[QE-users] [SPAM] bands.x output incomplete
SK
ksandinah at st.ug.edu.gh
Sun Jul 24 15:00:52 CEST 2022
Hello,
Kindly help me clarify this.
I was running bands.x for Cs2AgBiBr6 and was getting an error that
suggested: "wf_collect=.true." should be set. (i.e when I run without
mpirun but same run incompletely when I use mpirun.):
/bands.x < bandsOrig.in > bandsOrig.out/ -----------
[wf_collect=.true. error]
/mpirun -np 7 --oversubscribe bands.x //< bandsOrig.in > bandsOrig.out
/ -----------[runs but output indicated incomplete run]
I re-run the pw.x for bands with wf_collect=.true. included in &CONTROL
card.
Now whether with mpirun or not, bands.x gives no error but output file
indicates it did not terminate properly. What I mean by incomplete is
the output file did not have "JOB DONE." at the end, it stopped at the
line: negative rho (up, down): 4.106E-02 0.000E+00
Attached are my input and output files for scf, nscf, bands and bands.x
and info on CPU and RAM
I am running v.5.1 of QE.
Thank you and would very much appreciate some assistance.
Regards
Kenneth Sandinah
Graduate student
University of Ghana
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&plot nbnd= 56, nks= 90 /
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1.939 2.225 2.196 2.250 2.244 2.431 2.505 4.771 6.958 6.977
8.441 9.040 8.627 9.065 9.254 9.268
-0.092788 0.612372 0.053571
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.828 -10.501 -10.338 -10.335 -10.240 -10.235 -6.687 -3.909 -3.909
-3.905 -3.905 -3.873 -3.872 -0.965 -0.624 -0.607 0.550 0.514 0.561
0.924 0.945 1.060 1.368 1.335 1.539 1.542 1.686 1.936 2.152
1.943 2.210 2.180 2.257 2.242 2.436 2.581 4.826 6.923 6.965
8.476 9.040 8.658 9.100 9.262 9.283
-0.123718 0.612372 0.071429
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.826 -10.497 -10.341 -10.337 -10.242 -10.234 -6.686 -3.909 -3.908
-3.904 -3.903 -3.873 -3.873 -0.945 -0.617 -0.588 0.543 0.512 0.562
0.856 0.882 1.070 1.366 1.328 1.549 1.551 1.686 1.937 2.121
1.950 2.195 2.163 2.264 2.240 2.439 2.669 4.900 6.877 6.947
8.524 8.699 9.028 9.146 9.275 9.255
-0.154647 0.612372 0.089286
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.825 -10.493 -10.345 -10.340 -10.245 -10.232 -6.685 -3.908 -3.907
-3.901 -3.901 -3.873 -3.873 -0.920 -0.606 -0.564 0.535 0.509 0.564
0.780 0.809 1.082 1.364 1.326 1.553 1.556 1.687 1.937 2.091
1.958 2.180 2.145 2.269 2.238 2.441 2.763 4.991 6.821 6.922
8.583 8.749 8.992 9.204 9.290 9.241
-0.185577 0.612372 0.107143
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.823 -10.488 -10.350 -10.343 -10.247 -10.230 -6.684 -3.907 -3.906
-3.899 -3.899 -3.874 -3.874 -0.893 -0.590 -0.535 0.524 0.503 0.564
0.700 0.730 1.096 1.361 1.329 1.551 1.559 1.690 1.935 2.063
1.968 2.168 2.128 2.274 2.237 2.440 2.861 5.096 6.758 6.889
8.651 8.808 8.931 9.269 9.309 9.250
-0.216506 0.612372 0.125000
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.821 -10.482 -10.354 -10.347 -10.250 -10.229 -6.683 -3.906 -3.905
-3.897 -3.897 -3.874 -3.874 -0.866 -0.569 -0.501 0.509 0.488 0.558
0.631 0.651 1.111 1.358 1.334 1.542 1.561 1.694 1.928 2.038
1.977 2.160 2.111 2.278 2.238 2.436 2.958 5.213 6.692 6.847
8.727 8.855 8.872 9.325 9.342 9.276
-0.247436 0.612372 0.142857
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.819 -10.476 -10.359 -10.351 -10.252 -10.227 -6.681 -3.904 -3.904
-3.895 -3.895 -3.874 -3.874 -0.840 -0.538 -0.463 0.481 0.445 0.538
0.600 0.586 1.127 1.354 1.340 1.531 1.565 1.696 1.912 2.021
1.985 2.155 2.097 2.282 2.240 2.430 3.051 5.338 6.624 6.795
8.808 8.776 8.939 9.347 9.412 9.312
-0.278365 0.612372 0.160714
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.817 -10.470 -10.363 -10.356 -10.255 -10.226 -6.680 -3.903 -3.902
-3.893 -3.893 -3.874 -3.874 -0.818 -0.499 -0.421 0.427 0.367 0.525
0.596 0.548 1.143 1.351 1.344 1.518 1.573 1.698 1.885 2.012
1.992 2.154 2.084 2.284 2.246 2.421 3.137 5.469 6.558 6.732
8.893 8.701 9.006 9.366 9.479 9.355
-0.309295 0.612372 0.178571
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.815 -10.463 -10.367 -10.361 -10.257 -10.224 -6.679 -3.901 -3.901
-3.893 -3.892 -3.874 -3.874 -0.801 -0.450 -0.377 0.357 0.278 0.518
0.597 0.530 1.157 1.348 1.347 1.505 1.587 1.698 1.852 2.007
1.996 2.154 2.075 2.287 2.254 2.411 3.214 5.602 6.498 6.659
8.978 8.633 9.071 9.380 9.537 9.403
-0.340224 0.612372 0.196429
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.814 -10.457 -10.370 -10.366 -10.259 -10.223 -6.678 -3.899 -3.899
-3.892 -3.892 -3.874 -3.874 -0.789 -0.393 -0.333 0.289 0.187 0.514
0.600 0.521 1.171 1.345 1.346 1.494 1.607 1.698 1.814 2.005
1.999 2.155 2.068 2.289 2.265 2.399 3.277 5.733 6.447 6.577
9.060 8.578 9.129 9.388 9.579 9.454
-0.371154 0.612372 0.214286
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.813 -10.452 -10.372 -10.370 -10.260 -10.223 -6.677 -3.898 -3.898
-3.893 -3.893 -3.873 -3.873 -0.781 -0.332 -0.293 0.229 0.102 0.512
0.602 0.515 1.181 1.343 1.344 1.486 1.633 1.698 1.775 2.003
2.000 2.156 2.064 2.290 2.277 2.388 3.325 5.856 6.408 6.490
9.134 8.537 9.175 9.385 9.605 9.505
-0.402083 0.612372 0.232143
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.812 -10.449 -10.374 -10.373 -10.261 -10.222 -6.677 -3.896 -3.896
-3.894 -3.893 -3.873 -3.873 -0.776 -0.278 -0.264 0.187 0.033 0.511
0.603 0.511 1.188 1.342 1.342 1.481 1.664 1.698 1.736 2.002
2.001 2.156 2.062 2.291 2.287 2.378 3.355 5.956 6.383 6.411
9.192 8.512 9.205 9.374 9.617 9.554
-0.433013 0.612372 0.250000
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.812 -10.448 -10.374 -10.374 -10.261 -10.222 -6.677 -3.895 -3.895
-3.895 -3.894 -3.873 -3.873 -0.775 -0.252 -0.252 0.172 0.002 0.510
0.604 0.510 1.191 1.341 1.341 1.479 1.697 1.697 1.701 2.001
2.001 2.156 2.061 2.291 2.291 2.374 3.365 6.000 6.375 6.375
9.216 8.504 9.216 9.366 9.621 9.586
-0.416975 0.589692 0.277778
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.812 -10.446 -10.374 -10.374 -10.264 -10.220 -6.677 -3.898 -3.893
-3.897 -3.892 -3.874 -3.871 -0.767 -0.264 -0.240 0.171 0.002 0.489
0.604 0.531 1.142 1.327 1.359 1.507 1.693 1.701 1.700 1.995
2.003 2.157 2.055 2.256 2.328 2.397 3.366 6.004 6.346 6.403
9.119 8.474 9.321 9.367 9.573 9.584
-0.400938 0.567012 0.305556
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.813 -10.442 -10.374 -10.374 -10.271 -10.216 -6.677 -3.900 -3.890
-3.900 -3.889 -3.875 -3.870 -0.743 -0.274 -0.228 0.170 0.002 0.467
0.604 0.550 1.031 1.318 1.379 1.557 1.689 1.704 1.700 1.983
2.003 2.157 2.042 2.225 2.364 2.458 3.371 6.016 6.317 6.430
9.033 8.391 9.434 9.369 9.528 9.578
-0.384900 0.544331 0.333333
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.814 -10.436 -10.374 -10.374 -10.281 -10.211 -6.678 -3.903 -3.888
-3.902 -3.886 -3.876 -3.869 -0.703 -0.284 -0.216 0.166 0.002 0.447
0.604 0.566 0.895 1.313 1.400 1.602 1.686 1.705 1.700 1.964
2.002 2.158 2.028 2.201 2.398 2.541 3.379 6.036 6.290 6.454
8.956 8.270 9.551 9.369 9.487 9.568
-0.368863 0.521651 0.361111
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.108
-17.108 -10.815 -10.428 -10.375 -10.373 -10.292 -10.206 -6.679 -3.905 -3.886
-3.905 -3.884 -3.877 -3.868 -0.649 -0.292 -0.205 0.160 0.002 0.428
0.604 0.579 0.752 1.312 1.421 1.636 1.683 1.705 1.699 1.938
2.000 2.158 2.017 2.184 2.430 2.630 3.390 6.063 6.264 6.475
8.891 8.130 9.671 9.367 9.452 9.557
-0.352825 0.498970 0.388889
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.109
-17.107 -10.817 -10.418 -10.375 -10.373 -10.305 -10.202 -6.680 -3.907 -3.884
-3.906 -3.882 -3.878 -3.867 -0.582 -0.299 -0.195 0.149 0.002 0.411
0.604 0.589 0.612 1.316 1.441 1.660 1.683 1.703 1.699 1.907
1.998 2.159 2.008 2.173 2.456 2.715 3.404 6.096 6.242 6.493
8.837 7.984 9.363 9.546 9.423 9.705
-0.336788 0.476290 0.416667
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.109
-17.107 -10.818 -10.406 -10.375 -10.373 -10.318 -10.199 -6.681 -3.908 -3.882
-3.908 -3.880 -3.879 -3.866 -0.504 -0.304 -0.187 0.002 0.127 0.398
0.603 0.596 0.487 1.322 1.459 1.676 1.686 1.700 1.698 1.875
1.997 2.160 2.002 2.166 2.478 2.787 3.420 6.131 6.223 6.507
8.795 7.849 9.358 9.536 9.400 9.672
-0.320750 0.453609 0.444444
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.109
-17.107 -10.820 -10.394 -10.375 -10.373 -10.332 -10.197 -6.682 -3.909 -3.881
-3.909 -3.879 -3.880 -3.866 -0.421 -0.308 -0.180 0.002 0.089 0.388
0.603 0.600 0.393 1.329 1.473 1.687 1.690 1.698 1.698 1.846
1.996 2.160 1.998 2.163 2.494 2.839 3.435 6.165 6.210 6.518
8.765 7.738 9.354 9.529 9.383 9.649
-0.304713 0.430929 0.472222
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.109
-17.107 -10.820 -10.382 -10.375 -10.373 -10.345 -10.195 -6.682 -3.910 -3.880
-3.910 -3.879 -3.880 -3.865 -0.346 -0.310 -0.176 -0.000 0.038 0.382
0.603 0.603 0.339 1.334 1.482 1.692 1.695 1.695 1.698 1.824
1.995 2.161 1.995 2.161 2.503 2.871 3.447 6.189 6.201 6.524
8.747 7.664 9.350 9.524 9.373 9.635
-0.288675 0.408248 0.500000
-86.724 -50.212 -50.212 -50.212 -19.450 -19.450 -19.425 -19.425 -19.425 -17.109
-17.107 -10.821 -10.375 -10.375 -10.373 -10.352 -10.195 -6.682 -3.910 -3.880
-3.910 -3.878 -3.880 -3.865 -0.311 -0.311 -0.175 -0.006 0.015 0.380
0.603 0.603 0.324 1.336 1.486 1.694 1.694 1.698 1.698 1.816
1.995 2.161 1.995 2.161 2.507 2.882 3.451 6.198 6.198 6.526
8.741 7.638 9.349 9.522 9.370 9.630
-------------- next part --------------
&bands
prefix = 'orig'
filband = 'bandsOrig.dat'
outdir = './outOrig/'
/
-------------- next part --------------
--------------------------------------------------------------------------
[[10788,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: 109
Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
Program BANDS v.5.1 starts on 24Jul2022 at 9:44:45
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 5851 3253 889 295101 122445 17477
negative rho (up, down): 4.106E-02 0.000E+00
-------------- next part --------------
&CONTROL
wf_collect=.true.
calculation = 'bands'
etot_conv_thr = 1.0000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './outOrig/'
prefix = 'orig'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 3.6000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 0
nat = 10
nosym = .false.
ntyp = 4
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 2.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Ag 107.8682 Ag_ONCV_PBEsol-1.0.upf
Bi 208.9804 bi_pbesol_v1.uspp.F.UPF
Br 79.904 br_pbesol_v1.4.uspp.F.UPF
Cs 132.9054519 cs_pbesol_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
Cs 0.2500000000 0.2500000000 0.2500000000
Cs 0.7500000000 0.7500000000 0.7500000000
Ag 0.5000000000 0.5000000000 0.5000000000
Bi 0.0000000000 0.0000000000 0.0000000000
Br 0.2508060000 0.7491940000 0.2508060000
Br 0.2508060000 0.2508060000 0.7491940000
Br 0.7491940000 0.2508060000 0.7491940000
Br 0.2508060000 0.7491940000 0.7491940000
Br 0.7491940000 0.2508060000 0.2508060000
Br 0.7491940000 0.7491940000 0.2508060000
K_POINTS crystal
90
0.0000000000 0.0000000000 0.0000000000 1
0.0250000000 0.0000000000 0.0250000000 1
0.0500000000 0.0000000000 0.0500000000 1
0.0750000000 0.0000000000 0.0750000000 1
0.1000000000 0.0000000000 0.1000000000 1
0.1250000000 0.0000000000 0.1250000000 1
0.1500000000 0.0000000000 0.1500000000 1
0.1750000000 0.0000000000 0.1750000000 1
0.2000000000 0.0000000000 0.2000000000 1
0.2250000000 0.0000000000 0.2250000000 1
0.2500000000 0.0000000000 0.2500000000 1
0.2750000000 0.0000000000 0.2750000000 1
0.3000000000 0.0000000000 0.3000000000 1
0.3250000000 0.0000000000 0.3250000000 1
0.3500000000 0.0000000000 0.3500000000 1
0.3750000000 0.0000000000 0.3750000000 1
0.4000000000 0.0000000000 0.4000000000 1
0.4250000000 0.0000000000 0.4250000000 1
0.4500000000 0.0000000000 0.4500000000 1
0.4750000000 0.0000000000 0.4750000000 1
0.5000000000 0.0000000000 0.5000000000 1
0.5208333333 0.0416666667 0.5208333333 1
0.5416666667 0.0833333333 0.5416666667 1
0.5625000000 0.1250000000 0.5625000000 1
0.5833333333 0.1666666667 0.5833333333 1
0.6041666667 0.2083333333 0.6041666667 1
0.6250000000 0.2500000000 0.6250000000 1
0.3750000000 0.3750000000 0.7500000000 1
0.3579545455 0.3579545455 0.7159090909 1
0.3409090909 0.3409090909 0.6818181818 1
0.3238636364 0.3238636364 0.6477272727 1
0.3068181818 0.3068181818 0.6136363636 1
0.2897727273 0.2897727273 0.5795454545 1
0.2727272727 0.2727272727 0.5454545455 1
0.2556818182 0.2556818182 0.5113636364 1
0.2386363636 0.2386363636 0.4772727273 1
0.2215909091 0.2215909091 0.4431818182 1
0.2045454545 0.2045454545 0.4090909091 1
0.1875000000 0.1875000000 0.3750000000 1
0.1704545455 0.1704545455 0.3409090909 1
0.1534090909 0.1534090909 0.3068181818 1
0.1363636364 0.1363636364 0.2727272727 1
0.1193181818 0.1193181818 0.2386363636 1
0.1022727273 0.1022727273 0.2045454545 1
0.0852272727 0.0852272727 0.1704545455 1
0.0681818182 0.0681818182 0.1363636364 1
0.0511363636 0.0511363636 0.1022727273 1
0.0340909091 0.0340909091 0.0681818182 1
0.0170454545 0.0170454545 0.0340909091 1
0.0000000000 0.0000000000 0.0000000000 1
0.0294117647 0.0294117647 0.0294117647 1
0.0588235294 0.0588235294 0.0588235294 1
0.0882352941 0.0882352941 0.0882352941 1
0.1176470588 0.1176470588 0.1176470588 1
0.1470588235 0.1470588235 0.1470588235 1
0.1764705882 0.1764705882 0.1764705882 1
0.2058823529 0.2058823529 0.2058823529 1
0.2352941176 0.2352941176 0.2352941176 1
0.2647058824 0.2647058824 0.2647058824 1
0.2941176471 0.2941176471 0.2941176471 1
0.3235294118 0.3235294118 0.3235294118 1
0.3529411765 0.3529411765 0.3529411765 1
0.3823529412 0.3823529412 0.3823529412 1
0.4117647059 0.4117647059 0.4117647059 1
0.4411764706 0.4411764706 0.4411764706 1
0.4705882353 0.4705882353 0.4705882353 1
0.5000000000 0.5000000000 0.5000000000 1
0.5000000000 0.4821428571 0.5178571429 1
0.5000000000 0.4642857143 0.5357142857 1
0.5000000000 0.4464285714 0.5535714286 1
0.5000000000 0.4285714286 0.5714285714 1
0.5000000000 0.4107142857 0.5892857143 1
0.5000000000 0.3928571429 0.6071428571 1
0.5000000000 0.3750000000 0.6250000000 1
0.5000000000 0.3571428571 0.6428571429 1
0.5000000000 0.3392857143 0.6607142857 1
0.5000000000 0.3214285714 0.6785714286 1
0.5000000000 0.3035714286 0.6964285714 1
0.5000000000 0.2857142857 0.7142857143 1
0.5000000000 0.2678571429 0.7321428571 1
0.5000000000 0.2500000000 0.7500000000 1
0.5000000000 0.2222222222 0.7222222222 1
0.5000000000 0.1944444444 0.6944444444 1
0.5000000000 0.1666666667 0.6666666667 1
0.5000000000 0.1388888889 0.6388888889 1
0.5000000000 0.1111111111 0.6111111111 1
0.5000000000 0.0833333333 0.5833333333 1
0.5000000000 0.0555555556 0.5555555556 1
0.5000000000 0.0277777778 0.5277777778 1
0.5000000000 0.0000000000 0.5000000000 1
CELL_PARAMETERS angstrom
2.3450386024 6.6327707915 4.0617260050
2.3450386024 6.6327707915 -4.0617260050
-4.6900772047 6.6327707915 -0.0000000000
-------------- next part --------------
--------------------------------------------------------------------------
[[26497,1],4]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: 109
Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
Program PWSCF v.5.1 starts on 24Jul2022 at 8:12:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 7 processors
R & G space division: proc/nbgrp/npool/nimage = 7
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
./outOrig/orig.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 835 464 127 42157 17483 2496
Max 836 465 127 42158 17507 2497
Sum 5851 3253 889 295101 122445 17477
bravais-lattice index = 0
lattice parameter (alat) = 15.3511 a.u.
unit-cell volume = 2558.0172 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
number of electrons = 94.00
number of Kohn-Sham states= 56
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 360.0000 Ry
Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0)
celldm(1)= 15.351100 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.288675 0.816497 0.500000 )
a(2) = ( 0.288675 0.816497 -0.500000 )
a(3) = ( -0.577350 0.816497 -0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.577350 0.408248 1.000000 )
b(2) = ( 0.577350 0.408248 -1.000000 )
b(3) = ( -1.154701 0.408248 0.000000 )
PseudoPot. # 1 for Ag read from file:
./pseudo/Ag_ONCV_PBEsol-1.0.upf
MD5 check sum: be0296cafe7c2d67c3292db0cbbac4d1
Pseudo is Norm-conserving, Zval = 19.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1380 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for Bi read from file:
./pseudo/bi_pbesol_v1.uspp.F.UPF
MD5 check sum: 588b87649a5c12ad5a0392deab1dcc00
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 3 for Br read from file:
./pseudo/br_pbesol_v1.4.uspp.F.UPF
MD5 check sum: 7bf6084e715f6bfd1944787c04c43e72
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 879 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
PseudoPot. # 4 for Cs read from file:
./pseudo/cs_pbesol_v1.uspp.F.UPF
MD5 check sum: ae4559e5c840913b791237f814e2d884
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 905 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.500 1.500 1.500
1.500 1.500
atomic species valence mass pseudopotential
Ag 19.00 107.86820 Ag( 1.00)
Bi 15.00 208.98040 Bi( 1.00)
Br 7.00 79.90400 Br( 1.00)
Cs 9.00 132.90545 Cs( 1.00)
4 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
point group C_2h (2/m)
there are 4 classes
the character table:
E C2 i s_h
A_g 1.00 1.00 1.00 1.00
B_g 1.00 -1.00 1.00 -1.00
A_u 1.00 1.00 -1.00 -1.00
B_u 1.00 -1.00 -1.00 1.00
the symmetry operations in each class:
E 1
C2 2
i 3
s_h 4
Cartesian axes
site n. atom positions (alat units)
1 Cs tau( 1) = ( 0.0000000 0.6123724 0.0000000 )
2 Cs tau( 2) = ( 0.0000000 1.8371173 0.0000000 )
3 Ag tau( 3) = ( 0.0000000 1.2247449 0.0000000 )
4 Bi tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
5 Br tau( 5) = ( 0.1438722 1.0212788 -0.2491940 )
6 Br tau( 6) = ( -0.2877444 1.0212788 0.0000000 )
7 Br tau( 7) = ( -0.1438722 1.4282109 0.2491940 )
8 Br tau( 8) = ( -0.1438722 1.4282109 -0.2491940 )
9 Br tau( 9) = ( 0.1438722 1.0212788 0.2491940 )
10 Br tau( 10) = ( 0.2877444 1.4282109 0.0000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Cs tau( 1) = ( 0.2500000 0.2500000 0.2500000 )
2 Cs tau( 2) = ( 0.7500000 0.7500000 0.7500000 )
3 Ag tau( 3) = ( 0.5000000 0.5000000 0.5000000 )
4 Bi tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
5 Br tau( 5) = ( 0.2508060 0.7491940 0.2508060 )
6 Br tau( 6) = ( 0.2508060 0.2508060 0.7491940 )
7 Br tau( 7) = ( 0.7491940 0.2508060 0.7491940 )
8 Br tau( 8) = ( 0.2508060 0.7491940 0.7491940 )
9 Br tau( 9) = ( 0.7491940 0.2508060 0.2508060 )
10 Br tau( 10) = ( 0.7491940 0.7491940 0.2508060 )
number of k points= 90 Marzari-Vanderbilt smearing, width (Ry)= 0.0147
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222
k( 2) = ( -0.0144338 0.0204124 0.0250000), wk = 0.0222222
k( 3) = ( -0.0288675 0.0408248 0.0500000), wk = 0.0222222
k( 4) = ( -0.0433013 0.0612372 0.0750000), wk = 0.0222222
k( 5) = ( -0.0577350 0.0816497 0.1000000), wk = 0.0222222
k( 6) = ( -0.0721688 0.1020621 0.1250000), wk = 0.0222222
k( 7) = ( -0.0866025 0.1224745 0.1500000), wk = 0.0222222
k( 8) = ( -0.1010363 0.1428869 0.1750000), wk = 0.0222222
k( 9) = ( -0.1154701 0.1632993 0.2000000), wk = 0.0222222
k( 10) = ( -0.1299038 0.1837117 0.2250000), wk = 0.0222222
k( 11) = ( -0.1443376 0.2041241 0.2500000), wk = 0.0222222
k( 12) = ( -0.1587713 0.2245366 0.2750000), wk = 0.0222222
k( 13) = ( -0.1732051 0.2449490 0.3000000), wk = 0.0222222
k( 14) = ( -0.1876388 0.2653614 0.3250000), wk = 0.0222222
k( 15) = ( -0.2020726 0.2857738 0.3500000), wk = 0.0222222
k( 16) = ( -0.2165064 0.3061862 0.3750000), wk = 0.0222222
k( 17) = ( -0.2309401 0.3265986 0.4000000), wk = 0.0222222
k( 18) = ( -0.2453739 0.3470110 0.4250000), wk = 0.0222222
k( 19) = ( -0.2598076 0.3674235 0.4500000), wk = 0.0222222
k( 20) = ( -0.2742414 0.3878359 0.4750000), wk = 0.0222222
k( 21) = ( -0.2886751 0.4082483 0.5000000), wk = 0.0222222
k( 22) = ( -0.2766470 0.4422690 0.4791667), wk = 0.0222222
k( 23) = ( -0.2646189 0.4762897 0.4583333), wk = 0.0222222
k( 24) = ( -0.2525907 0.5103104 0.4375000), wk = 0.0222222
k( 25) = ( -0.2405626 0.5443311 0.4166667), wk = 0.0222222
k( 26) = ( -0.2285345 0.5783517 0.3958333), wk = 0.0222222
k( 27) = ( -0.2165064 0.6123724 0.3750000), wk = 0.0222222
k( 28) = ( -0.4330127 0.6123724 0.0000000), wk = 0.0222222
k( 29) = ( -0.4133303 0.5845373 0.0000000), wk = 0.0222222
k( 30) = ( -0.3936479 0.5567022 0.0000000), wk = 0.0222222
k( 31) = ( -0.3739655 0.5288671 0.0000000), wk = 0.0222222
k( 32) = ( -0.3542831 0.5010320 0.0000000), wk = 0.0222222
k( 33) = ( -0.3346007 0.4731969 0.0000000), wk = 0.0222222
k( 34) = ( -0.3149183 0.4453618 0.0000000), wk = 0.0222222
k( 35) = ( -0.2952359 0.4175267 0.0000000), wk = 0.0222222
k( 36) = ( -0.2755535 0.3896915 0.0000000), wk = 0.0222222
k( 37) = ( -0.2558711 0.3618564 0.0000000), wk = 0.0222222
k( 38) = ( -0.2361887 0.3340213 0.0000000), wk = 0.0222222
k( 39) = ( -0.2165064 0.3061862 0.0000000), wk = 0.0222222
k( 40) = ( -0.1968240 0.2783511 0.0000000), wk = 0.0222222
k( 41) = ( -0.1771416 0.2505160 0.0000000), wk = 0.0222222
k( 42) = ( -0.1574592 0.2226809 0.0000000), wk = 0.0222222
k( 43) = ( -0.1377768 0.1948458 0.0000000), wk = 0.0222222
k( 44) = ( -0.1180944 0.1670107 0.0000000), wk = 0.0222222
k( 45) = ( -0.0984120 0.1391756 0.0000000), wk = 0.0222222
k( 46) = ( -0.0787296 0.1113404 0.0000000), wk = 0.0222222
k( 47) = ( -0.0590472 0.0835053 0.0000000), wk = 0.0222222
k( 48) = ( -0.0393648 0.0556702 0.0000000), wk = 0.0222222
k( 49) = ( -0.0196824 0.0278351 0.0000000), wk = 0.0222222
k( 50) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222
k( 51) = ( 0.0000000 0.0360219 0.0000000), wk = 0.0222222
k( 52) = ( 0.0000000 0.0720438 0.0000000), wk = 0.0222222
k( 53) = ( 0.0000000 0.1080657 0.0000000), wk = 0.0222222
k( 54) = ( 0.0000000 0.1440876 0.0000000), wk = 0.0222222
k( 55) = ( 0.0000000 0.1801095 0.0000000), wk = 0.0222222
k( 56) = ( 0.0000000 0.2161314 0.0000000), wk = 0.0222222
k( 57) = ( 0.0000000 0.2521534 0.0000000), wk = 0.0222222
k( 58) = ( 0.0000000 0.2881753 0.0000000), wk = 0.0222222
k( 59) = ( 0.0000000 0.3241972 0.0000000), wk = 0.0222222
k( 60) = ( 0.0000000 0.3602191 0.0000000), wk = 0.0222222
k( 61) = ( 0.0000000 0.3962410 0.0000000), wk = 0.0222222
k( 62) = ( 0.0000000 0.4322629 0.0000000), wk = 0.0222222
k( 63) = ( 0.0000000 0.4682848 0.0000000), wk = 0.0222222
k( 64) = ( 0.0000000 0.5043067 0.0000000), wk = 0.0222222
k( 65) = ( 0.0000000 0.5403286 0.0000000), wk = 0.0222222
k( 66) = ( 0.0000000 0.5763505 0.0000000), wk = 0.0222222
k( 67) = ( 0.0000000 0.6123724 0.0000000), wk = 0.0222222
k( 68) = ( -0.0309295 0.6123724 0.0178571), wk = 0.0222222
k( 69) = ( -0.0618590 0.6123724 0.0357143), wk = 0.0222222
k( 70) = ( -0.0927884 0.6123724 0.0535714), wk = 0.0222222
k( 71) = ( -0.1237179 0.6123724 0.0714286), wk = 0.0222222
k( 72) = ( -0.1546474 0.6123724 0.0892857), wk = 0.0222222
k( 73) = ( -0.1855769 0.6123724 0.1071429), wk = 0.0222222
k( 74) = ( -0.2165064 0.6123724 0.1250000), wk = 0.0222222
k( 75) = ( -0.2474358 0.6123724 0.1428571), wk = 0.0222222
k( 76) = ( -0.2783653 0.6123724 0.1607143), wk = 0.0222222
k( 77) = ( -0.3092948 0.6123724 0.1785714), wk = 0.0222222
k( 78) = ( -0.3402243 0.6123724 0.1964286), wk = 0.0222222
k( 79) = ( -0.3711537 0.6123724 0.2142857), wk = 0.0222222
k( 80) = ( -0.4020832 0.6123724 0.2321429), wk = 0.0222222
k( 81) = ( -0.4330127 0.6123724 0.2500000), wk = 0.0222222
k( 82) = ( -0.4169752 0.5896920 0.2777778), wk = 0.0222222
k( 83) = ( -0.4009377 0.5670115 0.3055556), wk = 0.0222222
k( 84) = ( -0.3849002 0.5443311 0.3333333), wk = 0.0222222
k( 85) = ( -0.3688627 0.5216506 0.3611111), wk = 0.0222222
k( 86) = ( -0.3528252 0.4989701 0.3888889), wk = 0.0222222
k( 87) = ( -0.3367877 0.4762897 0.4166667), wk = 0.0222222
k( 88) = ( -0.3207501 0.4536092 0.4444444), wk = 0.0222222
k( 89) = ( -0.3047126 0.4309288 0.4722222), wk = 0.0222222
k( 90) = ( -0.2886751 0.4082483 0.5000000), wk = 0.0222222
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222
k( 2) = ( 0.0250000 0.0000000 0.0250000), wk = 0.0222222
k( 3) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0222222
k( 4) = ( 0.0750000 -0.0000000 0.0750000), wk = 0.0222222
k( 5) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0222222
k( 6) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0222222
k( 7) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0222222
k( 8) = ( 0.1750000 -0.0000000 0.1750000), wk = 0.0222222
k( 9) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0222222
k( 10) = ( 0.2250000 0.0000000 0.2250000), wk = 0.0222222
k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0222222
k( 12) = ( 0.2750000 0.0000000 0.2750000), wk = 0.0222222
k( 13) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0222222
k( 14) = ( 0.3250000 0.0000000 0.3250000), wk = 0.0222222
k( 15) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0222222
k( 16) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0222222
k( 17) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0222222
k( 18) = ( 0.4250000 0.0000000 0.4250000), wk = 0.0222222
k( 19) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0222222
k( 20) = ( 0.4750000 0.0000000 0.4750000), wk = 0.0222222
k( 21) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0222222
k( 22) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0222222
k( 23) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0222222
k( 24) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0222222
k( 25) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0222222
k( 26) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0222222
k( 27) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0222222
k( 28) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0222222
k( 29) = ( 0.3579545 0.3579545 0.7159091), wk = 0.0222222
k( 30) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0222222
k( 31) = ( 0.3238636 0.3238636 0.6477273), wk = 0.0222222
k( 32) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0222222
k( 33) = ( 0.2897727 0.2897727 0.5795455), wk = 0.0222222
k( 34) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0222222
k( 35) = ( 0.2556818 0.2556818 0.5113636), wk = 0.0222222
k( 36) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0222222
k( 37) = ( 0.2215909 0.2215909 0.4431818), wk = 0.0222222
k( 38) = ( 0.2045455 0.2045455 0.4090909), wk = 0.0222222
k( 39) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0222222
k( 40) = ( 0.1704545 0.1704545 0.3409091), wk = 0.0222222
k( 41) = ( 0.1534091 0.1534091 0.3068182), wk = 0.0222222
k( 42) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0222222
k( 43) = ( 0.1193182 0.1193182 0.2386364), wk = 0.0222222
k( 44) = ( 0.1022727 0.1022727 0.2045455), wk = 0.0222222
k( 45) = ( 0.0852273 0.0852273 0.1704545), wk = 0.0222222
k( 46) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0222222
k( 47) = ( 0.0511364 0.0511364 0.1022727), wk = 0.0222222
k( 48) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0222222
k( 49) = ( 0.0170455 0.0170455 0.0340909), wk = 0.0222222
k( 50) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222
k( 51) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0222222
k( 52) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0222222
k( 53) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0222222
k( 54) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0222222
k( 55) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0222222
k( 56) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0222222
k( 57) = ( 0.2058824 0.2058824 0.2058824), wk = 0.0222222
k( 58) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0222222
k( 59) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0222222
k( 60) = ( 0.2941176 0.2941176 0.2941176), wk = 0.0222222
k( 61) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0222222
k( 62) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0222222
k( 63) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0222222
k( 64) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0222222
k( 65) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0222222
k( 66) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0222222
k( 67) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0222222
k( 68) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0222222
k( 69) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0222222
k( 70) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0222222
k( 71) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0222222
k( 72) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0222222
k( 73) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0222222
k( 74) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0222222
k( 75) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0222222
k( 76) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0222222
k( 77) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0222222
k( 78) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0222222
k( 79) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0222222
k( 80) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0222222
k( 81) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0222222
k( 82) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0222222
k( 83) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0222222
k( 84) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0222222
k( 85) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0222222
k( 86) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0222222
k( 87) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0222222
k( 88) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0222222
k( 89) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0222222
k( 90) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0222222
Dense grid: 295101 G-vectors FFT dimensions: ( 96, 96, 96)
Smooth grid: 122445 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.88 Mb ( 2205, 56)
NL pseudopotentials 6.06 Mb ( 2205, 180)
Each V/rho on FFT grid 1.97 Mb ( 129024)
Each G-vector array 0.32 Mb ( 42158)
G-vector shells 0.02 Mb ( 3096)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 7.54 Mb ( 2205, 224)
Each subspace H/S matrix 0.77 Mb ( 224, 224)
Each <psi_i|beta_j> matrix 0.15 Mb ( 180, 56)
The potential is recalculated from file :
./outOrig/orig.save/charge-density.dat
negative rho (up, down): 4.106E-02 0.000E+00
Starting wfc are 69 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 47.2 secs
Computing kpt #: 2
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 92.5 secs
Computing kpt #: 3
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 139.7 secs
Computing kpt #: 4
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 185.6 secs
Computing kpt #: 5
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 230.7 secs
Computing kpt #: 6
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 276.7 secs
Computing kpt #: 7
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 321.5 secs
Computing kpt #: 8
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 367.7 secs
Computing kpt #: 9
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 414.0 secs
Computing kpt #: 10
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 459.2 secs
Computing kpt #: 11
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 504.2 secs
Computing kpt #: 12
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 550.2 secs
Computing kpt #: 13
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 594.1 secs
Computing kpt #: 14
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 637.1 secs
Computing kpt #: 15
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 683.2 secs
Computing kpt #: 16
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 727.6 secs
Computing kpt #: 17
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 772.5 secs
Computing kpt #: 18
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 816.2 secs
Computing kpt #: 19
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 862.3 secs
Computing kpt #: 20
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 905.9 secs
Computing kpt #: 21
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 951.1 secs
Computing kpt #: 22
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 997.5 secs
Computing kpt #: 23
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1043.3 secs
Computing kpt #: 24
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1088.4 secs
Computing kpt #: 25
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1134.5 secs
Computing kpt #: 26
total cpu time spent up to now is 1177.9 secs
Computing kpt #: 27
total cpu time spent up to now is 1214.8 secs
Computing kpt #: 28
total cpu time spent up to now is 1251.6 secs
Computing kpt #: 29
total cpu time spent up to now is 1291.1 secs
Computing kpt #: 30
total cpu time spent up to now is 1335.8 secs
Computing kpt #: 31
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1384.1 secs
Computing kpt #: 32
total cpu time spent up to now is 1427.8 secs
Computing kpt #: 33
total cpu time spent up to now is 1468.3 secs
Computing kpt #: 34
total cpu time spent up to now is 1508.4 secs
Computing kpt #: 35
total cpu time spent up to now is 1547.0 secs
Computing kpt #: 36
total cpu time spent up to now is 1587.8 secs
Computing kpt #: 37
total cpu time spent up to now is 1628.8 secs
Computing kpt #: 38
total cpu time spent up to now is 1669.8 secs
Computing kpt #: 39
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1715.1 secs
Computing kpt #: 40
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1761.3 secs
Computing kpt #: 41
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1805.1 secs
Computing kpt #: 42
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1850.3 secs
Computing kpt #: 43
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1896.1 secs
Computing kpt #: 44
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1941.1 secs
Computing kpt #: 45
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1984.8 secs
Computing kpt #: 46
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2028.6 secs
Computing kpt #: 47
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2073.0 secs
Computing kpt #: 48
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2116.7 secs
Computing kpt #: 49
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2161.4 secs
Computing kpt #: 50
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2205.3 secs
Computing kpt #: 51
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2249.1 secs
Computing kpt #: 52
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2293.8 secs
Computing kpt #: 53
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2337.6 secs
Computing kpt #: 54
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2383.0 secs
Computing kpt #: 55
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2427.5 secs
Computing kpt #: 56
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2473.0 secs
Computing kpt #: 57
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2518.9 secs
Computing kpt #: 58
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2564.3 secs
Computing kpt #: 59
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2609.9 secs
Computing kpt #: 60
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2655.5 secs
Computing kpt #: 61
total cpu time spent up to now is 2695.6 secs
Computing kpt #: 62
total cpu time spent up to now is 2736.8 secs
Computing kpt #: 63
total cpu time spent up to now is 2778.8 secs
Computing kpt #: 64
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2821.9 secs
Computing kpt #: 65
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2867.6 secs
Computing kpt #: 66
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2913.2 secs
Computing kpt #: 67
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2959.7 secs
Computing kpt #: 68
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 3007.4 secs
Computing kpt #: 69
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3054.7 secs
Computing kpt #: 70
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 3103.7 secs
Computing kpt #: 71
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 3151.9 secs
Computing kpt #: 72
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 3200.6 secs
Computing kpt #: 73
total cpu time spent up to now is 3241.7 secs
Computing kpt #: 74
total cpu time spent up to now is 3289.3 secs
Computing kpt #: 75
total cpu time spent up to now is 3335.5 secs
Computing kpt #: 76
total cpu time spent up to now is 3381.9 secs
Computing kpt #: 77
total cpu time spent up to now is 3424.3 secs
Computing kpt #: 78
total cpu time spent up to now is 3470.4 secs
Computing kpt #: 79
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3516.7 secs
Computing kpt #: 80
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 3565.0 secs
Computing kpt #: 81
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3611.2 secs
Computing kpt #: 82
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3657.7 secs
Computing kpt #: 83
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3704.1 secs
Computing kpt #: 84
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3751.1 secs
Computing kpt #: 85
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3794.8 secs
Computing kpt #: 86
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3841.2 secs
Computing kpt #: 87
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3885.8 secs
Computing kpt #: 88
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3930.0 secs
Computing kpt #: 89
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3975.3 secs
Computing kpt #: 90
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 4020.4 secs
ethr = 2.13E-12, avg # of iterations =111.2
total cpu time spent up to now is 4020.4 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 15353 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1104 -17.1061 -10.9234 -10.3690 -10.3690 -10.3690 -10.1971
-10.1971 -6.7772 -3.9490 -3.9490 -3.9490 -3.8992 -3.8992 -3.8992
-0.3906 -0.3906 -0.3906 0.0171 0.0171 0.4916 0.4916 0.4916
0.6891 1.6271 1.6271 1.6271 1.9716 1.9716 1.9716 2.1278
2.1278 2.1278 2.5206 2.5206 2.5206 2.8871 2.8871 5.7534
5.7534 5.7534 7.0520 8.2254 8.2254 8.3068 8.7297 9.0661
k =-0.0144 0.0204 0.0250 ( 15297 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1104 -17.1061 -10.9228 -10.3694 -10.3690 -10.3690 -10.1976
-10.1971 -6.7765 -3.9487 -3.9487 -3.9485 -3.8991 -3.8991 -3.8991
-0.4077 -0.3902 -0.3902 0.0171 0.0314 0.4910 0.4924 0.4924
0.6984 1.6254 1.6254 1.6261 1.9706 1.9720 1.9720 2.1277
2.1277 2.1282 2.5172 2.5172 2.5205 2.8710 2.8870 5.7566
5.7566 5.7587 7.0617 8.2298 8.2310 8.3114 8.7349 9.0694
k =-0.0289 0.0408 0.0500 ( 15285 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1103 -17.1061 -10.9211 -10.3707 -10.3692 -10.3692 -10.1992
-10.1970 -6.7743 -3.9480 -3.9480 -3.9470 -3.8988 -3.8988 -3.8987
-0.4511 -0.3890 -0.3890 0.0170 0.0662 0.4892 0.4950 0.4950
0.7263 1.6207 1.6207 1.6232 1.9676 1.9733 1.9733 2.1274
2.1274 2.1294 2.5070 2.5070 2.5202 2.8240 2.8869 5.7660
5.7660 5.7738 7.0903 8.2426 8.2475 8.3250 8.7504 9.0798
k =-0.0433 0.0612 0.0750 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1103 -17.1062 -10.9182 -10.3726 -10.3693 -10.3693 -10.2019
-10.1969 -6.7709 -3.9468 -3.9468 -3.9445 -3.8982 -3.8982 -3.8980
-0.5071 -0.3870 -0.3870 0.0169 0.1074 0.4862 0.4991 0.4991
0.7722 1.6132 1.6132 1.6184 1.9626 1.9751 1.9751 2.1269
2.1269 2.1313 2.4903 2.4903 2.5198 2.7500 2.8868 5.7813
5.7813 5.7972 7.1369 8.2635 8.2749 8.3479 8.7761 9.0929
k =-0.0577 0.0816 0.1000 ( 15305 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1102 -17.1062 -10.9142 -10.3753 -10.3696 -10.3696 -10.2057
-10.1968 -6.7662 -3.9453 -3.9453 -3.9412 -3.8974 -3.8974 -3.8972
-0.5655 -0.3842 -0.3842 0.0168 0.1454 0.4821 0.5046 0.5046
0.8339 1.6036 1.6036 1.6120 1.9559 1.9772 1.9772 2.1263
2.1263 2.1331 2.4675 2.4675 2.5193 2.6552 2.8866 5.8020
5.8020 5.8269 7.1999 8.2917 8.3127 8.3798 8.8117 9.0999
k =-0.0722 0.1021 0.1250 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1101 -17.1063 -10.9093 -10.3784 -10.3699 -10.3699 -10.2105
-10.1967 -6.7604 -3.9433 -3.9433 -3.9370 -3.8964 -3.8964 -3.8961
-0.6205 -0.3807 -0.3807 0.0167 0.1766 0.4769 0.5115 0.5115
0.9071 1.5924 1.5924 1.6041 1.9476 1.9791 1.9791 2.1255
2.1255 2.1304 2.4394 2.4394 2.5185 2.5509 2.8863 5.8273
5.8273 5.8608 7.2771 8.3262 8.3604 8.4205 8.8570 9.1183
k =-0.0866 0.1225 0.1500 ( 15261 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1100 -17.1063 -10.9034 -10.3819 -10.3702 -10.3702 -10.2164
-10.1966 -6.7539 -3.9410 -3.9410 -3.9321 -3.8953 -3.8953 -3.8948
-0.6686 -0.3765 -0.3765 0.0166 0.2006 0.4707 0.5195 0.5195
0.9855 1.5804 1.5804 1.5950 1.9380 1.9806 1.9806 2.1086
2.1246 2.1246 2.4065 2.4065 2.4588 2.5177 2.8860 5.8565
5.8565 5.8973 7.3666 8.3660 8.4175 8.4693 8.9115 9.1409
k =-0.1010 0.1429 0.1750 ( 15281 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1099 -17.1064 -10.8968 -10.3856 -10.3706 -10.3706 -10.2232
-10.1964 -6.7467 -3.9384 -3.9384 -3.9266 -3.8940 -3.8940 -3.8933
-0.7076 -0.3717 -0.3717 0.0164 0.2185 0.4637 0.5283 0.5283
1.0627 1.5685 1.5685 1.5849 1.9273 1.9812 1.9812 2.0399
2.1233 2.1233 2.3698 2.3698 2.4141 2.5168 2.8857 5.8885
5.8885 5.9354 7.4659 8.4098 8.4830 8.5252 8.9747 9.1678
k =-0.1155 0.1633 0.2000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1098 -17.1065 -10.8895 -10.3892 -10.3710 -10.3710 -10.2310
-10.1962 -6.7391 -3.9356 -3.9356 -3.9207 -3.8926 -3.8926 -3.8918
-0.7359 -0.3664 -0.3664 0.0162 0.2316 0.4560 0.5376 0.5376
1.1323 1.5574 1.5574 1.5742 1.9157 1.9185 1.9808 1.9808
2.1215 2.1215 2.3304 2.3304 2.4292 2.5158 2.8853 5.9226
5.9226 5.9744 7.5731 8.4556 8.5561 8.5869 9.0460 9.1978
k =-0.1299 0.1837 0.2250 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1097 -17.1066 -10.8818 -10.3926 -10.3715 -10.3715 -10.2397
-10.1960 -6.7315 -3.9326 -3.9326 -3.9143 -3.8912 -3.8912 -3.8902
-0.7524 -0.3606 -0.3606 0.0160 0.2412 0.4478 0.5471 0.5471
1.1897 1.5479 1.5479 1.5631 1.7671 1.9037 1.9790 1.9790
2.1185 2.1185 2.2900 2.2900 2.4862 2.5147 2.8849 5.9576
5.9576 6.0144 7.6857 8.4997 8.6356 8.6529 9.1247 9.2317
k =-0.1443 0.2041 0.2500 ( 15280 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8737 -10.3955 -10.3720 -10.3720 -10.2492
-10.1958 -6.7239 -3.9296 -3.9296 -3.9078 -3.8897 -3.8897 -3.8885
-0.7566 -0.3546 -0.3546 0.0158 0.2481 0.4391 0.5566 0.5566
1.2311 1.5407 1.5407 1.5520 1.6043 1.8915 1.9756 1.9756
2.1130 2.1130 2.2507 2.2507 2.5136 2.5705 2.8845 5.9927
5.9927 6.0554 7.8015 8.5361 8.7201 8.7219 9.2099 9.2689
k =-0.1588 0.2245 0.2750 ( 15292 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1094 -17.1068 -10.8656 -10.3977 -10.3724 -10.3724 -10.2594
-10.1956 -6.7166 -3.9266 -3.9266 -3.9012 -3.8882 -3.8882 -3.8869
-0.7478 -0.3483 -0.3483 0.0156 0.2529 0.4304 0.5656 0.5656
1.2477 1.4472 1.5366 1.5366 1.5410 1.8793 1.9702 1.9702
2.1025 2.1025 2.2161 2.2161 2.5125 2.6735 2.8842 6.0270
6.0270 6.0982 7.9169 8.5546 8.7931 8.8081 9.2709 9.2995
k =-0.1732 0.2449 0.3000 ( 15304 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1093 -17.1069 -10.8576 -10.3990 -10.3729 -10.3729 -10.2703
-10.1954 -6.7098 -3.9236 -3.9236 -3.8948 -3.8867 -3.8867 -3.8853
-0.7259 -0.3421 -0.3421 0.0154 0.2559 0.4216 0.5739 0.5739
1.1891 1.3523 1.5306 1.5362 1.5362 1.8676 1.9615 1.9615
2.0846 2.0846 2.1908 2.1908 2.5115 2.7885 2.8838 6.0596
6.0596 6.1433 8.0262 8.5437 8.8663 8.8977 9.2451 9.3511
k =-0.1876 0.2654 0.3250 ( 15308 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1069 -10.8500 -10.3993 -10.3733 -10.3733 -10.2816
-10.1953 -6.7035 -3.9208 -3.9208 -3.8887 -3.8853 -3.8853 -3.8838
-0.6907 -0.3360 -0.3360 0.0152 0.2573 0.4132 0.5813 0.5813
1.0417 1.3389 1.5208 1.5400 1.5400 1.8566 1.9476 1.9476
2.0606 2.0606 2.1759 2.1759 2.5105 2.8834 2.9092 6.0899
6.0899 6.1917 8.1152 8.5053 8.9420 8.9868 9.2465 9.3957
k =-0.2021 0.2858 0.3500 ( 15304 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1070 -10.8428 -10.3984 -10.3737 -10.3737 -10.2933
-10.1951 -6.6980 -3.9182 -3.9182 -3.8840 -3.8840 -3.8830 -3.8825
-0.6424 -0.3302 -0.3302 0.0151 0.2568 0.4053 0.5876 0.5876
0.8778 1.3396 1.5120 1.5483 1.5483 1.8465 1.9256 1.9256
2.0374 2.0374 2.1683 2.1683 2.5096 2.8831 3.0295 6.1173
6.1173 6.2438 8.1476 8.4787 9.0198 9.0730 9.2748 9.4412
k =-0.2165 0.3062 0.3750 ( 15300 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1089 -17.1071 -10.8364 -10.3962 -10.3740 -10.3740 -10.3051
-10.1949 -6.6932 -3.9158 -3.9158 -3.8829 -3.8829 -3.8813 -3.8779
-0.5813 -0.3249 -0.3249 0.0149 0.2534 0.3982 0.5928 0.5928
0.7164 1.3403 1.5042 1.5614 1.5614 1.8375 1.8946 1.8946
2.0201 2.0201 2.1645 2.1645 2.5087 2.8828 3.1436 6.1413
6.1413 6.2998 8.0880 8.5107 9.0985 9.1536 9.3208 9.4865
k =-0.2309 0.3266 0.4000 ( 15280 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1088 -17.1071 -10.8310 -10.3926 -10.3743 -10.3743 -10.3168
-10.1948 -6.6893 -3.9139 -3.9139 -3.8819 -3.8819 -3.8802 -3.8735
-0.5080 -0.3202 -0.3202 0.0148 0.2439 0.3921 0.5655 0.5968
0.5968 1.3399 1.4977 1.5794 1.5794 1.8299 1.8568 1.8568
2.0090 2.0090 2.1625 2.1625 2.5080 2.8825 3.2461 6.1614
6.1614 6.3589 7.9742 8.5764 9.1749 9.2255 9.3747 9.5300
k =-0.2454 0.3470 0.4250 ( 15304 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1088 -17.1072 -10.8265 -10.3879 -10.3746 -10.3746 -10.3281
-10.1947 -6.6863 -3.9123 -3.9123 -3.8811 -3.8811 -3.8794 -3.8700
-0.4236 -0.3164 -0.3164 0.0147 0.2178 0.3871 0.4381 0.5998
0.5998 1.3387 1.4925 1.6022 1.6022 1.8159 1.8159 1.8238
2.0020 2.0020 2.1616 2.1616 2.5075 2.8823 3.3319 6.1773
6.1773 6.4182 7.8503 8.6426 9.2443 9.2857 9.4288 9.5692
k =-0.2598 0.3674 0.4500 ( 15308 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1072 -10.8233 -10.3821 -10.3748 -10.3748 -10.3387
-10.1946 -6.6841 -3.9111 -3.9111 -3.8805 -3.8805 -3.8788 -3.8674
-0.3299 -0.3136 -0.3136 0.0146 0.1528 0.3597 0.3834 0.6018
0.6018 1.3374 1.4887 1.6294 1.6294 1.7745 1.7745 1.8193
1.9978 1.9978 2.1611 2.1611 2.5071 2.8822 3.3966 6.1889
6.1889 6.4720 7.7412 8.6955 9.3003 9.3313 9.4764 9.6014
k =-0.2742 0.3878 0.4750 ( 15316 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8213 -10.3762 -10.3749 -10.3749 -10.3476
-10.1946 -6.6827 -3.9104 -3.9104 -3.8802 -3.8802 -3.8784 -3.8658
-0.3119 -0.3119 -0.2338 0.0145 0.0560 0.3303 0.3811 0.6030
0.6030 1.3364 1.4864 1.6608 1.6608 1.7342 1.7342 1.8166
1.9954 1.9954 2.1609 2.1609 2.5068 2.8821 3.4370 6.1959
6.1959 6.5113 7.6655 8.7292 9.3367 9.3598 9.5099 9.6228
k =-0.2887 0.4082 0.5000 ( 15284 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8206 -10.3749 -10.3749 -10.3731 -10.3517
-10.1946 -6.6823 -3.9101 -3.9101 -3.8801 -3.8801 -3.8783 -3.8653
-0.3113 -0.3113 -0.1749 -0.0062 0.0145 0.3235 0.3803 0.6033
0.6033 1.3360 1.4857 1.6943 1.6943 1.6976 1.6976 1.8157
1.9947 1.9947 2.1608 2.1608 2.5067 2.8820 3.4507 6.1982
6.1982 6.5260 7.6382 8.7407 9.3494 9.3695 9.5222 9.6304
k =-0.2766 0.4423 0.4792 ( 15316 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8203 -10.3829 -10.3744 -10.3731 -10.3440
-10.1951 -6.6821 -3.9101 -3.9097 -3.8803 -3.8799 -3.8786 -3.8654
-0.3376 -0.3253 -0.1764 0.0086 0.0353 0.3407 0.3827 0.6029
0.6030 1.3339 1.4821 1.6897 1.6928 1.6948 1.7032 1.8247
1.9941 1.9964 2.1604 2.1616 2.5030 2.8702 3.4459 6.1756
6.2140 6.5236 7.6672 8.7474 9.3505 9.3733 9.5237 9.6358
k =-0.2646 0.4763 0.4583 ( 15284 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1073 -10.8195 -10.3968 -10.3731 -10.3728 -10.3307
-10.1968 -6.6816 -3.9099 -3.9083 -3.8812 -3.8795 -3.8794 -3.8658
-0.3998 -0.3595 -0.1809 0.0367 0.0898 0.3828 0.3987 0.6015
0.6019 1.3282 1.4719 1.6711 1.6878 1.6958 1.7191 1.8462
1.9924 2.0014 2.1592 2.1641 2.4917 2.8365 3.4313 6.1138
6.2598 6.5166 7.7486 8.7671 9.3521 9.3847 9.5240 9.6522
k =-0.2526 0.5103 0.4375 ( 15280 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1074 -10.8183 -10.4115 -10.3732 -10.3703 -10.3171
-10.1994 -6.6808 -3.9095 -3.9062 -3.8827 -3.8808 -3.8788 -3.8664
-0.4754 -0.4015 -0.1882 0.0598 0.1657 0.3965 0.4767 0.5988
0.6000 1.3210 1.4569 1.6489 1.6788 1.6964 1.7436 1.8730
1.9901 2.0098 2.1573 2.1686 2.4720 2.7854 3.4067 6.0258
6.3317 6.5049 7.8689 8.7978 9.3483 9.4038 9.5129 9.6806
k =-0.2406 0.5443 0.4167 ( 15290 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1074 -10.8169 -10.4258 -10.3733 -10.3669 -10.3039
-10.2030 -6.6799 -3.9091 -3.9034 -3.8846 -3.8827 -3.8781 -3.8673
-0.5528 -0.4444 -0.1979 0.0747 0.2557 0.4101 0.5790 0.5946
0.5974 1.3145 1.4394 1.6267 1.6643 1.6956 1.7744 1.9007
1.9875 2.0214 2.1552 2.1754 2.4425 2.7243 3.3716 5.9250
6.4238 6.4884 8.0145 8.8366 9.3264 9.4305 9.4870 9.7227
k =-0.2285 0.5784 0.3958 ( 15292 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8156 -10.4391 -10.3734 -10.3627 -10.2914
-10.2074 -6.6791 -3.9085 -3.9002 -3.8871 -3.8851 -3.8774 -3.8684
-0.6263 -0.4847 -0.2095 0.0838 0.3561 0.4264 0.5885 0.5940
0.6926 1.3107 1.4222 1.6062 1.6425 1.6925 1.8097 1.9271
1.9853 2.0359 2.1530 2.1852 2.4021 2.6615 3.3255 5.8217
6.4671 6.5290 8.1743 8.8797 9.2698 9.4578 9.4651 9.6896
k =-0.2165 0.6124 0.3750 ( 15228 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8148 -10.4507 -10.3735 -10.3578 -10.2797
-10.2124 -6.6786 -3.9079 -3.8966 -3.8901 -3.8879 -3.8770 -3.8697
-0.6932 -0.5210 -0.2226 0.0893 0.4450 0.4652 0.5806 0.5899
0.8095 1.3107 1.4092 1.5883 1.6111 1.6871 1.8480 1.9504
1.9839 2.0527 2.1514 2.1985 2.3515 2.6041 3.2682 5.7233
6.4411 6.6396 8.3393 8.9231 9.1759 9.4294 9.5073 9.5843
k =-0.4330 0.6124 0.0000 ( 15228 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8148 -10.4507 -10.3735 -10.3578 -10.2797
-10.2124 -6.6786 -3.9079 -3.8966 -3.8901 -3.8879 -3.8770 -3.8697
-0.6932 -0.5210 -0.2226 0.0893 0.4450 0.4652 0.5806 0.5899
0.8095 1.3107 1.4092 1.5883 1.6111 1.6871 1.8480 1.9504
1.9839 2.0527 2.1514 2.1985 2.3516 2.6041 3.2682 5.7233
6.4411 6.6396 8.3393 8.9231 9.1759 9.4294 9.5073 9.5843
k =-0.4133 0.5845 0.0000 ( 15249 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8149 -10.4586 -10.3735 -10.3536 -10.2709
-10.2168 -6.6786 -3.9073 -3.8936 -3.8928 -3.8905 -3.8769 -3.8710
-0.7417 -0.5472 -0.2341 0.0922 0.4612 0.5598 0.5728 0.5859
0.9017 1.3141 1.4056 1.5758 1.5763 1.6811 1.8805 1.9666
1.9836 2.0671 2.1507 2.2121 2.3065 2.5632 3.2133 5.6497
6.4164 6.7284 8.4727 8.9562 9.0795 9.3987 9.5049 9.5476
k =-0.3936 0.5567 0.0000 ( 15239 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1079 -10.8157 -10.4649 -10.3735 -10.3492 -10.2626
-10.2213 -6.6791 -3.9067 -3.8958 -3.8935 -3.8906 -3.8773 -3.8723
-0.7837 -0.5699 -0.2460 0.0941 0.4778 0.5640 0.5814 0.6585
0.9848 1.3206 1.4132 1.5323 1.5656 1.6740 1.9135 1.9798
1.9843 2.0804 2.1511 2.2283 2.2639 2.5276 3.1516 5.5843
6.3886 6.8109 8.5998 8.9720 8.9856 9.3519 9.4391 9.5929
k =-0.3740 0.5289 0.0000 ( 15239 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8175 -10.4693 -10.3735 -10.3449 -10.2549
-10.2257 -6.6803 -3.9061 -3.8990 -3.8966 -3.8879 -3.8781 -3.8738
-0.8189 -0.5892 -0.2581 0.0954 0.4942 0.5547 0.5765 0.7601
1.0522 1.3301 1.4377 1.4789 1.5575 1.6663 1.9463 1.9861
1.9900 2.0894 2.1529 2.2305 2.2466 2.4962 3.0841 5.5283
6.3580 6.8826 8.7137 8.8587 9.0102 9.2872 9.3896 9.5887
k =-0.3543 0.5010 0.0000 ( 15245 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8204 -10.4716 -10.3734 -10.3408 -10.2479
-10.2298 -6.6821 -3.9054 -3.9024 -3.8999 -3.8854 -3.8794 -3.8754
-0.8469 -0.6048 -0.2703 0.0961 0.5095 0.5451 0.5712 0.8625
1.0990 1.3424 1.4184 1.4819 1.5517 1.6589 1.9783 1.9893
1.9975 2.0894 2.1567 2.2129 2.2667 2.4682 3.0122 5.4822
6.3246 6.9393 8.7275 8.8220 9.0297 9.2146 9.3514 9.4671
k =-0.3346 0.4732 0.0000 ( 15255 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8245 -10.4719 -10.3734 -10.3374 -10.2414
-10.2332 -6.6848 -3.9059 -3.9048 -3.9034 -3.8833 -3.8814 -3.8771
-0.8673 -0.6169 -0.2823 0.0963 0.5232 0.5356 0.5655 0.9598
1.1271 1.3571 1.3573 1.5402 1.5481 1.6543 1.9944 2.0026
2.0083 2.0794 2.1634 2.2123 2.2879 2.4436 2.9377 5.4462
6.2888 6.9770 8.6078 8.8865 9.0438 9.1413 9.3263 9.3481
k =-0.3149 0.4454 0.0000 ( 15243 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1075 -10.8297 -10.4702 -10.3732 -10.3348 -10.2358
-10.2355 -6.6883 -3.9095 -3.9071 -3.9042 -3.8840 -3.8817 -3.8788
-0.8801 -0.6254 -0.2939 0.0963 0.5265 0.5346 0.5595 1.0333
1.1427 1.3160 1.3739 1.5465 1.5915 1.6655 2.0023 2.0057
2.0352 2.0649 2.1740 2.2218 2.3098 2.4229 2.8631 5.4203
6.2509 6.9929 8.4827 8.9135 9.0528 9.0701 9.2326 9.3226
k =-0.2952 0.4175 0.0000 ( 15257 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8359 -10.4666 -10.3730 -10.3332 -10.2372
-10.2301 -6.6927 -3.9132 -3.9108 -3.9036 -3.8872 -3.8806 -3.8806
-0.8852 -0.6302 -0.3052 0.0959 0.5182 0.5432 0.5534 1.0412
1.1511 1.3378 1.3923 1.5469 1.6047 1.7143 2.0072 2.0141
2.0505 2.0576 2.1897 2.2335 2.3319 2.4079 2.7916 5.4042
6.2111 6.9853 8.3565 8.8987 9.0017 9.0566 9.1211 9.3406
k =-0.2756 0.3897 0.0000 ( 15251 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1089 -17.1072 -10.8430 -10.4613 -10.3728 -10.3329 -10.2373
-10.2252 -6.6979 -3.9169 -3.9146 -3.9030 -3.8911 -3.8824 -3.8801
-0.8824 -0.6315 -0.3159 0.0952 0.5108 0.5471 0.5487 0.9851
1.1554 1.4120 1.4227 1.5490 1.5993 1.7735 2.0073 2.0315
2.0381 2.0751 2.2108 2.2420 2.3537 2.4010 2.7269 5.3974
6.1699 6.9540 8.2304 8.8554 8.9348 9.0142 9.0555 9.3679
k =-0.2559 0.3619 0.0000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8507 -10.4546 -10.3726 -10.3339 -10.2361
-10.2208 -6.7039 -3.9205 -3.9184 -3.9024 -3.8955 -3.8843 -3.8801
-0.8721 -0.6291 -0.3261 0.0941 0.5045 0.5408 0.5512 0.9039
1.1560 1.4326 1.5328 1.5527 1.5898 1.8232 2.0064 2.0279
2.0550 2.0879 2.2365 2.2438 2.3748 2.4044 2.6737 5.3994
6.1278 6.9002 8.1055 8.7985 8.8678 8.9124 9.0496 9.3915
k =-0.2362 0.3340 0.0000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8588 -10.4469 -10.3722 -10.3360 -10.2337
-10.2169 -6.7106 -3.9241 -3.9221 -3.9019 -3.9004 -3.8861 -3.8807
-0.8543 -0.6232 -0.3355 0.0927 0.4994 0.5346 0.5508 0.8145
1.1517 1.4537 1.5577 1.5796 1.6515 1.8591 2.0046 2.0197
2.0815 2.0973 2.2389 2.2654 2.3951 2.4176 2.6369 5.4096
6.0852 6.8262 7.9825 8.7365 8.8007 8.8163 9.0388 9.4037
k =-0.2165 0.3062 0.0000 ( 15275 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1094 -17.1068 -10.8671 -10.4383 -10.3719 -10.3389 -10.2304
-10.2134 -6.7177 -3.9276 -3.9258 -3.9056 -3.9014 -3.8879 -3.8817
-0.8294 -0.6139 -0.3443 0.0908 0.4954 0.5286 0.5480 0.7228
1.1401 1.4751 1.5639 1.5706 1.7726 1.8832 2.0021 2.0133
2.1044 2.1048 2.2301 2.2960 2.4142 2.4381 2.6208 5.4273
6.0428 6.7354 7.8625 8.6731 8.7262 8.7345 9.0231 9.4008
k =-0.1968 0.2784 0.0000 ( 15281 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8754 -10.4293 -10.3716 -10.3425 -10.2265
-10.2103 -6.7253 -3.9310 -3.9293 -3.9112 -3.9010 -3.8896 -3.8832
-0.7979 -0.6011 -0.3523 0.0884 0.4925 0.5228 0.5432 0.6315
1.1187 1.4964 1.5646 1.5709 1.8910 1.8999 1.9990 2.0092
2.1099 2.1199 2.2207 2.3272 2.4321 2.4635 2.6260 5.4517
6.0010 6.6314 7.7462 8.6103 8.6425 8.6704 9.0023 9.3818
k =-0.1771 0.2505 0.0000 ( 15275 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1097 -17.1066 -10.8834 -10.4201 -10.3712 -10.3463 -10.2222
-10.2076 -6.7330 -3.9341 -3.9327 -3.9168 -3.9006 -3.8912 -3.8851
-0.7602 -0.5849 -0.3596 0.0852 0.4906 0.5173 0.5371 0.5421
1.0858 1.5172 1.5630 1.5784 1.9125 1.9833 1.9956 2.0247
2.1144 2.1265 2.2156 2.3580 2.4485 2.4925 2.6488 5.4819
5.9605 6.5182 7.6347 8.5490 8.5657 8.6092 8.9765 9.2977
k =-0.1575 0.2227 0.0000 ( 15291 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1098 -17.1065 -10.8911 -10.4110 -10.3708 -10.3503 -10.2178
-10.2052 -6.7407 -3.9370 -3.9358 -3.9224 -3.9003 -3.8928 -3.8871
-0.7171 -0.5657 -0.3662 0.0812 0.4556 0.4895 0.5122 0.5301
1.0417 1.5372 1.5662 1.5863 1.9230 1.9919 1.9919 2.1017
2.1179 2.1276 2.2281 2.3878 2.4633 2.5255 2.6827 5.5168
5.9219 6.3996 7.5289 8.4903 8.4960 8.5518 8.9457 9.2445
k =-0.1378 0.1948 0.0000 ( 15285 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1099 -17.1064 -10.8981 -10.4023 -10.3705 -10.3542 -10.2136
-10.2032 -6.7481 -3.9397 -3.9387 -3.9279 -3.9000 -3.8942 -3.8893
-0.6696 -0.5434 -0.3719 0.0761 0.3731 0.4891 0.5076 0.5229
0.9885 1.5560 1.5735 1.5941 1.9325 1.9882 1.9889 2.1207
2.1266 2.1384 2.2833 2.4158 2.4766 2.5641 2.7215 5.5550
5.8858 6.2797 7.4300 8.4337 8.4351 8.4987 8.9107 9.1996
k =-0.1181 0.1670 0.0000 ( 15291 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1100 -17.1063 -10.9045 -10.3942 -10.3701 -10.3578 -10.2096
-10.2015 -6.7551 -3.9421 -3.9413 -3.9329 -3.8998 -3.8955 -3.8915
-0.6190 -0.5187 -0.3769 0.0696 0.2953 0.4891 0.5035 0.5157
0.9297 1.5734 1.5833 1.6017 1.9414 1.9845 1.9853 2.1230
2.1254 2.1429 2.3566 2.4416 2.4882 2.6114 2.7606 5.5949
5.8530 6.1626 7.3392 8.3792 8.3844 8.4507 8.8733 9.1602
k =-0.0984 0.1392 0.0000 ( 15297 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1101 -17.1063 -10.9101 -10.3869 -10.3698 -10.3610 -10.2060
-10.2001 -6.7614 -3.9441 -3.9436 -3.9375 -3.8996 -3.8966 -3.8936
-0.5668 -0.4920 -0.3811 0.0614 0.2232 0.4895 0.4999 0.5091
0.8695 1.5888 1.5942 1.6088 1.9496 1.9810 1.9817 2.1247
2.1249 2.1400 2.4177 2.4645 2.4980 2.6691 2.7968 5.6348
5.8240 6.0524 7.2579 8.3327 8.3390 8.4085 8.8358 9.1298
k =-0.0787 0.1113 0.0000 ( 15305 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1102 -17.1062 -10.9148 -10.3807 -10.3695 -10.3638 -10.2029
-10.1990 -6.7668 -3.9458 -3.9455 -3.9415 -3.8995 -3.8975 -3.8955
-0.5153 -0.4643 -0.3845 0.0516 0.1581 0.4901 0.4970 0.5032
0.8122 1.6021 1.6048 1.6149 1.9569 1.9779 1.9784 2.1251
2.1260 2.1361 2.4608 2.4840 2.5061 2.7328 2.8282 5.6724
5.7994 5.9534 7.1877 8.2943 8.2999 8.3728 8.8010 9.1063
k =-0.0590 0.0835 0.0000 ( 15299 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1103 -17.1062 -10.9185 -10.3757 -10.3693 -10.3661 -10.2004
-10.1981 -6.7713 -3.9472 -3.9470 -3.9447 -3.8994 -3.8983 -3.8971
-0.4675 -0.4374 -0.3872 0.0404 0.1018 0.4906 0.4946 0.4983
0.7619 1.6128 1.6140 1.6201 1.9631 1.9752 1.9756 2.1259
2.1268 2.1326 2.4893 2.4997 2.5124 2.7938 2.8535 5.7053
5.7796 5.8701 7.1303 8.2643 8.2682 8.3444 8.7712 9.0898
k =-0.0394 0.0557 0.0000 ( 15283 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1103 -17.1061 -10.9212 -10.3720 -10.3691 -10.3677 -10.1986
-10.1975 -6.7745 -3.9482 -3.9481 -3.9470 -3.8993 -3.8988 -3.8982
-0.4276 -0.4137 -0.3891 0.0292 0.0570 0.4911 0.4930 0.4947
0.7227 1.6206 1.6211 1.6239 1.9677 1.9733 1.9734 2.1268
2.1274 2.1300 2.5074 2.5112 2.5170 2.8436 2.8720 5.7312
5.7652 5.8068 7.0875 8.2427 8.2447 8.3236 8.7486 9.0760
k =-0.0197 0.0278 0.0000 ( 15291 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1104 -17.1061 -10.9229 -10.3698 -10.3690 -10.3687 -10.1975
-10.1972 -6.7765 -3.9488 -3.9487 -3.9485 -3.8992 -3.8991 -3.8990
-0.4003 -0.3968 -0.3902 0.0205 0.0275 0.4915 0.4919 0.4924
0.6977 1.6254 1.6256 1.6263 1.9706 1.9720 1.9721 2.1276
2.1277 2.1284 2.5174 2.5182 2.5197 2.8759 2.8833 5.7477
5.7564 5.7670 7.0610 8.2298 8.2303 8.3111 8.7345 9.0693
k = 0.0000 0.0000 0.0000 ( 15353 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1104 -17.1061 -10.9234 -10.3690 -10.3690 -10.3690 -10.1971
-10.1971 -6.7772 -3.9490 -3.9490 -3.9490 -3.8992 -3.8992 -3.8992
-0.3906 -0.3906 -0.3906 0.0171 0.0171 0.4916 0.4916 0.4916
0.6891 1.6271 1.6271 1.6271 1.9716 1.9716 1.9716 2.1278
2.1278 2.1278 2.5206 2.5206 2.5206 2.8871 2.8871 5.7534
5.7534 5.7534 7.0520 8.2254 8.2254 8.3068 8.7297 9.0661
k = 0.0000 0.0360 0.0000 ( 15287 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1104 -17.1061 -10.9228 -10.3700 -10.3688 -10.3688 -10.1974
-10.1974 -6.7765 -3.9487 -3.9487 -3.9484 -3.8992 -3.8992 -3.8989
-0.3991 -0.3951 -0.3951 0.0249 0.0249 0.4916 0.4921 0.4921
0.6987 1.6250 1.6259 1.6259 1.9710 1.9710 1.9726 2.1273
2.1282 2.1282 2.5176 2.5176 2.5193 2.8787 2.8787 5.7431
5.7646 5.7646 7.0620 8.2306 8.2306 8.3115 8.7351 9.0698
k = 0.0000 0.0720 0.0000 ( 15290 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1103 -17.1061 -10.9210 -10.3729 -10.3681 -10.3681 -10.1982
-10.1982 -6.7742 -3.9480 -3.9480 -3.9468 -3.8991 -3.8991 -3.8979
-0.4234 -0.4077 -0.4077 0.0473 0.0473 0.4917 0.4938 0.4938
0.7261 1.6190 1.6224 1.6224 1.9693 1.9693 1.9758 2.1258
2.1293 2.1293 2.5084 2.5084 2.5153 2.8546 2.8546 5.7129
5.7976 5.7976 7.0914 8.2458 8.2458 8.3255 8.7507 9.0798
k = 0.0000 0.1081 0.0000 ( 15287 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1103 -17.1062 -10.9180 -10.3777 -10.3669 -10.3669 -10.1995
-10.1995 -6.7706 -3.9469 -3.9469 -3.9441 -3.8990 -3.8990 -3.8964
-0.4607 -0.4260 -0.4260 0.0820 0.0820 0.4917 0.4965 0.4965
0.7681 1.6095 1.6167 1.6167 1.9666 1.9666 1.9809 2.1236
2.1310 2.1310 2.4922 2.4922 2.5088 2.8171 2.8171 5.6650
5.8507 5.8507 7.1387 8.2709 8.2709 8.3483 8.7754 9.0943
k = 0.0000 0.1441 0.0000 ( 15295 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1102 -17.1062 -10.9138 -10.3842 -10.3653 -10.3653 -10.2013
-10.2013 -6.7657 -3.9454 -3.9454 -3.9404 -3.8988 -3.8988 -3.8943
-0.5073 -0.4477 -0.4477 0.1265 0.1265 0.4917 0.5002 0.5002
0.8203 1.5974 1.6087 1.6087 1.9629 1.9629 1.9881 2.1211
2.1334 2.1334 2.4672 2.4672 2.4998 2.7705 2.7705 5.6023
5.9213 5.9213 7.2016 8.3051 8.3051 8.3791 8.8076 9.1273
k = 0.0000 0.1801 0.0000 ( 15280 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1101 -17.1063 -10.9086 -10.3924 -10.3633 -10.3633 -10.2036
-10.2036 -6.7596 -3.9434 -3.9434 -3.9359 -3.8987 -3.8987 -3.8918
-0.5598 -0.4708 -0.4708 0.1788 0.1788 0.4919 0.5049 0.5049
0.8779 1.5842 1.5987 1.5987 1.9585 1.9585 1.9973 2.1190
2.1362 2.1362 2.4313 2.4313 2.4884 2.7200 2.7200 5.5281
6.0064 6.0064 7.2779 8.3477 8.3477 8.4166 8.8454 9.1517
k = 0.0000 0.2161 0.0000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1100 -17.1064 -10.9024 -10.4020 -10.3609 -10.3609 -10.2064
-10.2064 -6.7527 -3.9412 -3.9412 -3.9307 -3.8986 -3.8986 -3.8889
-0.6150 -0.4939 -0.4939 0.2374 0.2374 0.4922 0.5106 0.5106
0.9360 1.5719 1.5868 1.5868 1.9535 1.9535 2.0084 2.1178
2.1389 2.1389 2.3824 2.3824 2.4747 2.6712 2.6712 5.4454
6.1027 6.1027 7.3655 8.3977 8.3977 8.4591 8.8874 9.1993
k = 0.0000 0.2522 0.0000 ( 15271 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1099 -17.1065 -10.8953 -10.4127 -10.3582 -10.3582 -10.2094
-10.2094 -6.7451 -3.9386 -3.9386 -3.9249 -3.8985 -3.8985 -3.8858
-0.6708 -0.5163 -0.5163 0.3011 0.3011 0.4929 0.5174 0.5174
0.9899 1.5628 1.5733 1.5733 1.9480 1.9480 2.0214 2.1182
2.1399 2.1399 2.3212 2.3212 2.4590 2.6280 2.6280 5.3573
6.2069 6.2069 7.4623 8.4540 8.4540 8.5042 8.9326 9.2414
k = 0.0000 0.2882 0.0000 ( 15280 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1097 -17.1066 -10.8875 -10.4244 -10.3552 -10.3552 -10.2128
-10.2128 -6.7370 -3.9358 -3.9358 -3.9187 -3.8986 -3.8986 -3.8826
-0.7252 -0.5373 -0.5373 0.3687 0.3687 0.4941 0.5255 0.5255
1.0347 1.5585 1.5585 1.5599 1.9417 1.9417 2.0361 2.1210
2.1331 2.1331 2.2558 2.2558 2.4413 2.5912 2.5912 5.2663
6.3159 6.3159 7.5665 8.5153 8.5153 8.5494 8.9805 9.2824
k = 0.0000 0.3242 0.0000 ( 15289 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1096 -17.1067 -10.8792 -10.4367 -10.3520 -10.3520 -10.2164
-10.2164 -6.7288 -3.9328 -3.9328 -3.9122 -3.8988 -3.8988 -3.8794
-0.7768 -0.5566 -0.5566 0.4378 0.4378 0.4958 0.5367 0.5367
1.0668 1.5428 1.5428 1.5654 1.9336 1.9336 2.0525 2.0982
2.0982 2.1266 2.2111 2.2111 2.4220 2.5598 2.5598 5.1751
6.4265 6.4265 7.6761 8.5805 8.5805 8.5915 9.0308 9.3176
k = 0.0000 0.3602 0.0000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1094 -17.1068 -10.8705 -10.4491 -10.3487 -10.3487 -10.2201
-10.2201 -6.7208 -3.9296 -3.9296 -3.9057 -3.8992 -3.8992 -3.8765
-0.8245 -0.5739 -0.5739 0.4979 0.4979 0.4981 0.5607 0.5607
1.0848 1.5266 1.5266 1.5797 1.9191 1.9191 2.0307 2.0307
2.0704 2.1355 2.2000 2.2000 2.4011 2.5324 2.5324 5.0861
6.5354 6.5354 7.7890 8.6276 8.6482 8.6482 9.0833 9.3425
k = 0.0000 0.3962 0.0000 ( 15262 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8619 -10.4614 -10.3454 -10.3454 -10.2238
-10.2238 -6.7131 -3.9264 -3.9264 -3.8997 -3.8997 -3.8993 -3.8739
-0.8673 -0.5891 -0.5891 0.5010 0.5264 0.5264 0.6193 0.6193
1.0901 1.5103 1.5103 1.6003 1.8782 1.8782 1.9736 1.9736
2.0898 2.1477 2.2025 2.2025 2.3789 2.5079 2.5079 5.0019
6.6394 6.6394 7.9030 8.6549 8.7173 8.7173 9.1372 9.3544
k = 0.0000 0.4323 0.0000 ( 15271 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8535 -10.4731 -10.3421 -10.3421 -10.2274
-10.2274 -6.7061 -3.9232 -3.9232 -3.9006 -3.9006 -3.8932 -3.8717
-0.9047 -0.6020 -0.6020 0.5042 0.5382 0.5382 0.6967 0.6967
1.0863 1.4939 1.4939 1.6236 1.7986 1.7986 1.9517 1.9517
2.1105 2.1628 2.2092 2.2092 2.3557 2.4859 2.4859 4.9248
6.7355 6.7355 8.0157 8.6711 8.7864 8.7864 9.1911 9.3529
k = 0.0000 0.4683 0.0000 ( 15262 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1088 -17.1073 -10.8458 -10.4837 -10.3392 -10.3392 -10.2306
-10.2306 -6.7001 -3.9201 -3.9201 -3.9016 -3.9016 -3.8875 -3.8702
-0.9359 -0.6126 -0.6126 0.5076 0.5457 0.5457 0.7790 0.7790
1.0774 1.4770 1.4770 1.6459 1.7077 1.7077 1.9435 1.9435
2.1322 2.1794 2.2171 2.2171 2.3318 2.4665 2.4665 4.8573
6.8202 6.8202 8.1244 8.6747 8.8539 8.8539 9.2428 9.3391
k = 0.0000 0.5043 0.0000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8392 -10.4926 -10.3366 -10.3366 -10.2334
-10.2334 -6.6951 -3.9170 -3.9170 -3.9030 -3.9030 -3.8825 -3.8694
-0.9606 -0.6210 -0.6210 0.5108 0.5513 0.5513 0.8616 0.8616
1.0669 1.4569 1.4569 1.6219 1.6219 1.6647 1.9392 1.9392
2.1549 2.1959 2.2251 2.2251 2.3074 2.4500 2.4500 4.8018
6.8903 6.8903 8.2256 8.6652 8.9179 8.9179 9.2893 9.3155
k = 0.0000 0.5403 0.0000 ( 15250 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1077 -10.8340 -10.4994 -10.3346 -10.3346 -10.2356
-10.2356 -6.6915 -3.9141 -3.9141 -3.9047 -3.9047 -3.8782 -3.8694
-0.9785 -0.6269 -0.6269 0.5135 0.5553 0.5553 0.9396 0.9396
1.0575 1.4273 1.4273 1.5557 1.5557 1.6785 1.9368 1.9368
2.1779 2.2098 2.2319 2.2319 2.2830 2.4373 2.4373 4.7603
6.9429 6.9429 8.3148 8.6440 8.9751 8.9751 9.2862 9.2862
k = 0.0000 0.5764 0.0000 ( 15280 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8308 -10.5037 -10.3334 -10.3334 -10.2369
-10.2369 -6.6892 -3.9114 -3.9114 -3.9066 -3.9066 -3.8747 -3.8702
-0.9893 -0.6305 -0.6305 0.5153 0.5577 0.5577 1.0024 1.0024
1.0511 1.3879 1.3879 1.5211 1.5211 1.6868 1.9354 1.9354
2.2004 2.2192 2.2366 2.2366 2.2598 2.4291 2.4291 4.7346
6.9756 6.9756 8.3836 8.6171 9.0188 9.0188 9.2587 9.2587
k = 0.0000 0.6124 0.0000 ( 15310 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8297 -10.5052 -10.3329 -10.3329 -10.2374
-10.2374 -6.6884 -3.9095 -3.9095 -3.9083 -3.9083 -3.8722 -3.8718
-0.9930 -0.6317 -0.6317 0.5159 0.5585 0.5585 1.0287 1.0287
1.0488 1.3672 1.3672 1.5117 1.5117 1.6896 1.9350 1.9350
2.2141 2.2225 2.2383 2.2383 2.2458 2.4262 2.4262 4.7259
6.9867 6.9867 8.4124 8.6023 9.0365 9.0365 9.2464 9.2464
k =-0.0309 0.6124 0.0179 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8295 -10.5047 -10.3335 -10.3332 -10.2377
-10.2371 -6.6883 -3.9096 -3.9094 -3.9079 -3.9078 -3.8723 -3.8718
-0.9898 -0.6308 -0.6289 0.5157 0.5576 0.5588 1.0158 1.0203
1.0492 1.3607 1.3675 1.5159 1.5174 1.6891 1.9350 1.9359
2.2075 2.2108 2.2346 2.2423 2.2453 2.4277 2.4488 4.7374
6.9794 6.9844 8.4197 8.6086 9.0377 9.0437 9.2482 9.2518
k =-0.0619 0.6124 0.0357 ( 15262 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8288 -10.5032 -10.3352 -10.3340 -10.2387
-10.2364 -6.6879 -3.9095 -3.9092 -3.9069 -3.9066 -3.8724 -3.8720
-0.9804 -0.6283 -0.6207 0.5152 0.5546 0.5595 0.9794 0.9924
1.0528 1.3470 1.3680 1.5266 1.5297 1.6878 1.9351 1.9387
2.1826 2.1955 2.2245 2.2441 2.2497 2.4314 2.5054 4.7712
6.9579 6.9772 8.4412 8.6273 9.0403 9.0649 9.2536 9.2677
k =-0.0928 0.6124 0.0536 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8278 -10.5007 -10.3379 -10.3354 -10.2402
-10.2352 -6.6871 -3.9092 -3.9088 -3.9054 -3.9050 -3.8727 -3.8723
-0.9651 -0.6237 -0.6070 0.5141 0.5499 0.5608 0.9245 0.9452
1.0600 1.3346 1.3677 1.5394 1.5419 1.6864 1.9357 1.9434
2.1516 2.1798 2.2104 2.2423 2.2570 2.4357 2.5815 4.8262
6.9231 6.9649 8.4762 8.6577 9.0402 9.0996 9.2625 9.2829
k =-0.1237 0.6124 0.0714 ( 15262 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8264 -10.4972 -10.3414 -10.3374 -10.2422
-10.2337 -6.6862 -3.9087 -3.9081 -3.9035 -3.9031 -3.8730 -3.8727
-0.9447 -0.6165 -0.5880 0.5121 0.5434 0.5624 0.8563 0.8824
1.0700 1.3276 1.3664 1.5494 1.5507 1.6861 1.9365 1.9500
2.1207 2.1627 2.1949 2.2403 2.2635 2.4391 2.6691 4.9004
6.8768 6.9466 8.5238 8.6988 9.0281 9.1463 9.2550 9.2748
k =-0.1546 0.6124 0.0893 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8248 -10.4929 -10.3455 -10.3400 -10.2445
-10.2320 -6.6851 -3.9078 -3.9072 -3.9013 -3.9010 -3.8734 -3.8732
-0.9202 -0.6059 -0.5638 0.5088 0.5351 0.5640 0.7796 0.8088
1.0823 1.3264 1.3641 1.5534 1.5558 1.6875 1.9370 1.9583
2.0907 2.1450 2.1804 2.2384 2.2692 2.4406 2.7635 4.9913
6.8211 6.9216 8.5826 8.7493 8.9920 9.2035 9.2406 9.2902
k =-0.1856 0.6124 0.1071 ( 15280 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8229 -10.4879 -10.3499 -10.3432 -10.2471
-10.2303 -6.6838 -3.9068 -3.9062 -3.8990 -3.8988 -3.8738 -3.8737
-0.8932 -0.5905 -0.5346 0.5027 0.5244 0.5643 0.6999 0.7296
1.0963 1.3292 1.3612 1.5505 1.5586 1.6903 1.9353 1.9677
2.0625 2.1275 2.1684 2.2374 2.2740 2.4397 2.8608 5.0964
6.7584 6.8888 8.6510 8.8075 8.9308 9.2496 9.2685 9.3086
k =-0.2165 0.6124 0.1250 ( 15280 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8209 -10.4822 -10.3544 -10.3470 -10.2498
-10.2286 -6.6825 -3.9055 -3.9050 -3.8968 -3.8966 -3.8742 -3.8741
-0.8658 -0.5686 -0.5007 0.4879 0.5091 0.5579 0.6306 0.6514
1.1114 1.3344 1.3579 1.5422 1.5609 1.6936 1.9281 1.9771
2.0384 2.1112 2.1601 2.2377 2.2782 2.4361 2.9576 5.2129
6.6917 6.8470 8.7270 8.8547 8.8721 9.2756 9.3252 9.3421
k =-0.2474 0.6124 0.1429 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8189 -10.4760 -10.3589 -10.3514 -10.2524
-10.2270 -6.6812 -3.9041 -3.9036 -3.8948 -3.8948 -3.8744 -3.8744
-0.8403 -0.5384 -0.4626 0.4446 0.4805 0.5380 0.5857 0.6002
1.1270 1.3401 1.3544 1.5305 1.5651 1.6962 1.9117 1.9854
2.0213 2.0966 2.1554 2.2403 2.2816 2.4299 3.0508 5.3379
6.6239 6.7951 8.7761 8.8085 8.9387 9.3122 9.3469 9.4120
k =-0.2784 0.6124 0.1607 ( 15262 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8170 -10.4696 -10.3631 -10.3561 -10.2548
-10.2256 -6.6799 -3.9026 -3.9022 -3.8934 -3.8933 -3.8744 -3.8743
-0.8184 -0.4988 -0.4210 0.3672 0.4266 0.5245 0.5477 0.5960
1.1425 1.3445 1.3510 1.5176 1.5733 1.6977 1.8853 1.9919
2.0118 2.0844 2.1538 2.2456 2.2845 2.4214 3.1373 5.4686
6.5583 6.7324 8.7005 8.8932 9.0063 9.3555 9.3657 9.4792
k =-0.3093 0.6124 0.1786 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8152 -10.4632 -10.3668 -10.3610 -10.2569
-10.2244 -6.6788 -3.9010 -3.9006 -3.8926 -3.8924 -3.8742 -3.8741
-0.8014 -0.4497 -0.3772 0.2776 0.3573 0.5181 0.5301 0.5974
1.1573 1.3465 1.3479 1.5051 1.5871 1.6984 1.8516 1.9963
2.0071 2.0748 2.1540 2.2540 2.2868 2.4110 3.2138 5.6016
6.4982 6.6591 8.6333 8.9782 9.0710 9.3804 9.4032 9.5365
k =-0.3402 0.6124 0.1964 ( 15262 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8137 -10.4573 -10.3698 -10.3659 -10.2586
-10.2234 -6.6779 -3.8994 -3.8991 -3.8925 -3.8922 -3.8737 -3.8736
-0.7890 -0.3929 -0.3334 0.1871 0.2886 0.5144 0.5205 0.5997
1.1705 1.3452 1.3461 1.4942 1.6072 1.6983 1.8142 1.9989
2.0045 2.0680 2.1549 2.2649 2.2886 2.3993 3.2773 5.7329
6.4471 6.5766 8.5780 9.0602 9.1289 9.3879 9.4536 9.5788
k =-0.3712 0.6124 0.2143 ( 15252 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8126 -10.4523 -10.3721 -10.3700 -10.2599
-10.2227 -6.6772 -3.8979 -3.8976 -3.8929 -3.8926 -3.8732 -3.8732
-0.7809 -0.3323 -0.2934 0.1020 0.2292 0.5121 0.5147 0.6019
1.1812 1.3431 1.3442 1.4858 1.6332 1.6980 1.7753 2.0003
2.0028 2.0638 2.1557 2.2768 2.2898 2.3875 3.3251 5.8559
6.4080 6.4897 8.5371 9.1342 9.1752 9.3854 9.5047 9.6046
k =-0.4021 0.6124 0.2321 ( 15260 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8119 -10.4488 -10.3735 -10.3729 -10.2606
-10.2223 -6.6767 -3.8964 -3.8961 -3.8937 -3.8933 -3.8729 -3.8728
-0.7762 -0.2776 -0.2636 0.0326 0.1873 0.5108 0.5114 0.6033
1.1883 1.3417 1.3422 1.4806 1.6642 1.6976 1.7365 2.0010
2.0016 2.0615 2.1563 2.2867 2.2905 2.3780 3.3548 5.9564
6.3834 6.4112 8.5120 9.1918 9.2054 9.3740 9.5538 9.6171
k =-0.4330 0.6124 0.2500 ( 15236 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8117 -10.4476 -10.3740 -10.3740 -10.2609
-10.2222 -6.6766 -3.8952 -3.8952 -3.8946 -3.8940 -3.8727 -3.8727
-0.7747 -0.2522 -0.2522 0.0022 0.1719 0.5103 0.5103 0.6038
1.1908 1.3413 1.3413 1.4788 1.6975 1.6975 1.7005 2.0012
2.0012 2.0608 2.1564 2.2908 2.2908 2.3741 3.3649 6.0001
6.3749 6.3749 8.5035 9.2160 9.2160 9.3659 9.5862 9.6206
k =-0.4170 0.5897 0.2778 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1078 -10.8119 -10.4463 -10.3741 -10.3738 -10.2637
-10.2204 -6.6767 -3.8979 -3.8971 -3.8926 -3.8916 -3.8740 -3.8714
-0.7667 -0.2636 -0.2403 0.0022 0.1713 0.4888 0.5310 0.6038
1.1418 1.3273 1.3587 1.5066 1.6933 1.7004 1.7012 1.9950
2.0034 2.0551 2.1566 2.2558 2.3276 2.3970 3.3664 6.0042
6.3460 6.4031 8.4737 9.1194 9.3213 9.3670 9.5727 9.5839
k =-0.4009 0.5670 0.3056 ( 15260 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1077 -10.8127 -10.4424 -10.3743 -10.3737 -10.2709
-10.2161 -6.6772 -3.9004 -3.8998 -3.8901 -3.8889 -3.8752 -3.8702
-0.7427 -0.2741 -0.2283 0.0022 0.1696 0.4672 0.5498 0.6038
1.0308 1.3177 1.3785 1.5574 1.6891 1.7002 1.7038 1.9830
2.0033 2.0421 2.1570 2.2250 2.3641 2.4578 3.3709 6.0162
6.3172 6.4297 8.3910 9.0325 9.3689 9.4338 9.5279 9.5775
k =-0.3849 0.5443 0.3333 ( 15250 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1076 -10.8140 -10.4362 -10.3744 -10.3735 -10.2808
-10.2112 -6.6780 -3.9027 -3.9023 -3.8877 -3.8864 -3.8764 -3.8690
-0.7031 -0.2836 -0.2164 0.0022 0.1661 0.4466 0.5660 0.6037
0.8952 1.3127 1.3996 1.6025 1.6856 1.6998 1.7051 1.9639
2.0019 2.0284 2.1575 2.2007 2.3985 2.5406 3.3787 6.0361
6.2895 6.4540 8.2705 8.9562 9.3693 9.4875 9.5514 9.5681
k =-0.3689 0.5217 0.3611 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1075 -10.8155 -10.4279 -10.3746 -10.3734 -10.2924
-10.2064 -6.6789 -3.9048 -3.9045 -3.8855 -3.8841 -3.8774 -3.8679
-0.6490 -0.2919 -0.2052 0.0022 0.1600 0.4278 0.5791 0.6036
0.7519 1.3124 1.4209 1.6363 1.6835 1.6993 1.7048 1.9378
2.0000 2.0169 2.1583 2.1835 2.4296 2.6304 3.3899 6.0632
6.2641 6.4753 8.1296 8.8909 9.3671 9.4523 9.5572 9.6706
k =-0.3528 0.4990 0.3889 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1074 -10.8170 -10.4177 -10.3747 -10.3733 -10.3050
-10.2023 -6.6799 -3.9067 -3.9065 -3.8836 -3.8821 -3.8783 -3.8670
-0.5818 -0.2988 -0.1951 0.0021 0.1487 0.4115 0.5890 0.6035
0.6119 1.3161 1.4411 1.6602 1.6833 1.6988 1.7031 1.9070
1.9982 2.0081 2.1590 2.1726 2.4563 2.7153 3.4040 6.0959
6.2417 6.4932 7.9842 8.8371 9.3630 9.4229 9.5462 9.7045
k =-0.3368 0.4763 0.4167 ( 15274 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1074 -10.8184 -10.4062 -10.3748 -10.3732 -10.3183
-10.1989 -6.6809 -3.9081 -3.9080 -3.8821 -3.8805 -3.8791 -3.8663
-0.5041 -0.3042 -0.1867 0.0020 0.1273 0.3982 0.4871 0.5959
0.6035 1.3223 1.4590 1.6764 1.6855 1.6984 1.7005 1.8749
1.9967 2.0019 2.1597 2.1663 2.4779 2.7867 3.4200 6.1314
6.2233 6.5074 7.8490 8.7950 9.3581 9.3997 9.5364 9.6725
k =-0.3208 0.4536 0.4444 ( 15294 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1073 -10.8196 -10.3938 -10.3748 -10.3731 -10.3319
-10.1965 -6.6816 -3.9092 -3.9092 -3.8810 -3.8796 -3.8793 -3.8657
-0.4213 -0.3081 -0.1803 0.0016 0.0889 0.3884 0.3926 0.6003
0.6034 1.3290 1.4732 1.6867 1.6900 1.6975 1.6980 1.8456
1.9956 1.9978 2.1603 2.1629 2.4938 2.8395 3.4353 6.1647
6.2095 6.5177 7.7379 8.7649 9.3536 9.3830 9.5287 9.6493
k =-0.3047 0.4309 0.4722 ( 15320 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8204 -10.3818 -10.3749 -10.3731 -10.3446
-10.1951 -6.6821 -3.9099 -3.9099 -3.8803 -3.8799 -3.8786 -3.8654
-0.3462 -0.3105 -0.1763 -0.0002 0.0378 0.3394 0.3824 0.6026
0.6034 1.3341 1.4825 1.6925 1.6952 1.6952 1.6977 1.8240
1.9949 1.9954 2.1607 2.1613 2.5035 2.8714 3.4465 6.1892
6.2011 6.5239 7.6641 8.7467 9.3505 9.3729 9.5239 9.6352
k =-0.2887 0.4082 0.5000 ( 15284 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8206 -10.3749 -10.3749 -10.3731 -10.3517
-10.1946 -6.6823 -3.9101 -3.9101 -3.8801 -3.8801 -3.8783 -3.8653
-0.3113 -0.3113 -0.1749 -0.0062 0.0145 0.3235 0.3803 0.6033
0.6033 1.3360 1.4857 1.6943 1.6943 1.6976 1.6976 1.8157
1.9947 1.9947 2.1608 2.1608 2.5067 2.8820 3.4507 6.1982
6.1982 6.5260 7.6382 8.7407 9.3494 9.3695 9.5222 9.6304
Writing output data file orig.save
init_run : 3.58s CPU 3.85s WALL ( 1 calls)
electrons : 3895.55s CPU 4016.28s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.24s CPU 0.26s WALL ( 1 calls)
Called by electrons:
c_bands : 3895.54s CPU 4016.25s WALL ( 1 calls)
v_of_rho : 0.20s CPU 0.21s WALL ( 1 calls)
v_h : 0.02s CPU 0.02s WALL ( 1 calls)
v_xc : 0.18s CPU 0.19s WALL ( 1 calls)
newd : 2.28s CPU 2.38s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.56s CPU 0.60s WALL ( 90 calls)
cegterg : 3809.12s CPU 3926.39s WALL ( 510 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1760.32s CPU 1837.17s WALL ( 10604 calls)
s_psi : 466.45s CPU 467.69s WALL ( 10604 calls)
g_psi : 2.14s CPU 2.32s WALL ( 10004 calls)
cdiaghg : 177.39s CPU 178.01s WALL ( 10094 calls)
cegterg:over : 617.40s CPU 637.49s WALL ( 10004 calls)
cegterg:upda : 401.52s CPU 402.08s WALL ( 10004 calls)
cegterg:last : 405.31s CPU 406.00s WALL ( 1208 calls)
Called by h_psi:
h_psi:vloc : 816.78s CPU 884.12s WALL ( 10604 calls)
h_psi:vnl : 936.49s CPU 945.45s WALL ( 10604 calls)
add_vuspsi : 471.66s CPU 472.84s WALL ( 10604 calls)
General routines
calbec : 464.72s CPU 472.55s WALL ( 10604 calls)
fft : 0.15s CPU 0.21s WALL ( 13 calls)
ffts : 0.01s CPU 0.01s WALL ( 1 calls)
fftw : 607.28s CPU 665.07s WALL ( 390878 calls)
interpolate : 0.02s CPU 0.03s WALL ( 1 calls)
Parallel routines
fft_scatter : 309.46s CPU 349.02s WALL ( 390892 calls)
PWSCF : 1h 5m CPU 1h 7m WALL
This run was terminated on: 9:19:15 24Jul2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&CONTROL
calculation = 'nscf'
etot_conv_thr = 1.0000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './outOrig/'
prefix = 'orig'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 3.6000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 0
nat = 10
nosym = .false.
ntyp = 4
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 2.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Ag 107.8682 Ag_ONCV_PBEsol-1.0.upf
Bi 208.9804 bi_pbesol_v1.uspp.F.UPF
Br 79.904 br_pbesol_v1.4.uspp.F.UPF
Cs 132.9054519 cs_pbesol_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
Cs 0.2500000000 0.2500000000 0.2500000000
Cs 0.7500000000 0.7500000000 0.7500000000
Ag 0.5000000000 0.5000000000 0.5000000000
Bi 0.0000000000 0.0000000000 0.0000000000
Br 0.2508060000 0.7491940000 0.2508060000
Br 0.2508060000 0.2508060000 0.7491940000
Br 0.7491940000 0.2508060000 0.7491940000
Br 0.2508060000 0.7491940000 0.7491940000
Br 0.7491940000 0.2508060000 0.2508060000
Br 0.7491940000 0.7491940000 0.2508060000
K_POINTS automatic
10 10 10 0 0 0
CELL_PARAMETERS angstrom
2.3450386024 6.6327707915 4.0617260050
2.3450386024 6.6327707915 -4.0617260050
-4.6900772047 6.6327707915 -0.0000000000
-------------- next part --------------
--------------------------------------------------------------------------
[[10711,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: 109
Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
Program PWSCF v.5.1 starts on 19Jul2022 at 11:44:21
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 7 processors
R & G space division: proc/nbgrp/npool/nimage = 7
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
./outOrig/orig.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 835 464 131 42157 17486 2599
Max 836 465 133 42158 17499 2600
Sum 5851 3253 925 295101 122445 18197
bravais-lattice index = 0
lattice parameter (alat) = 15.3511 a.u.
unit-cell volume = 2558.0172 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
number of electrons = 94.00
number of Kohn-Sham states= 56
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 360.0000 Ry
Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0)
celldm(1)= 15.351100 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.288675 0.816497 0.500000 )
a(2) = ( 0.288675 0.816497 -0.500000 )
a(3) = ( -0.577350 0.816497 -0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.577350 0.408248 1.000000 )
b(2) = ( 0.577350 0.408248 -1.000000 )
b(3) = ( -1.154701 0.408248 0.000000 )
PseudoPot. # 1 for Ag read from file:
./pseudo/Ag_ONCV_PBEsol-1.0.upf
MD5 check sum: be0296cafe7c2d67c3292db0cbbac4d1
Pseudo is Norm-conserving, Zval = 19.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1380 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for Bi read from file:
./pseudo/bi_pbesol_v1.uspp.F.UPF
MD5 check sum: 588b87649a5c12ad5a0392deab1dcc00
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 3 for Br read from file:
./pseudo/br_pbesol_v1.4.uspp.F.UPF
MD5 check sum: 7bf6084e715f6bfd1944787c04c43e72
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 879 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
PseudoPot. # 4 for Cs read from file:
./pseudo/cs_pbesol_v1.uspp.F.UPF
MD5 check sum: ae4559e5c840913b791237f814e2d884
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 905 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.500 1.500 1.500
1.500 1.500
atomic species valence mass pseudopotential
Ag 19.00 107.86820 Ag( 1.00)
Bi 15.00 208.98040 Bi( 1.00)
Br 7.00 79.90400 Br( 1.00)
Cs 9.00 132.90545 Cs( 1.00)
4 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
point group C_2h (2/m)
there are 4 classes
the character table:
E C2 i s_h
A_g 1.00 1.00 1.00 1.00
B_g 1.00 -1.00 1.00 -1.00
A_u 1.00 1.00 -1.00 -1.00
B_u 1.00 -1.00 -1.00 1.00
the symmetry operations in each class:
E 1
C2 2
i 3
s_h 4
Cartesian axes
site n. atom positions (alat units)
1 Cs tau( 1) = ( 0.0000000 0.6123724 0.0000000 )
2 Cs tau( 2) = ( 0.0000000 1.8371173 0.0000000 )
3 Ag tau( 3) = ( 0.0000000 1.2247449 0.0000000 )
4 Bi tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
5 Br tau( 5) = ( 0.1438722 1.0212788 -0.2491940 )
6 Br tau( 6) = ( -0.2877444 1.0212788 0.0000000 )
7 Br tau( 7) = ( -0.1438722 1.4282109 0.2491940 )
8 Br tau( 8) = ( -0.1438722 1.4282109 -0.2491940 )
9 Br tau( 9) = ( 0.1438722 1.0212788 0.2491940 )
10 Br tau( 10) = ( 0.2877444 1.4282109 0.0000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Cs tau( 1) = ( 0.2500000 0.2500000 0.2500000 )
2 Cs tau( 2) = ( 0.7500000 0.7500000 0.7500000 )
3 Ag tau( 3) = ( 0.5000000 0.5000000 0.5000000 )
4 Bi tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
5 Br tau( 5) = ( 0.2508060 0.7491940 0.2508060 )
6 Br tau( 6) = ( 0.2508060 0.2508060 0.7491940 )
7 Br tau( 7) = ( 0.7491940 0.2508060 0.7491940 )
8 Br tau( 8) = ( 0.2508060 0.7491940 0.7491940 )
9 Br tau( 9) = ( 0.7491940 0.2508060 0.2508060 )
10 Br tau( 10) = ( 0.7491940 0.7491940 0.2508060 )
number of k points= 282 Marzari-Vanderbilt smearing, width (Ry)= 0.0147
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000
k( 2) = ( -0.1154701 0.0408248 0.0000000), wk = 0.0040000
k( 3) = ( -0.2309401 0.0816497 0.0000000), wk = 0.0040000
k( 4) = ( -0.3464102 0.1224745 0.0000000), wk = 0.0040000
k( 5) = ( -0.4618802 0.1632993 0.0000000), wk = 0.0040000
k( 6) = ( 0.5773503 -0.2041241 0.0000000), wk = 0.0020000
k( 7) = ( 0.0577350 0.0408248 -0.1000000), wk = 0.0080000
k( 8) = ( -0.0577350 0.0816497 -0.1000000), wk = 0.0080000
k( 9) = ( -0.1732051 0.1224745 -0.1000000), wk = 0.0080000
k( 10) = ( -0.2886751 0.1632993 -0.1000000), wk = 0.0080000
k( 11) = ( -0.4041452 0.2041241 -0.1000000), wk = 0.0080000
k( 12) = ( 0.6350853 -0.1632993 -0.1000000), wk = 0.0080000
k( 13) = ( 0.5196152 -0.1224745 -0.1000000), wk = 0.0080000
k( 14) = ( 0.4041452 -0.0816497 -0.1000000), wk = 0.0080000
k( 15) = ( 0.2886751 -0.0408248 -0.1000000), wk = 0.0080000
k( 16) = ( 0.1732051 -0.0000000 -0.1000000), wk = 0.0080000
k( 17) = ( 0.1154701 0.0816497 -0.2000000), wk = 0.0080000
k( 18) = ( 0.0000000 0.1224745 -0.2000000), wk = 0.0080000
k( 19) = ( -0.1154701 0.1632993 -0.2000000), wk = 0.0080000
k( 20) = ( -0.2309401 0.2041241 -0.2000000), wk = 0.0080000
k( 21) = ( -0.3464102 0.2449490 -0.2000000), wk = 0.0080000
k( 22) = ( 0.6928203 -0.1224745 -0.2000000), wk = 0.0080000
k( 23) = ( 0.5773503 -0.0816497 -0.2000000), wk = 0.0080000
k( 24) = ( 0.4618802 -0.0408248 -0.2000000), wk = 0.0080000
k( 25) = ( 0.3464102 -0.0000000 -0.2000000), wk = 0.0080000
k( 26) = ( 0.2309401 0.0408248 -0.2000000), wk = 0.0080000
k( 27) = ( 0.1732051 0.1224745 -0.3000000), wk = 0.0080000
k( 28) = ( 0.0577350 0.1632993 -0.3000000), wk = 0.0080000
k( 29) = ( -0.0577350 0.2041241 -0.3000000), wk = 0.0080000
k( 30) = ( -0.1732051 0.2449490 -0.3000000), wk = 0.0080000
k( 31) = ( -0.2886751 0.2857738 -0.3000000), wk = 0.0080000
k( 32) = ( 0.7505553 -0.0816497 -0.3000000), wk = 0.0080000
k( 33) = ( 0.6350853 -0.0408248 -0.3000000), wk = 0.0080000
k( 34) = ( 0.5196152 -0.0000000 -0.3000000), wk = 0.0080000
k( 35) = ( 0.4041452 0.0408248 -0.3000000), wk = 0.0080000
k( 36) = ( 0.2886751 0.0816497 -0.3000000), wk = 0.0080000
k( 37) = ( 0.2309401 0.1632993 -0.4000000), wk = 0.0080000
k( 38) = ( 0.1154701 0.2041241 -0.4000000), wk = 0.0080000
k( 39) = ( 0.0000000 0.2449490 -0.4000000), wk = 0.0080000
k( 40) = ( -0.1154701 0.2857738 -0.4000000), wk = 0.0080000
k( 41) = ( -0.2309401 0.3265986 -0.4000000), wk = 0.0080000
k( 42) = ( 0.8082904 -0.0408248 -0.4000000), wk = 0.0080000
k( 43) = ( 0.6928203 -0.0000000 -0.4000000), wk = 0.0080000
k( 44) = ( 0.5773503 0.0408248 -0.4000000), wk = 0.0080000
k( 45) = ( 0.4618802 0.0816497 -0.4000000), wk = 0.0080000
k( 46) = ( 0.3464102 0.1224745 -0.4000000), wk = 0.0080000
k( 47) = ( -0.2886751 -0.2041241 0.5000000), wk = 0.0040000
k( 48) = ( -0.4041452 -0.1632993 0.5000000), wk = 0.0080000
k( 49) = ( -0.5196152 -0.1224745 0.5000000), wk = 0.0080000
k( 50) = ( -0.6350853 -0.0816497 0.5000000), wk = 0.0080000
k( 51) = ( -0.7505553 -0.0408248 0.5000000), wk = 0.0080000
k( 52) = ( 0.2886751 -0.4082483 0.5000000), wk = 0.0040000
k( 53) = ( 0.1154701 0.0816497 0.0000000), wk = 0.0040000
k( 54) = ( 0.0000000 0.1224745 0.0000000), wk = 0.0040000
k( 55) = ( -0.1154701 0.1632993 0.0000000), wk = 0.0040000
k( 56) = ( -0.2309401 0.2041241 0.0000000), wk = 0.0040000
k( 57) = ( -0.3464102 0.2449490 0.0000000), wk = 0.0040000
k( 58) = ( 0.6928203 -0.1224745 0.0000000), wk = 0.0040000
k( 59) = ( 0.5773503 -0.0816497 0.0000000), wk = 0.0040000
k( 60) = ( 0.4618802 -0.0408248 0.0000000), wk = 0.0040000
k( 61) = ( 0.3464102 -0.0000000 0.0000000), wk = 0.0040000
k( 62) = ( 0.2309401 0.0408248 0.0000000), wk = 0.0040000
k( 63) = ( 0.1732051 0.1224745 -0.1000000), wk = 0.0080000
k( 64) = ( 0.0577350 0.1632993 -0.1000000), wk = 0.0080000
k( 65) = ( -0.0577350 0.2041241 -0.1000000), wk = 0.0080000
k( 66) = ( -0.1732051 0.2449490 -0.1000000), wk = 0.0080000
k( 67) = ( -0.2886751 0.2857738 -0.1000000), wk = 0.0080000
k( 68) = ( 0.7505553 -0.0816497 -0.1000000), wk = 0.0080000
k( 69) = ( 0.6350853 -0.0408248 -0.1000000), wk = 0.0080000
k( 70) = ( 0.5196152 -0.0000000 -0.1000000), wk = 0.0080000
k( 71) = ( 0.4041452 0.0408248 -0.1000000), wk = 0.0080000
k( 72) = ( 0.2886751 0.0816497 -0.1000000), wk = 0.0080000
k( 73) = ( 0.2309401 0.1632993 -0.2000000), wk = 0.0080000
k( 74) = ( 0.1154701 0.2041241 -0.2000000), wk = 0.0080000
k( 75) = ( 0.0000000 0.2449490 -0.2000000), wk = 0.0080000
k( 76) = ( -0.1154701 0.2857738 -0.2000000), wk = 0.0080000
k( 77) = ( -0.2309401 0.3265986 -0.2000000), wk = 0.0080000
k( 78) = ( 0.8082904 -0.0408248 -0.2000000), wk = 0.0080000
k( 79) = ( 0.6928203 -0.0000000 -0.2000000), wk = 0.0080000
k( 80) = ( 0.5773503 0.0408248 -0.2000000), wk = 0.0080000
k( 81) = ( 0.4618802 0.0816497 -0.2000000), wk = 0.0080000
k( 82) = ( 0.3464102 0.1224745 -0.2000000), wk = 0.0080000
k( 83) = ( 0.2886751 0.2041241 -0.3000000), wk = 0.0080000
k( 84) = ( 0.1732051 0.2449490 -0.3000000), wk = 0.0080000
k( 85) = ( 0.0577350 0.2857738 -0.3000000), wk = 0.0080000
k( 86) = ( -0.0577350 0.3265986 -0.3000000), wk = 0.0080000
k( 87) = ( -0.1732051 0.3674235 -0.3000000), wk = 0.0080000
k( 88) = ( 0.8660254 -0.0000000 -0.3000000), wk = 0.0080000
k( 89) = ( 0.7505553 0.0408248 -0.3000000), wk = 0.0080000
k( 90) = ( 0.6350853 0.0816497 -0.3000000), wk = 0.0080000
k( 91) = ( 0.5196152 0.1224745 -0.3000000), wk = 0.0080000
k( 92) = ( 0.4041452 0.1632993 -0.3000000), wk = 0.0080000
k( 93) = ( -0.2309401 -0.1632993 0.6000000), wk = 0.0080000
k( 94) = ( -0.3464102 -0.1224745 0.6000000), wk = 0.0080000
k( 95) = ( -0.4618802 -0.0816497 0.6000000), wk = 0.0080000
k( 96) = ( -0.5773503 -0.0408248 0.6000000), wk = 0.0080000
k( 97) = ( -0.6928203 0.0000000 0.6000000), wk = 0.0080000
k( 98) = ( 0.3464102 -0.3674235 0.6000000), wk = 0.0080000
k( 99) = ( 0.2309401 -0.3265986 0.6000000), wk = 0.0080000
k( 100) = ( 0.1154701 -0.2857738 0.6000000), wk = 0.0080000
k( 101) = ( -0.0000000 -0.2449490 0.6000000), wk = 0.0080000
k( 102) = ( -0.1154701 -0.2041241 0.6000000), wk = 0.0080000
k( 103) = ( -0.1732051 -0.1224745 0.5000000), wk = 0.0080000
k( 104) = ( -0.2886751 -0.0816497 0.5000000), wk = 0.0080000
k( 105) = ( -0.4041452 -0.0408248 0.5000000), wk = 0.0080000
k( 106) = ( -0.5196152 0.0000000 0.5000000), wk = 0.0080000
k( 107) = ( -0.6350853 0.0408248 0.5000000), wk = 0.0080000
k( 108) = ( 0.4041452 -0.3265986 0.5000000), wk = 0.0080000
k( 109) = ( 0.2886751 -0.2857738 0.5000000), wk = 0.0080000
k( 110) = ( 0.1732051 -0.2449490 0.5000000), wk = 0.0080000
k( 111) = ( 0.0577350 -0.2041241 0.5000000), wk = 0.0080000
k( 112) = ( -0.0577350 -0.1632993 0.5000000), wk = 0.0080000
k( 113) = ( -0.1154701 -0.0816497 0.4000000), wk = 0.0080000
k( 114) = ( -0.2309401 -0.0408248 0.4000000), wk = 0.0080000
k( 115) = ( -0.3464102 0.0000000 0.4000000), wk = 0.0080000
k( 116) = ( -0.4618802 0.0408248 0.4000000), wk = 0.0080000
k( 117) = ( -0.5773503 0.0816497 0.4000000), wk = 0.0080000
k( 118) = ( 0.4618802 -0.2857738 0.4000000), wk = 0.0080000
k( 119) = ( 0.3464102 -0.2449490 0.4000000), wk = 0.0080000
k( 120) = ( 0.2309401 -0.2041241 0.4000000), wk = 0.0080000
k( 121) = ( 0.1154701 -0.1632993 0.4000000), wk = 0.0080000
k( 122) = ( -0.0000000 -0.1224745 0.4000000), wk = 0.0080000
k( 123) = ( -0.0577350 -0.0408248 0.3000000), wk = 0.0080000
k( 124) = ( -0.1732051 0.0000000 0.3000000), wk = 0.0080000
k( 125) = ( -0.2886751 0.0408248 0.3000000), wk = 0.0080000
k( 126) = ( -0.4041452 0.0816497 0.3000000), wk = 0.0080000
k( 127) = ( -0.5196152 0.1224745 0.3000000), wk = 0.0080000
k( 128) = ( 0.5196152 -0.2449490 0.3000000), wk = 0.0080000
k( 129) = ( 0.4041452 -0.2041241 0.3000000), wk = 0.0080000
k( 130) = ( 0.2886751 -0.1632993 0.3000000), wk = 0.0080000
k( 131) = ( 0.1732051 -0.1224745 0.3000000), wk = 0.0080000
k( 132) = ( 0.0577350 -0.0816497 0.3000000), wk = 0.0080000
k( 133) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0040000
k( 134) = ( -0.1154701 0.0408248 0.2000000), wk = 0.0080000
k( 135) = ( -0.2309401 0.0816497 0.2000000), wk = 0.0080000
k( 136) = ( -0.3464102 0.1224745 0.2000000), wk = 0.0080000
k( 137) = ( -0.4618802 0.1632993 0.2000000), wk = 0.0080000
k( 138) = ( 0.5773503 -0.2041241 0.2000000), wk = 0.0040000
k( 139) = ( 0.2309401 0.1632993 0.0000000), wk = 0.0040000
k( 140) = ( 0.1154701 0.2041241 0.0000000), wk = 0.0040000
k( 141) = ( 0.0000000 0.2449490 0.0000000), wk = 0.0040000
k( 142) = ( -0.1154701 0.2857738 0.0000000), wk = 0.0040000
k( 143) = ( -0.2309401 0.3265986 0.0000000), wk = 0.0040000
k( 144) = ( 0.8082904 -0.0408248 0.0000000), wk = 0.0040000
k( 145) = ( 0.6928203 -0.0000000 0.0000000), wk = 0.0040000
k( 146) = ( 0.5773503 0.0408248 0.0000000), wk = 0.0040000
k( 147) = ( 0.4618802 0.0816497 0.0000000), wk = 0.0040000
k( 148) = ( 0.3464102 0.1224745 0.0000000), wk = 0.0040000
k( 149) = ( 0.2886751 0.2041241 -0.1000000), wk = 0.0080000
k( 150) = ( 0.1732051 0.2449490 -0.1000000), wk = 0.0080000
k( 151) = ( 0.0577350 0.2857738 -0.1000000), wk = 0.0080000
k( 152) = ( -0.0577350 0.3265986 -0.1000000), wk = 0.0080000
k( 153) = ( -0.1732051 0.3674235 -0.1000000), wk = 0.0080000
k( 154) = ( 0.8660254 -0.0000000 -0.1000000), wk = 0.0080000
k( 155) = ( 0.7505553 0.0408248 -0.1000000), wk = 0.0080000
k( 156) = ( 0.6350853 0.0816497 -0.1000000), wk = 0.0080000
k( 157) = ( 0.5196152 0.1224745 -0.1000000), wk = 0.0080000
k( 158) = ( 0.4041452 0.1632993 -0.1000000), wk = 0.0080000
k( 159) = ( 0.3464102 0.2449490 -0.2000000), wk = 0.0080000
k( 160) = ( 0.2309401 0.2857738 -0.2000000), wk = 0.0080000
k( 161) = ( 0.1154701 0.3265986 -0.2000000), wk = 0.0080000
k( 162) = ( 0.0000000 0.3674235 -0.2000000), wk = 0.0080000
k( 163) = ( -0.1154701 0.4082483 -0.2000000), wk = 0.0080000
k( 164) = ( 0.9237604 0.0408248 -0.2000000), wk = 0.0080000
k( 165) = ( 0.8082904 0.0816497 -0.2000000), wk = 0.0080000
k( 166) = ( 0.6928203 0.1224745 -0.2000000), wk = 0.0080000
k( 167) = ( 0.5773503 0.1632993 -0.2000000), wk = 0.0080000
k( 168) = ( 0.4618802 0.2041241 -0.2000000), wk = 0.0080000
k( 169) = ( -0.1732051 -0.1224745 0.7000000), wk = 0.0080000
k( 170) = ( -0.2886751 -0.0816497 0.7000000), wk = 0.0080000
k( 171) = ( -0.4041452 -0.0408248 0.7000000), wk = 0.0080000
k( 172) = ( -0.5196152 0.0000000 0.7000000), wk = 0.0080000
k( 173) = ( -0.6350853 0.0408248 0.7000000), wk = 0.0080000
k( 174) = ( 0.4041452 -0.3265986 0.7000000), wk = 0.0080000
k( 175) = ( 0.2886751 -0.2857738 0.7000000), wk = 0.0080000
k( 176) = ( 0.1732051 -0.2449490 0.7000000), wk = 0.0080000
k( 177) = ( 0.0577350 -0.2041241 0.7000000), wk = 0.0080000
k( 178) = ( -0.0577350 -0.1632993 0.7000000), wk = 0.0080000
k( 179) = ( -0.1154701 -0.0816497 0.6000000), wk = 0.0080000
k( 180) = ( -0.2309401 -0.0408248 0.6000000), wk = 0.0080000
k( 181) = ( -0.3464102 0.0000000 0.6000000), wk = 0.0080000
k( 182) = ( -0.4618802 0.0408248 0.6000000), wk = 0.0080000
k( 183) = ( -0.5773503 0.0816497 0.6000000), wk = 0.0080000
k( 184) = ( 0.4618802 -0.2857738 0.6000000), wk = 0.0080000
k( 185) = ( 0.3464102 -0.2449490 0.6000000), wk = 0.0080000
k( 186) = ( 0.2309401 -0.2041241 0.6000000), wk = 0.0080000
k( 187) = ( 0.1154701 -0.1632993 0.6000000), wk = 0.0080000
k( 188) = ( -0.0000000 -0.1224745 0.6000000), wk = 0.0080000
k( 189) = ( -0.0577350 -0.0408248 0.5000000), wk = 0.0080000
k( 190) = ( -0.1732051 0.0000000 0.5000000), wk = 0.0080000
k( 191) = ( -0.2886751 0.0408248 0.5000000), wk = 0.0080000
k( 192) = ( -0.4041452 0.0816497 0.5000000), wk = 0.0080000
k( 193) = ( -0.5196152 0.1224745 0.5000000), wk = 0.0080000
k( 194) = ( 0.5196152 -0.2449490 0.5000000), wk = 0.0080000
k( 195) = ( 0.4041452 -0.2041241 0.5000000), wk = 0.0080000
k( 196) = ( 0.2886751 -0.1632993 0.5000000), wk = 0.0080000
k( 197) = ( 0.1732051 -0.1224745 0.5000000), wk = 0.0080000
k( 198) = ( 0.0577350 -0.0816497 0.5000000), wk = 0.0080000
k( 199) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0040000
k( 200) = ( -0.1154701 0.0408248 0.4000000), wk = 0.0080000
k( 201) = ( -0.2309401 0.0816497 0.4000000), wk = 0.0080000
k( 202) = ( -0.3464102 0.1224745 0.4000000), wk = 0.0080000
k( 203) = ( -0.4618802 0.1632993 0.4000000), wk = 0.0080000
k( 204) = ( 0.5773503 -0.2041241 0.4000000), wk = 0.0040000
k( 205) = ( 0.3464102 0.2449490 0.0000000), wk = 0.0040000
k( 206) = ( 0.2309401 0.2857738 0.0000000), wk = 0.0040000
k( 207) = ( 0.1154701 0.3265986 0.0000000), wk = 0.0040000
k( 208) = ( 0.0000000 0.3674235 0.0000000), wk = 0.0040000
k( 209) = ( -0.1154701 0.4082483 0.0000000), wk = 0.0040000
k( 210) = ( 0.9237604 0.0408248 0.0000000), wk = 0.0040000
k( 211) = ( 0.8082904 0.0816497 0.0000000), wk = 0.0040000
k( 212) = ( 0.6928203 0.1224745 0.0000000), wk = 0.0040000
k( 213) = ( 0.5773503 0.1632993 0.0000000), wk = 0.0040000
k( 214) = ( 0.4618802 0.2041241 0.0000000), wk = 0.0040000
k( 215) = ( 0.4041452 0.2857738 -0.1000000), wk = 0.0080000
k( 216) = ( 0.2886751 0.3265986 -0.1000000), wk = 0.0080000
k( 217) = ( 0.1732051 0.3674235 -0.1000000), wk = 0.0080000
k( 218) = ( 0.0577350 0.4082483 -0.1000000), wk = 0.0080000
k( 219) = ( -0.0577350 0.4490731 -0.1000000), wk = 0.0080000
k( 220) = ( 0.9814955 0.0816497 -0.1000000), wk = 0.0080000
k( 221) = ( 0.8660254 0.1224745 -0.1000000), wk = 0.0080000
k( 222) = ( 0.7505553 0.1632993 -0.1000000), wk = 0.0080000
k( 223) = ( 0.6350853 0.2041241 -0.1000000), wk = 0.0080000
k( 224) = ( 0.5196152 0.2449490 -0.1000000), wk = 0.0080000
k( 225) = ( -0.1154701 -0.0816497 0.8000000), wk = 0.0080000
k( 226) = ( -0.2309401 -0.0408248 0.8000000), wk = 0.0080000
k( 227) = ( -0.3464102 0.0000000 0.8000000), wk = 0.0080000
k( 228) = ( -0.4618802 0.0408248 0.8000000), wk = 0.0080000
k( 229) = ( -0.5773503 0.0816497 0.8000000), wk = 0.0080000
k( 230) = ( 0.4618802 -0.2857738 0.8000000), wk = 0.0080000
k( 231) = ( 0.3464102 -0.2449490 0.8000000), wk = 0.0080000
k( 232) = ( 0.2309401 -0.2041241 0.8000000), wk = 0.0080000
k( 233) = ( 0.1154701 -0.1632993 0.8000000), wk = 0.0080000
k( 234) = ( -0.0000000 -0.1224745 0.8000000), wk = 0.0080000
k( 235) = ( -0.0577350 -0.0408248 0.7000000), wk = 0.0080000
k( 236) = ( -0.1732051 0.0000000 0.7000000), wk = 0.0080000
k( 237) = ( -0.2886751 0.0408248 0.7000000), wk = 0.0080000
k( 238) = ( -0.4041452 0.0816497 0.7000000), wk = 0.0080000
k( 239) = ( -0.5196152 0.1224745 0.7000000), wk = 0.0080000
k( 240) = ( 0.5196152 -0.2449490 0.7000000), wk = 0.0080000
k( 241) = ( 0.4041452 -0.2041241 0.7000000), wk = 0.0080000
k( 242) = ( 0.2886751 -0.1632993 0.7000000), wk = 0.0080000
k( 243) = ( 0.1732051 -0.1224745 0.7000000), wk = 0.0080000
k( 244) = ( 0.0577350 -0.0816497 0.7000000), wk = 0.0080000
k( 245) = ( -0.0000000 -0.0000000 0.6000000), wk = 0.0040000
k( 246) = ( -0.1154701 0.0408248 0.6000000), wk = 0.0080000
k( 247) = ( -0.2309401 0.0816497 0.6000000), wk = 0.0080000
k( 248) = ( -0.3464102 0.1224745 0.6000000), wk = 0.0080000
k( 249) = ( -0.4618802 0.1632993 0.6000000), wk = 0.0080000
k( 250) = ( 0.5773503 -0.2041241 0.6000000), wk = 0.0040000
k( 251) = ( 0.4618802 0.3265986 0.0000000), wk = 0.0040000
k( 252) = ( 0.3464102 0.3674235 0.0000000), wk = 0.0040000
k( 253) = ( 0.2309401 0.4082483 0.0000000), wk = 0.0040000
k( 254) = ( 0.1154701 0.4490731 0.0000000), wk = 0.0040000
k( 255) = ( 0.0000000 0.4898979 0.0000000), wk = 0.0040000
k( 256) = ( 1.0392305 0.1224745 0.0000000), wk = 0.0040000
k( 257) = ( 0.9237604 0.1632993 0.0000000), wk = 0.0040000
k( 258) = ( 0.8082904 0.2041241 0.0000000), wk = 0.0040000
k( 259) = ( 0.6928203 0.2449490 0.0000000), wk = 0.0040000
k( 260) = ( 0.5773503 0.2857738 0.0000000), wk = 0.0040000
k( 261) = ( -0.0577350 -0.0408248 0.9000000), wk = 0.0080000
k( 262) = ( -0.1732051 0.0000000 0.9000000), wk = 0.0080000
k( 263) = ( -0.2886751 0.0408248 0.9000000), wk = 0.0080000
k( 264) = ( -0.4041452 0.0816497 0.9000000), wk = 0.0080000
k( 265) = ( -0.5196152 0.1224745 0.9000000), wk = 0.0080000
k( 266) = ( 0.5196152 -0.2449490 0.9000000), wk = 0.0080000
k( 267) = ( 0.4041452 -0.2041241 0.9000000), wk = 0.0080000
k( 268) = ( 0.2886751 -0.1632993 0.9000000), wk = 0.0080000
k( 269) = ( 0.1732051 -0.1224745 0.9000000), wk = 0.0080000
k( 270) = ( 0.0577350 -0.0816497 0.9000000), wk = 0.0080000
k( 271) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0040000
k( 272) = ( -0.1154701 0.0408248 0.8000000), wk = 0.0080000
k( 273) = ( -0.2309401 0.0816497 0.8000000), wk = 0.0080000
k( 274) = ( -0.3464102 0.1224745 0.8000000), wk = 0.0080000
k( 275) = ( -0.4618802 0.1632993 0.8000000), wk = 0.0080000
k( 276) = ( 0.5773503 -0.2041241 0.8000000), wk = 0.0040000
k( 277) = ( -0.5773503 -0.4082483 0.0000000), wk = 0.0020000
k( 278) = ( -0.6928203 -0.3674235 0.0000000), wk = 0.0040000
k( 279) = ( -0.8082904 -0.3265986 0.0000000), wk = 0.0040000
k( 280) = ( -0.9237604 -0.2857738 0.0000000), wk = 0.0040000
k( 281) = ( -1.0392305 -0.2449490 0.0000000), wk = 0.0040000
k( 282) = ( 0.0000000 -0.6123724 0.0000000), wk = 0.0020000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0040000
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0040000
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0040000
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0040000
k( 6) = ( -0.0000000 -0.0000000 -0.5000000), wk = 0.0020000
k( 7) = ( -0.0000000 0.1000000 0.0000000), wk = 0.0080000
k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0080000
k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0080000
k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0080000
k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0080000
k( 12) = ( -0.0000000 0.1000000 -0.5000000), wk = 0.0080000
k( 13) = ( -0.0000000 0.1000000 -0.4000000), wk = 0.0080000
k( 14) = ( -0.0000000 0.1000000 -0.3000000), wk = 0.0080000
k( 15) = ( -0.0000000 0.1000000 -0.2000000), wk = 0.0080000
k( 16) = ( -0.0000000 0.1000000 -0.1000000), wk = 0.0080000
k( 17) = ( -0.0000000 0.2000000 0.0000000), wk = 0.0080000
k( 18) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0080000
k( 19) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0080000
k( 20) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0080000
k( 21) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0080000
k( 22) = ( -0.0000000 0.2000000 -0.5000000), wk = 0.0080000
k( 23) = ( -0.0000000 0.2000000 -0.4000000), wk = 0.0080000
k( 24) = ( -0.0000000 0.2000000 -0.3000000), wk = 0.0080000
k( 25) = ( -0.0000000 0.2000000 -0.2000000), wk = 0.0080000
k( 26) = ( -0.0000000 0.2000000 -0.1000000), wk = 0.0080000
k( 27) = ( -0.0000000 0.3000000 0.0000000), wk = 0.0080000
k( 28) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0080000
k( 29) = ( -0.0000000 0.3000000 0.2000000), wk = 0.0080000
k( 30) = ( -0.0000000 0.3000000 0.3000000), wk = 0.0080000
k( 31) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0080000
k( 32) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0080000
k( 33) = ( -0.0000000 0.3000000 -0.4000000), wk = 0.0080000
k( 34) = ( -0.0000000 0.3000000 -0.3000000), wk = 0.0080000
k( 35) = ( -0.0000000 0.3000000 -0.2000000), wk = 0.0080000
k( 36) = ( -0.0000000 0.3000000 -0.1000000), wk = 0.0080000
k( 37) = ( -0.0000000 0.4000000 0.0000000), wk = 0.0080000
k( 38) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0080000
k( 39) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0080000
k( 40) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0080000
k( 41) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0080000
k( 42) = ( -0.0000000 0.4000000 -0.5000000), wk = 0.0080000
k( 43) = ( -0.0000000 0.4000000 -0.4000000), wk = 0.0080000
k( 44) = ( -0.0000000 0.4000000 -0.3000000), wk = 0.0080000
k( 45) = ( -0.0000000 0.4000000 -0.2000000), wk = 0.0080000
k( 46) = ( -0.0000000 0.4000000 -0.1000000), wk = 0.0080000
k( 47) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0040000
k( 48) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0080000
k( 49) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0080000
k( 50) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0080000
k( 51) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0080000
k( 52) = ( -0.0000000 -0.5000000 -0.5000000), wk = 0.0040000
k( 53) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0040000
k( 54) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0040000
k( 55) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0040000
k( 56) = ( 0.1000000 0.1000000 0.3000000), wk = 0.0040000
k( 57) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0040000
k( 58) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0040000
k( 59) = ( 0.1000000 0.1000000 -0.4000000), wk = 0.0040000
k( 60) = ( 0.1000000 0.1000000 -0.3000000), wk = 0.0040000
k( 61) = ( 0.1000000 0.1000000 -0.2000000), wk = 0.0040000
k( 62) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0040000
k( 63) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0080000
k( 64) = ( 0.1000000 0.2000000 0.1000000), wk = 0.0080000
k( 65) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0080000
k( 66) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0080000
k( 67) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0080000
k( 68) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0080000
k( 69) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0080000
k( 70) = ( 0.1000000 0.2000000 -0.3000000), wk = 0.0080000
k( 71) = ( 0.1000000 0.2000000 -0.2000000), wk = 0.0080000
k( 72) = ( 0.1000000 0.2000000 -0.1000000), wk = 0.0080000
k( 73) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0080000
k( 74) = ( 0.1000000 0.3000000 0.1000000), wk = 0.0080000
k( 75) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0080000
k( 76) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0080000
k( 77) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0080000
k( 78) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0080000
k( 79) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0080000
k( 80) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0080000
k( 81) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0080000
k( 82) = ( 0.1000000 0.3000000 -0.1000000), wk = 0.0080000
k( 83) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0080000
k( 84) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0080000
k( 85) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0080000
k( 86) = ( 0.1000000 0.4000000 0.3000000), wk = 0.0080000
k( 87) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0080000
k( 88) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0080000
k( 89) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0080000
k( 90) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0080000
k( 91) = ( 0.1000000 0.4000000 -0.2000000), wk = 0.0080000
k( 92) = ( 0.1000000 0.4000000 -0.1000000), wk = 0.0080000
k( 93) = ( 0.1000000 -0.5000000 -0.0000000), wk = 0.0080000
k( 94) = ( 0.1000000 -0.5000000 0.1000000), wk = 0.0080000
k( 95) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0080000
k( 96) = ( 0.1000000 -0.5000000 0.3000000), wk = 0.0080000
k( 97) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0080000
k( 98) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0080000
k( 99) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0080000
k( 100) = ( 0.1000000 -0.5000000 -0.3000000), wk = 0.0080000
k( 101) = ( 0.1000000 -0.5000000 -0.2000000), wk = 0.0080000
k( 102) = ( 0.1000000 -0.5000000 -0.1000000), wk = 0.0080000
k( 103) = ( 0.1000000 -0.4000000 -0.0000000), wk = 0.0080000
k( 104) = ( 0.1000000 -0.4000000 0.1000000), wk = 0.0080000
k( 105) = ( 0.1000000 -0.4000000 0.2000000), wk = 0.0080000
k( 106) = ( 0.1000000 -0.4000000 0.3000000), wk = 0.0080000
k( 107) = ( 0.1000000 -0.4000000 0.4000000), wk = 0.0080000
k( 108) = ( 0.1000000 -0.4000000 -0.5000000), wk = 0.0080000
k( 109) = ( 0.1000000 -0.4000000 -0.4000000), wk = 0.0080000
k( 110) = ( 0.1000000 -0.4000000 -0.3000000), wk = 0.0080000
k( 111) = ( 0.1000000 -0.4000000 -0.2000000), wk = 0.0080000
k( 112) = ( 0.1000000 -0.4000000 -0.1000000), wk = 0.0080000
k( 113) = ( 0.1000000 -0.3000000 0.0000000), wk = 0.0080000
k( 114) = ( 0.1000000 -0.3000000 0.1000000), wk = 0.0080000
k( 115) = ( 0.1000000 -0.3000000 0.2000000), wk = 0.0080000
k( 116) = ( 0.1000000 -0.3000000 0.3000000), wk = 0.0080000
k( 117) = ( 0.1000000 -0.3000000 0.4000000), wk = 0.0080000
k( 118) = ( 0.1000000 -0.3000000 -0.5000000), wk = 0.0080000
k( 119) = ( 0.1000000 -0.3000000 -0.4000000), wk = 0.0080000
k( 120) = ( 0.1000000 -0.3000000 -0.3000000), wk = 0.0080000
k( 121) = ( 0.1000000 -0.3000000 -0.2000000), wk = 0.0080000
k( 122) = ( 0.1000000 -0.3000000 -0.1000000), wk = 0.0080000
k( 123) = ( 0.1000000 -0.2000000 0.0000000), wk = 0.0080000
k( 124) = ( 0.1000000 -0.2000000 0.1000000), wk = 0.0080000
k( 125) = ( 0.1000000 -0.2000000 0.2000000), wk = 0.0080000
k( 126) = ( 0.1000000 -0.2000000 0.3000000), wk = 0.0080000
k( 127) = ( 0.1000000 -0.2000000 0.4000000), wk = 0.0080000
k( 128) = ( 0.1000000 -0.2000000 -0.5000000), wk = 0.0080000
k( 129) = ( 0.1000000 -0.2000000 -0.4000000), wk = 0.0080000
k( 130) = ( 0.1000000 -0.2000000 -0.3000000), wk = 0.0080000
k( 131) = ( 0.1000000 -0.2000000 -0.2000000), wk = 0.0080000
k( 132) = ( 0.1000000 -0.2000000 -0.1000000), wk = 0.0080000
k( 133) = ( 0.1000000 -0.1000000 0.0000000), wk = 0.0040000
k( 134) = ( 0.1000000 -0.1000000 0.1000000), wk = 0.0080000
k( 135) = ( 0.1000000 -0.1000000 0.2000000), wk = 0.0080000
k( 136) = ( 0.1000000 -0.1000000 0.3000000), wk = 0.0080000
k( 137) = ( 0.1000000 -0.1000000 0.4000000), wk = 0.0080000
k( 138) = ( 0.1000000 -0.1000000 -0.5000000), wk = 0.0040000
k( 139) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0040000
k( 140) = ( 0.2000000 0.2000000 0.1000000), wk = 0.0040000
k( 141) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0040000
k( 142) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0040000
k( 143) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0040000
k( 144) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0040000
k( 145) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0040000
k( 146) = ( 0.2000000 0.2000000 -0.3000000), wk = 0.0040000
k( 147) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0040000
k( 148) = ( 0.2000000 0.2000000 -0.1000000), wk = 0.0040000
k( 149) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0080000
k( 150) = ( 0.2000000 0.3000000 0.1000000), wk = 0.0080000
k( 151) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0080000
k( 152) = ( 0.2000000 0.3000000 0.3000000), wk = 0.0080000
k( 153) = ( 0.2000000 0.3000000 0.4000000), wk = 0.0080000
k( 154) = ( 0.2000000 0.3000000 -0.5000000), wk = 0.0080000
k( 155) = ( 0.2000000 0.3000000 -0.4000000), wk = 0.0080000
k( 156) = ( 0.2000000 0.3000000 -0.3000000), wk = 0.0080000
k( 157) = ( 0.2000000 0.3000000 -0.2000000), wk = 0.0080000
k( 158) = ( 0.2000000 0.3000000 -0.1000000), wk = 0.0080000
k( 159) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0080000
k( 160) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0080000
k( 161) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0080000
k( 162) = ( 0.2000000 0.4000000 0.3000000), wk = 0.0080000
k( 163) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0080000
k( 164) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0080000
k( 165) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0080000
k( 166) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0080000
k( 167) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0080000
k( 168) = ( 0.2000000 0.4000000 -0.1000000), wk = 0.0080000
k( 169) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0080000
k( 170) = ( 0.2000000 -0.5000000 0.1000000), wk = 0.0080000
k( 171) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0080000
k( 172) = ( 0.2000000 -0.5000000 0.3000000), wk = 0.0080000
k( 173) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0080000
k( 174) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0080000
k( 175) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0080000
k( 176) = ( 0.2000000 -0.5000000 -0.3000000), wk = 0.0080000
k( 177) = ( 0.2000000 -0.5000000 -0.2000000), wk = 0.0080000
k( 178) = ( 0.2000000 -0.5000000 -0.1000000), wk = 0.0080000
k( 179) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0080000
k( 180) = ( 0.2000000 -0.4000000 0.1000000), wk = 0.0080000
k( 181) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0080000
k( 182) = ( 0.2000000 -0.4000000 0.3000000), wk = 0.0080000
k( 183) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0080000
k( 184) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0080000
k( 185) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0080000
k( 186) = ( 0.2000000 -0.4000000 -0.3000000), wk = 0.0080000
k( 187) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0080000
k( 188) = ( 0.2000000 -0.4000000 -0.1000000), wk = 0.0080000
k( 189) = ( 0.2000000 -0.3000000 0.0000000), wk = 0.0080000
k( 190) = ( 0.2000000 -0.3000000 0.1000000), wk = 0.0080000
k( 191) = ( 0.2000000 -0.3000000 0.2000000), wk = 0.0080000
k( 192) = ( 0.2000000 -0.3000000 0.3000000), wk = 0.0080000
k( 193) = ( 0.2000000 -0.3000000 0.4000000), wk = 0.0080000
k( 194) = ( 0.2000000 -0.3000000 -0.5000000), wk = 0.0080000
k( 195) = ( 0.2000000 -0.3000000 -0.4000000), wk = 0.0080000
k( 196) = ( 0.2000000 -0.3000000 -0.3000000), wk = 0.0080000
k( 197) = ( 0.2000000 -0.3000000 -0.2000000), wk = 0.0080000
k( 198) = ( 0.2000000 -0.3000000 -0.1000000), wk = 0.0080000
k( 199) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0040000
k( 200) = ( 0.2000000 -0.2000000 0.1000000), wk = 0.0080000
k( 201) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0080000
k( 202) = ( 0.2000000 -0.2000000 0.3000000), wk = 0.0080000
k( 203) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0080000
k( 204) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0040000
k( 205) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0040000
k( 206) = ( 0.3000000 0.3000000 0.1000000), wk = 0.0040000
k( 207) = ( 0.3000000 0.3000000 0.2000000), wk = 0.0040000
k( 208) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0040000
k( 209) = ( 0.3000000 0.3000000 0.4000000), wk = 0.0040000
k( 210) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0040000
k( 211) = ( 0.3000000 0.3000000 -0.4000000), wk = 0.0040000
k( 212) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0040000
k( 213) = ( 0.3000000 0.3000000 -0.2000000), wk = 0.0040000
k( 214) = ( 0.3000000 0.3000000 -0.1000000), wk = 0.0040000
k( 215) = ( 0.3000000 0.4000000 0.0000000), wk = 0.0080000
k( 216) = ( 0.3000000 0.4000000 0.1000000), wk = 0.0080000
k( 217) = ( 0.3000000 0.4000000 0.2000000), wk = 0.0080000
k( 218) = ( 0.3000000 0.4000000 0.3000000), wk = 0.0080000
k( 219) = ( 0.3000000 0.4000000 0.4000000), wk = 0.0080000
k( 220) = ( 0.3000000 0.4000000 -0.5000000), wk = 0.0080000
k( 221) = ( 0.3000000 0.4000000 -0.4000000), wk = 0.0080000
k( 222) = ( 0.3000000 0.4000000 -0.3000000), wk = 0.0080000
k( 223) = ( 0.3000000 0.4000000 -0.2000000), wk = 0.0080000
k( 224) = ( 0.3000000 0.4000000 -0.1000000), wk = 0.0080000
k( 225) = ( 0.3000000 -0.5000000 -0.0000000), wk = 0.0080000
k( 226) = ( 0.3000000 -0.5000000 0.1000000), wk = 0.0080000
k( 227) = ( 0.3000000 -0.5000000 0.2000000), wk = 0.0080000
k( 228) = ( 0.3000000 -0.5000000 0.3000000), wk = 0.0080000
k( 229) = ( 0.3000000 -0.5000000 0.4000000), wk = 0.0080000
k( 230) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.0080000
k( 231) = ( 0.3000000 -0.5000000 -0.4000000), wk = 0.0080000
k( 232) = ( 0.3000000 -0.5000000 -0.3000000), wk = 0.0080000
k( 233) = ( 0.3000000 -0.5000000 -0.2000000), wk = 0.0080000
k( 234) = ( 0.3000000 -0.5000000 -0.1000000), wk = 0.0080000
k( 235) = ( 0.3000000 -0.4000000 -0.0000000), wk = 0.0080000
k( 236) = ( 0.3000000 -0.4000000 0.1000000), wk = 0.0080000
k( 237) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0080000
k( 238) = ( 0.3000000 -0.4000000 0.3000000), wk = 0.0080000
k( 239) = ( 0.3000000 -0.4000000 0.4000000), wk = 0.0080000
k( 240) = ( 0.3000000 -0.4000000 -0.5000000), wk = 0.0080000
k( 241) = ( 0.3000000 -0.4000000 -0.4000000), wk = 0.0080000
k( 242) = ( 0.3000000 -0.4000000 -0.3000000), wk = 0.0080000
k( 243) = ( 0.3000000 -0.4000000 -0.2000000), wk = 0.0080000
k( 244) = ( 0.3000000 -0.4000000 -0.1000000), wk = 0.0080000
k( 245) = ( 0.3000000 -0.3000000 -0.0000000), wk = 0.0040000
k( 246) = ( 0.3000000 -0.3000000 0.1000000), wk = 0.0080000
k( 247) = ( 0.3000000 -0.3000000 0.2000000), wk = 0.0080000
k( 248) = ( 0.3000000 -0.3000000 0.3000000), wk = 0.0080000
k( 249) = ( 0.3000000 -0.3000000 0.4000000), wk = 0.0080000
k( 250) = ( 0.3000000 -0.3000000 -0.5000000), wk = 0.0040000
k( 251) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0040000
k( 252) = ( 0.4000000 0.4000000 0.1000000), wk = 0.0040000
k( 253) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0040000
k( 254) = ( 0.4000000 0.4000000 0.3000000), wk = 0.0040000
k( 255) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0040000
k( 256) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0040000
k( 257) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0040000
k( 258) = ( 0.4000000 0.4000000 -0.3000000), wk = 0.0040000
k( 259) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0040000
k( 260) = ( 0.4000000 0.4000000 -0.1000000), wk = 0.0040000
k( 261) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0080000
k( 262) = ( 0.4000000 -0.5000000 0.1000000), wk = 0.0080000
k( 263) = ( 0.4000000 -0.5000000 0.2000000), wk = 0.0080000
k( 264) = ( 0.4000000 -0.5000000 0.3000000), wk = 0.0080000
k( 265) = ( 0.4000000 -0.5000000 0.4000000), wk = 0.0080000
k( 266) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0080000
k( 267) = ( 0.4000000 -0.5000000 -0.4000000), wk = 0.0080000
k( 268) = ( 0.4000000 -0.5000000 -0.3000000), wk = 0.0080000
k( 269) = ( 0.4000000 -0.5000000 -0.2000000), wk = 0.0080000
k( 270) = ( 0.4000000 -0.5000000 -0.1000000), wk = 0.0080000
k( 271) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0040000
k( 272) = ( 0.4000000 -0.4000000 0.1000000), wk = 0.0080000
k( 273) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0080000
k( 274) = ( 0.4000000 -0.4000000 0.3000000), wk = 0.0080000
k( 275) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0080000
k( 276) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0040000
k( 277) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0020000
k( 278) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0040000
k( 279) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0040000
k( 280) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0040000
k( 281) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0040000
k( 282) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0020000
Dense grid: 295101 G-vectors FFT dimensions: ( 96, 96, 96)
Smooth grid: 122445 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.88 Mb ( 2195, 56)
NL pseudopotentials 6.03 Mb ( 2195, 180)
Each V/rho on FFT grid 1.97 Mb ( 129024)
Each G-vector array 0.32 Mb ( 42158)
G-vector shells 0.02 Mb ( 3114)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 7.50 Mb ( 2195, 224)
Each subspace H/S matrix 0.77 Mb ( 224, 224)
Each <psi_i|beta_j> matrix 0.15 Mb ( 180, 56)
The potential is recalculated from file :
./outOrig/orig.save/charge-density.dat
negative rho (up, down): 4.106E-02 0.000E+00
Starting wfc are 69 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 49.2 secs
Computing kpt #: 2
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 94.2 secs
Computing kpt #: 3
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 138.1 secs
Computing kpt #: 4
total cpu time spent up to now is 184.2 secs
Computing kpt #: 5
total cpu time spent up to now is 222.9 secs
Computing kpt #: 6
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 269.4 secs
Computing kpt #: 7
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 315.4 secs
Computing kpt #: 8
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 361.9 secs
Computing kpt #: 9
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 407.5 secs
Computing kpt #: 10
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 453.6 secs
Computing kpt #: 11
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 500.2 secs
Computing kpt #: 12
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 547.0 secs
Computing kpt #: 13
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 595.3 secs
Computing kpt #: 14
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 642.3 secs
Computing kpt #: 15
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 689.3 secs
Computing kpt #: 16
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 733.9 secs
Computing kpt #: 17
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 780.3 secs
Computing kpt #: 18
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 825.9 secs
Computing kpt #: 19
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 872.3 secs
Computing kpt #: 20
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 919.3 secs
Computing kpt #: 21
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 965.6 secs
Computing kpt #: 22
total cpu time spent up to now is 1002.5 secs
Computing kpt #: 23
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1051.7 secs
Computing kpt #: 24
total cpu time spent up to now is 1092.7 secs
Computing kpt #: 25
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1138.4 secs
Computing kpt #: 26
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1184.5 secs
Computing kpt #: 27
total cpu time spent up to now is 1225.4 secs
Computing kpt #: 28
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1272.2 secs
Computing kpt #: 29
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 1318.0 secs
Computing kpt #: 30
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1363.4 secs
Computing kpt #: 31
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1407.1 secs
Computing kpt #: 32
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1453.4 secs
Computing kpt #: 33
total cpu time spent up to now is 1497.5 secs
Computing kpt #: 34
total cpu time spent up to now is 1539.3 secs
Computing kpt #: 35
total cpu time spent up to now is 1580.4 secs
Computing kpt #: 36
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1627.2 secs
Computing kpt #: 37
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1673.3 secs
Computing kpt #: 38
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1719.6 secs
Computing kpt #: 39
total cpu time spent up to now is 1760.8 secs
Computing kpt #: 40
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1805.8 secs
Computing kpt #: 41
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1851.3 secs
Computing kpt #: 42
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 1896.5 secs
Computing kpt #: 43
total cpu time spent up to now is 1942.5 secs
Computing kpt #: 44
total cpu time spent up to now is 1984.4 secs
Computing kpt #: 45
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2033.1 secs
Computing kpt #: 46
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2080.0 secs
Computing kpt #: 47
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2126.2 secs
Computing kpt #: 48
total cpu time spent up to now is 2169.2 secs
Computing kpt #: 49
total cpu time spent up to now is 2211.0 secs
Computing kpt #: 50
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2257.3 secs
Computing kpt #: 51
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2303.2 secs
Computing kpt #: 52
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2348.5 secs
Computing kpt #: 53
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2395.1 secs
Computing kpt #: 54
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2438.8 secs
Computing kpt #: 55
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2484.3 secs
Computing kpt #: 56
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2530.4 secs
Computing kpt #: 57
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2577.1 secs
Computing kpt #: 58
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2624.6 secs
Computing kpt #: 59
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2672.2 secs
Computing kpt #: 60
total cpu time spent up to now is 2711.0 secs
Computing kpt #: 61
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2756.8 secs
Computing kpt #: 62
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2803.6 secs
Computing kpt #: 63
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2849.1 secs
Computing kpt #: 64
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2893.4 secs
Computing kpt #: 65
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2939.4 secs
Computing kpt #: 66
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 2986.0 secs
Computing kpt #: 67
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3031.2 secs
Computing kpt #: 68
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3077.9 secs
Computing kpt #: 69
total cpu time spent up to now is 3117.5 secs
Computing kpt #: 70
total cpu time spent up to now is 3156.7 secs
Computing kpt #: 71
total cpu time spent up to now is 3197.4 secs
Computing kpt #: 72
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3243.3 secs
Computing kpt #: 73
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3289.4 secs
Computing kpt #: 74
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3334.9 secs
Computing kpt #: 75
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3380.3 secs
Computing kpt #: 76
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3426.3 secs
Computing kpt #: 77
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3472.9 secs
Computing kpt #: 78
total cpu time spent up to now is 3515.5 secs
Computing kpt #: 79
total cpu time spent up to now is 3559.5 secs
Computing kpt #: 80
total cpu time spent up to now is 3606.8 secs
Computing kpt #: 81
total cpu time spent up to now is 3648.0 secs
Computing kpt #: 82
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3694.1 secs
Computing kpt #: 83
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3740.6 secs
Computing kpt #: 84
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3786.9 secs
Computing kpt #: 85
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3832.8 secs
Computing kpt #: 86
total cpu time spent up to now is 3878.8 secs
Computing kpt #: 87
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3924.0 secs
Computing kpt #: 88
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 3970.7 secs
Computing kpt #: 89
total cpu time spent up to now is 4017.0 secs
Computing kpt #: 90
total cpu time spent up to now is 4061.1 secs
Computing kpt #: 91
total cpu time spent up to now is 4103.1 secs
Computing kpt #: 92
total cpu time spent up to now is 4149.0 secs
Computing kpt #: 93
total cpu time spent up to now is 4191.0 secs
Computing kpt #: 94
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 4239.1 secs
Computing kpt #: 95
total cpu time spent up to now is 4281.0 secs
Computing kpt #: 96
total cpu time spent up to now is 4324.3 secs
Computing kpt #: 97
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 4370.3 secs
Computing kpt #: 98
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 4416.1 secs
Computing kpt #: 99
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 4461.5 secs
Computing kpt #: 100
total cpu time spent up to now is 4508.3 secs
Computing kpt #: 101
total cpu time spent up to now is 4553.7 secs
Computing kpt #: 102
total cpu time spent up to now is 4595.5 secs
Computing kpt #: 103
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 4642.4 secs
Computing kpt #: 104
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 4691.1 secs
Computing kpt #: 105
total cpu time spent up to now is 4737.7 secs
Computing kpt #: 106
total cpu time spent up to now is 4777.6 secs
Computing kpt #: 107
total cpu time spent up to now is 4820.2 secs
Computing kpt #: 108
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 4866.0 secs
Computing kpt #: 109
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 4912.5 secs
Computing kpt #: 110
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 4958.0 secs
Computing kpt #: 111
total cpu time spent up to now is 4994.9 secs
Computing kpt #: 112
total cpu time spent up to now is 5038.3 secs
Computing kpt #: 113
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5085.0 secs
Computing kpt #: 114
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5131.4 secs
Computing kpt #: 115
total cpu time spent up to now is 5174.9 secs
Computing kpt #: 116
total cpu time spent up to now is 5221.5 secs
Computing kpt #: 117
total cpu time spent up to now is 5262.9 secs
Computing kpt #: 118
total cpu time spent up to now is 5307.1 secs
Computing kpt #: 119
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5353.4 secs
Computing kpt #: 120
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5398.2 secs
Computing kpt #: 121
total cpu time spent up to now is 5443.0 secs
Computing kpt #: 122
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5488.9 secs
Computing kpt #: 123
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5533.8 secs
Computing kpt #: 124
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5580.6 secs
Computing kpt #: 125
total cpu time spent up to now is 5626.9 secs
Computing kpt #: 126
total cpu time spent up to now is 5665.7 secs
Computing kpt #: 127
total cpu time spent up to now is 5711.8 secs
Computing kpt #: 128
total cpu time spent up to now is 5755.5 secs
Computing kpt #: 129
total cpu time spent up to now is 5799.0 secs
Computing kpt #: 130
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5845.2 secs
Computing kpt #: 131
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5890.8 secs
Computing kpt #: 132
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5937.2 secs
Computing kpt #: 133
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 5982.8 secs
Computing kpt #: 134
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6028.5 secs
Computing kpt #: 135
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6074.9 secs
Computing kpt #: 136
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6120.8 secs
Computing kpt #: 137
total cpu time spent up to now is 6159.7 secs
Computing kpt #: 138
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6207.5 secs
Computing kpt #: 139
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6251.5 secs
Computing kpt #: 140
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6296.0 secs
Computing kpt #: 141
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6339.9 secs
Computing kpt #: 142
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6383.8 secs
Computing kpt #: 143
total cpu time spent up to now is 6421.7 secs
Computing kpt #: 144
total cpu time spent up to now is 6461.9 secs
Computing kpt #: 145
total cpu time spent up to now is 6509.3 secs
Computing kpt #: 146
total cpu time spent up to now is 6548.4 secs
Computing kpt #: 147
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6594.1 secs
Computing kpt #: 148
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6637.9 secs
Computing kpt #: 149
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 6684.7 secs
Computing kpt #: 150
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6729.8 secs
Computing kpt #: 151
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6776.3 secs
Computing kpt #: 152
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6821.2 secs
Computing kpt #: 153
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 6867.1 secs
Computing kpt #: 154
total cpu time spent up to now is 6908.1 secs
Computing kpt #: 155
total cpu time spent up to now is 6954.7 secs
Computing kpt #: 156
total cpu time spent up to now is 6999.8 secs
Computing kpt #: 157
total cpu time spent up to now is 7041.2 secs
Computing kpt #: 158
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 7087.6 secs
Computing kpt #: 159
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 7133.4 secs
Computing kpt #: 160
total cpu time spent up to now is 7178.2 secs
Computing kpt #: 161
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 7223.6 secs
Computing kpt #: 162
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 7268.7 secs
Computing kpt #: 163
total cpu time spent up to now is 7313.9 secs
Computing kpt #: 164
total cpu time spent up to now is 7355.2 secs
Computing kpt #: 165
total cpu time spent up to now is 7402.1 secs
Computing kpt #: 166
total cpu time spent up to now is 7444.3 secs
Computing kpt #: 167
total cpu time spent up to now is 7488.4 secs
Computing kpt #: 168
total cpu time spent up to now is 7529.8 secs
Computing kpt #: 169
total cpu time spent up to now is 7570.9 secs
Computing kpt #: 170
total cpu time spent up to now is 7614.7 secs
Computing kpt #: 171
total cpu time spent up to now is 7655.6 secs
Computing kpt #: 172
total cpu time spent up to now is 7696.1 secs
Computing kpt #: 173
total cpu time spent up to now is 7739.8 secs
Computing kpt #: 174
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 7785.7 secs
Computing kpt #: 175
total cpu time spent up to now is 7831.9 secs
Computing kpt #: 176
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 7878.7 secs
Computing kpt #: 177
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 7926.5 secs
Computing kpt #: 178
total cpu time spent up to now is 7972.4 secs
Computing kpt #: 179
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 8020.4 secs
Computing kpt #: 180
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 8069.0 secs
Computing kpt #: 181
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 8115.5 secs
Computing kpt #: 182
total cpu time spent up to now is 8160.7 secs
Computing kpt #: 183
total cpu time spent up to now is 8202.7 secs
Computing kpt #: 184
total cpu time spent up to now is 8249.3 secs
Computing kpt #: 185
total cpu time spent up to now is 8292.2 secs
Computing kpt #: 186
total cpu time spent up to now is 8338.9 secs
Computing kpt #: 187
total cpu time spent up to now is 8383.1 secs
Computing kpt #: 188
total cpu time spent up to now is 8429.8 secs
Computing kpt #: 189
total cpu time spent up to now is 8470.8 secs
Computing kpt #: 190
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 8518.1 secs
Computing kpt #: 191
total cpu time spent up to now is 8559.4 secs
Computing kpt #: 192
total cpu time spent up to now is 8602.8 secs
Computing kpt #: 193
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 8649.6 secs
Computing kpt #: 194
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 8695.1 secs
Computing kpt #: 195
total cpu time spent up to now is 8741.0 secs
Computing kpt #: 196
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 8786.8 secs
Computing kpt #: 197
total cpu time spent up to now is 8828.5 secs
Computing kpt #: 198
total cpu time spent up to now is 8869.0 secs
Computing kpt #: 199
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 8914.5 secs
Computing kpt #: 200
total cpu time spent up to now is 8955.5 secs
Computing kpt #: 201
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9001.3 secs
Computing kpt #: 202
total cpu time spent up to now is 9042.8 secs
Computing kpt #: 203
total cpu time spent up to now is 9088.8 secs
Computing kpt #: 204
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9136.4 secs
Computing kpt #: 205
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9181.3 secs
Computing kpt #: 206
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 9226.7 secs
Computing kpt #: 207
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9273.0 secs
Computing kpt #: 208
total cpu time spent up to now is 9318.5 secs
Computing kpt #: 209
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9364.7 secs
Computing kpt #: 210
total cpu time spent up to now is 9401.5 secs
Computing kpt #: 211
total cpu time spent up to now is 9447.9 secs
Computing kpt #: 212
total cpu time spent up to now is 9491.3 secs
Computing kpt #: 213
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9537.8 secs
Computing kpt #: 214
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9581.5 secs
Computing kpt #: 215
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9627.4 secs
Computing kpt #: 216
total cpu time spent up to now is 9671.1 secs
Computing kpt #: 217
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9717.0 secs
Computing kpt #: 218
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9763.6 secs
Computing kpt #: 219
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9809.7 secs
Computing kpt #: 220
total cpu time spent up to now is 9855.9 secs
Computing kpt #: 221
total cpu time spent up to now is 9900.3 secs
Computing kpt #: 222
total cpu time spent up to now is 9942.6 secs
Computing kpt #: 223
total cpu time spent up to now is 9985.5 secs
Computing kpt #: 224
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 10032.0 secs
Computing kpt #: 225
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 10078.8 secs
Computing kpt #: 226
total cpu time spent up to now is 10120.6 secs
Computing kpt #: 227
total cpu time spent up to now is 10159.5 secs
Computing kpt #: 228
total cpu time spent up to now is 10202.5 secs
Computing kpt #: 229
total cpu time spent up to now is 10244.2 secs
Computing kpt #: 230
total cpu time spent up to now is 10285.8 secs
Computing kpt #: 231
total cpu time spent up to now is 10324.9 secs
Computing kpt #: 232
total cpu time spent up to now is 10369.5 secs
Computing kpt #: 233
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 10416.8 secs
Computing kpt #: 234
total cpu time spent up to now is 10459.6 secs
Computing kpt #: 235
total cpu time spent up to now is 10503.7 secs
Computing kpt #: 236
total cpu time spent up to now is 10547.1 secs
Computing kpt #: 237
total cpu time spent up to now is 10586.9 secs
Computing kpt #: 238
total cpu time spent up to now is 10633.6 secs
Computing kpt #: 239
total cpu time spent up to now is 10677.3 secs
Computing kpt #: 240
total cpu time spent up to now is 10723.9 secs
Computing kpt #: 241
total cpu time spent up to now is 10768.3 secs
Computing kpt #: 242
total cpu time spent up to now is 10808.4 secs
Computing kpt #: 243
total cpu time spent up to now is 10850.7 secs
Computing kpt #: 244
total cpu time spent up to now is 10895.4 secs
Computing kpt #: 245
total cpu time spent up to now is 10939.5 secs
Computing kpt #: 246
total cpu time spent up to now is 10983.9 secs
Computing kpt #: 247
total cpu time spent up to now is 11023.8 secs
Computing kpt #: 248
total cpu time spent up to now is 11063.5 secs
Computing kpt #: 249
total cpu time spent up to now is 11103.5 secs
Computing kpt #: 250
total cpu time spent up to now is 11151.1 secs
Computing kpt #: 251
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11195.9 secs
Computing kpt #: 252
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11240.1 secs
Computing kpt #: 253
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11286.6 secs
Computing kpt #: 254
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11332.3 secs
Computing kpt #: 255
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11378.5 secs
Computing kpt #: 256
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11425.7 secs
Computing kpt #: 257
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11474.1 secs
Computing kpt #: 258
total cpu time spent up to now is 11515.1 secs
Computing kpt #: 259
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11561.5 secs
Computing kpt #: 260
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11607.4 secs
Computing kpt #: 261
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11651.7 secs
Computing kpt #: 262
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11697.9 secs
Computing kpt #: 263
total cpu time spent up to now is 11741.5 secs
Computing kpt #: 264
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11788.6 secs
Computing kpt #: 265
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 11837.8 secs
Computing kpt #: 266
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11883.5 secs
Computing kpt #: 267
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11931.8 secs
Computing kpt #: 268
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 11979.1 secs
Computing kpt #: 269
total cpu time spent up to now is 12026.7 secs
Computing kpt #: 270
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 12071.7 secs
Computing kpt #: 271
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 12115.7 secs
Computing kpt #: 272
total cpu time spent up to now is 12163.0 secs
Computing kpt #: 273
total cpu time spent up to now is 12210.2 secs
Computing kpt #: 274
total cpu time spent up to now is 12258.3 secs
Computing kpt #: 275
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 12307.0 secs
Computing kpt #: 276
total cpu time spent up to now is 12352.1 secs
Computing kpt #: 277
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 12398.3 secs
Computing kpt #: 278
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 12443.2 secs
Computing kpt #: 279
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 12490.1 secs
Computing kpt #: 280
total cpu time spent up to now is 12530.7 secs
Computing kpt #: 281
c_bands: 2 eigenvalues not converged
total cpu time spent up to now is 12577.0 secs
Computing kpt #: 282
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 12623.3 secs
ethr = 2.13E-12, avg # of iterations =105.3
total cpu time spent up to now is 12623.4 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 15353 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1104 -17.1061 -10.9234 -10.3690 -10.3690 -10.3690 -10.1971
-10.1971 -6.7772 -3.9490 -3.9490 -3.9490 -3.8992 -3.8992 -3.8992
-0.3906 -0.3906 -0.3906 0.0171 0.0171 0.4916 0.4916 0.4916
0.6891 1.6271 1.6271 1.6271 1.9716 1.9716 1.9716 2.1278
2.1278 2.1278 2.5206 2.5206 2.5206 2.8871 2.8871 5.7534
5.7534 5.7534 7.0520 8.2254 8.2254 8.3068 8.7297 9.0661
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0016 1.0016 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.0408 0.0000 ( 15293 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1103 -17.1062 -10.9165 -10.3801 -10.3663 -10.3663 -10.2002
-10.2002 -6.7688 -3.9463 -3.9463 -3.9427 -3.8989 -3.8989 -3.8956
-0.4785 -0.4344 -0.4344 0.0987 0.0987 0.4917 0.4978 0.4978
0.7880 1.6049 1.6138 1.6138 1.9652 1.9652 1.9836 2.1226
2.1319 2.1319 2.4834 2.4834 2.5055 2.7993 2.7993 5.6415
5.8770 5.8770 7.1621 8.2835 8.2835 8.3597 8.7875 9.1031
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 1.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.0816 0.0000 ( 15283 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1099 -17.1064 -10.8968 -10.4105 -10.3588 -10.3588 -10.2088
-10.2088 -6.7466 -3.9391 -3.9391 -3.9261 -3.8985 -3.8985 -3.8864
-0.6597 -0.5119 -0.5119 0.2880 0.2880 0.4928 0.5159 0.5159
0.9797 1.5642 1.5762 1.5762 1.9491 1.9491 2.0186 2.1180
2.1400 2.1400 2.3342 2.3342 2.4623 2.6361 2.6361 5.3752
6.1856 6.1856 7.4423 8.4423 8.4423 8.4951 8.9233 9.2330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.1225 0.0000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1094 -17.1069 -10.8688 -10.4516 -10.3480 -10.3480 -10.2209
-10.2209 -6.7192 -3.9290 -3.9290 -3.9044 -3.8993 -3.8993 -3.8759
-0.8335 -0.5771 -0.5771 0.4987 0.5063 0.5063 0.5695 0.5695
1.0868 1.5234 1.5234 1.5834 1.9141 1.9141 2.0168 2.0168
2.0742 2.1377 2.1999 2.1999 2.3967 2.5273 2.5273 5.0688
6.5567 6.5567 7.8118 8.6339 8.6620 8.6620 9.0940 9.3459
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.1633 0.0000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8416 -10.4892 -10.3376 -10.3376 -10.2324
-10.2324 -6.6970 -3.9182 -3.9182 -3.9024 -3.9024 -3.8844 -3.8696
-0.9515 -0.6179 -0.6179 0.5096 0.5493 0.5493 0.8288 0.8288
1.0711 1.4656 1.4656 1.6547 1.6547 1.6577 1.9407 1.9407
2.1457 2.1895 2.2220 2.2220 2.3172 2.4562 2.4562 4.8224
6.8642 6.8642 8.1862 8.6706 8.8929 8.8929 9.2715 9.3259
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774-0.2041 0.0000 ( 15310 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8297 -10.5052 -10.3329 -10.3329 -10.2374
-10.2374 -6.6884 -3.9095 -3.9095 -3.9083 -3.9083 -3.8722 -3.8718
-0.9930 -0.6317 -0.6317 0.5159 0.5585 0.5585 1.0287 1.0287
1.0488 1.3672 1.3672 1.5117 1.5117 1.6896 1.9350 1.9350
2.2141 2.2225 2.2383 2.2383 2.2458 2.4262 2.4262 4.7259
6.9867 6.9867 8.4124 8.6023 9.0365 9.0365 9.2464 9.2464
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577 0.0408-0.1000 ( 15293 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1103 -17.1062 -10.9165 -10.3801 -10.3663 -10.3663 -10.2002
-10.2002 -6.7688 -3.9463 -3.9463 -3.9427 -3.8989 -3.8989 -3.8956
-0.4785 -0.4344 -0.4344 0.0987 0.0987 0.4917 0.4978 0.4978
0.7880 1.6049 1.6138 1.6138 1.9652 1.9652 1.9836 2.1226
2.1319 2.1319 2.4834 2.4834 2.5055 2.7993 2.7993 5.6415
5.8770 5.8770 7.1621 8.2835 8.2835 8.3597 8.7875 9.1087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 1.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577 0.0816-0.1000 ( 15305 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1102 -17.1062 -10.9142 -10.3753 -10.3696 -10.3696 -10.2057
-10.1968 -6.7662 -3.9453 -3.9453 -3.9412 -3.8974 -3.8974 -3.8972
-0.5655 -0.3842 -0.3842 0.0168 0.1454 0.4821 0.5046 0.5046
0.8339 1.6036 1.6036 1.6120 1.9559 1.9772 1.9772 2.1263
2.1263 2.1331 2.4675 2.4675 2.5193 2.6552 2.8866 5.8020
5.8020 5.8269 7.1999 8.2917 8.3127 8.3798 8.8117 9.1020
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0016 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732 0.1225-0.1000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1100 -17.1064 -10.8991 -10.3976 -10.3674 -10.3609 -10.2167
-10.1997 -6.7491 -3.9396 -3.9395 -3.9285 -3.8980 -3.8957 -3.8898
-0.6801 -0.4438 -0.4246 0.1011 0.2780 0.4773 0.5187 0.5221
1.0040 1.5671 1.5718 1.5919 1.9343 1.9730 1.9965 2.1013
2.1279 2.1290 2.3343 2.3869 2.4967 2.5050 2.8078 5.5831
5.9618 6.1485 7.4222 8.4070 8.4453 8.4963 8.9257 9.1746
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2887 0.1633-0.1000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8742 -10.4349 -10.3601 -10.3485 -10.2303
-10.2082 -6.7241 -3.9307 -3.9299 -3.9091 -3.8988 -3.8952 -3.8797
-0.7952 -0.5432 -0.5030 0.2967 0.4685 0.5239 0.5349 0.5472
1.1237 1.5231 1.5372 1.5781 1.8465 1.9093 1.9664 2.0392
2.1223 2.1307 2.2373 2.2593 2.4351 2.4793 2.6575 5.2805
6.2819 6.5292 7.7582 8.5991 8.6448 8.6631 9.0605 9.3247
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4041 0.2041-0.1000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1089 -17.1072 -10.8466 -10.4739 -10.3493 -10.3384 -10.2412
-10.2202 -6.7007 -3.9209 -3.9184 -3.9009 -3.8974 -3.8894 -3.8718
-0.8973 -0.6001 -0.5706 0.4919 0.5176 0.5477 0.6061 0.7918
1.1140 1.4578 1.4707 1.5402 1.6363 1.8420 1.9473 1.9949
2.0991 2.1323 2.1928 2.2389 2.3489 2.5283 2.5401 5.0050
6.6404 6.8337 8.1343 8.7299 8.8618 8.8710 9.1806 9.3508
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6351-0.1633-0.1000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8289 -10.4980 -10.3384 -10.3369 -10.2428
-10.2318 -6.6879 -3.9121 -3.9076 -3.9054 -3.9030 -3.8753 -3.8709
-0.9552 -0.6145 -0.6087 0.5109 0.5497 0.5603 0.8651 0.9678
1.0403 1.2885 1.4118 1.5076 1.6162 1.6829 1.9360 1.9461
2.1458 2.1624 2.2141 2.2326 2.2622 2.4609 2.5904 4.8520
6.9120 6.9363 8.4470 8.6865 9.0265 9.0760 9.2443 9.3027
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5196-0.1225-0.1000 ( 15256 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1076 -10.8327 -10.4933 -10.3451 -10.3329 -10.2374
-10.2339 -6.6905 -3.9131 -3.9122 -3.9056 -3.8991 -3.8793 -3.8703
-0.9495 -0.6314 -0.5765 0.5064 0.5455 0.5560 0.7041 1.0282
1.0808 1.3648 1.4040 1.5243 1.6346 1.6723 1.9440 1.9483
2.1328 2.1502 2.2248 2.2394 2.2922 2.4207 2.5926 4.8877
6.7843 6.9835 8.3628 8.7169 8.9701 9.0435 9.2530 9.3082
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041-0.0816-0.1000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1071 -10.8552 -10.4631 -10.3568 -10.3369 -10.2328
-10.2206 -6.7076 -3.9232 -3.9228 -3.9020 -3.8959 -3.8946 -3.8741
-0.8799 -0.6203 -0.5091 0.3859 0.5085 0.5379 0.5578 0.8004
1.1167 1.4675 1.5294 1.6059 1.6773 1.8580 1.9612 2.0220
2.0807 2.1181 2.2323 2.2382 2.3683 2.4416 2.5783 5.0915
6.4573 6.8210 8.0102 8.7225 8.7690 8.8092 9.1287 9.3718
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887-0.0408-0.1000 ( 15263 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1097 -17.1066 -10.8830 -10.4242 -10.3665 -10.3472 -10.2213
-10.2086 -6.7326 -3.9340 -3.9331 -3.9161 -3.9004 -3.8936 -3.8832
-0.7599 -0.5809 -0.4217 0.1730 0.4921 0.5107 0.5343 0.5361
1.0782 1.5232 1.5636 1.5724 1.9164 1.9659 2.0181 2.0379
2.1148 2.1289 2.2137 2.3304 2.4417 2.5054 2.6387 5.3735
6.0907 6.5022 7.6355 8.5508 8.5630 8.5998 8.9887 9.3003
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732-0.0000-0.1000 ( 15297 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1101 -17.1063 -10.9053 -10.3931 -10.3701 -10.3583 -10.2090
-10.2013 -6.7560 -3.9423 -3.9416 -3.9336 -3.8998 -3.8956 -3.8918
-0.6121 -0.5152 -0.3775 0.0686 0.2853 0.4892 0.5030 0.5148
0.9217 1.5755 1.5848 1.6027 1.9425 1.9840 1.9848 2.1232
2.1253 2.1427 2.3657 2.4448 2.4896 2.6185 2.7656 5.6003
5.8489 6.1474 7.3278 8.3725 8.3780 8.4447 8.8682 9.1556
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155 0.0816-0.2000 ( 15283 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1099 -17.1064 -10.8968 -10.4105 -10.3588 -10.3588 -10.2088
-10.2088 -6.7466 -3.9391 -3.9391 -3.9261 -3.8985 -3.8985 -3.8864
-0.6597 -0.5119 -0.5119 0.2880 0.2880 0.4928 0.5159 0.5159
0.9797 1.5642 1.5762 1.5762 1.9491 1.9491 2.0186 2.1180
2.1400 2.1400 2.3342 2.3342 2.4623 2.6361 2.6361 5.3752
6.1856 6.1856 7.4423 8.4423 8.4423 8.4951 8.9233 9.2330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1225-0.2000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1100 -17.1064 -10.8991 -10.3976 -10.3674 -10.3609 -10.2167
-10.1997 -6.7491 -3.9396 -3.9395 -3.9285 -3.8980 -3.8957 -3.8898
-0.6801 -0.4438 -0.4246 0.1011 0.2780 0.4773 0.5187 0.5221
1.0040 1.5671 1.5718 1.5919 1.9343 1.9730 1.9965 2.1013
2.1279 2.1290 2.3343 2.3869 2.4967 2.5050 2.8078 5.5831
5.9618 6.1485 7.4222 8.4070 8.4453 8.4963 8.9257 9.1747
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.1633-0.2000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1098 -17.1065 -10.8895 -10.3892 -10.3710 -10.3710 -10.2310
-10.1962 -6.7391 -3.9356 -3.9356 -3.9207 -3.8926 -3.8926 -3.8918
-0.7359 -0.3664 -0.3664 0.0162 0.2316 0.4560 0.5376 0.5376
1.1323 1.5574 1.5574 1.5742 1.9157 1.9185 1.9808 1.9808
2.1215 2.1215 2.3304 2.3304 2.4292 2.5158 2.8853 5.9226
5.9226 5.9744 7.5731 8.4556 8.5561 8.5869 9.0460 9.1979
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0016 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.2041-0.2000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8701 -10.4140 -10.3691 -10.3597 -10.2480
-10.1990 -6.7205 -3.9285 -3.9278 -3.9056 -3.8936 -3.8906 -3.8835
-0.7701 -0.4260 -0.4078 0.1060 0.3511 0.4487 0.5554 0.5582
1.2146 1.5279 1.5297 1.5684 1.5928 1.8897 1.9713 1.9941
2.1113 2.1167 2.2363 2.2479 2.4921 2.5696 2.8143 5.6590
6.0904 6.3613 7.8446 8.5765 8.7373 8.7452 9.1706 9.3041
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.2449-0.2000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7004 -3.9203 -3.9167 -3.8950 -3.8912 -3.8894 -3.8756
-0.7971 -0.5227 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6686 2.7497 5.3728
6.3933 6.6942 8.1814 8.6982 8.9474 8.9525 9.1312 9.3782
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928-0.1225-0.2000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8268 -10.4774 -10.3506 -10.3472 -10.2590
-10.2194 -6.6864 -3.9128 -3.9045 -3.8980 -3.8955 -3.8775 -3.8725
-0.8442 -0.5635 -0.5409 0.4787 0.5423 0.5448 0.6235 0.7923
0.9157 1.2399 1.4616 1.4743 1.6718 1.7381 1.9312 1.9802
2.0551 2.0891 2.1754 2.2059 2.3104 2.5449 2.8755 5.1817
6.7179 6.8033 8.5229 8.7932 8.9561 9.1789 9.1797 9.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0013 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774-0.0816-0.2000 ( 15255 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6839 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5147 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8699 5.1597
6.6360 6.9454 8.6459 8.8485 8.9201 9.2229 9.3128 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0011 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619-0.0408-0.2000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8374 -10.4699 -10.3681 -10.3330 -10.2374
-10.2292 -6.6938 -3.9142 -3.9125 -3.9036 -3.8872 -3.8866 -3.8758
-0.8928 -0.6311 -0.3825 0.2048 0.5177 0.5480 0.5520 1.0275
1.1411 1.3617 1.4009 1.5441 1.6137 1.7276 1.9889 2.0022
2.0701 2.0731 2.2018 2.2373 2.3325 2.4077 2.7483 5.2868
6.3220 6.9784 8.3199 8.8835 8.9328 9.0767 9.1018 9.3484
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464-0.0000-0.2000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1069 -10.8610 -10.4447 -10.3722 -10.3367 -10.2329
-10.2159 -6.7124 -3.9251 -3.9231 -3.9018 -3.9017 -3.8866 -3.8809
-0.8484 -0.6211 -0.3379 0.0922 0.4982 0.5330 0.5503 0.7901
1.1494 1.4594 1.5593 1.5770 1.6838 1.8665 2.0040 2.0178
2.0883 2.0994 2.2368 2.2734 2.4003 2.4225 2.6305 5.4136
6.0739 6.8035 7.9502 8.7196 8.7829 8.7916 9.0350 9.4044
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.0408-0.2000 ( 15263 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1097 -17.1066 -10.8830 -10.4242 -10.3665 -10.3472 -10.2213
-10.2086 -6.7326 -3.9340 -3.9331 -3.9161 -3.9004 -3.8936 -3.8832
-0.7599 -0.5809 -0.4217 0.1730 0.4921 0.5107 0.5343 0.5361
1.0782 1.5232 1.5636 1.5724 1.9164 1.9659 2.0181 2.0379
2.1148 2.1289 2.2137 2.3304 2.4417 2.5054 2.6387 5.3735
6.0907 6.5022 7.6355 8.5508 8.5630 8.5998 8.9887 9.3015
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732 0.1225-0.3000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1094 -17.1069 -10.8688 -10.4516 -10.3480 -10.3480 -10.2209
-10.2209 -6.7192 -3.9290 -3.9290 -3.9044 -3.8993 -3.8993 -3.8759
-0.8335 -0.5771 -0.5771 0.4987 0.5063 0.5063 0.5695 0.5695
1.0868 1.5234 1.5234 1.5834 1.9141 1.9141 2.0168 2.0168
2.0742 2.1377 2.1999 2.1999 2.3967 2.5273 2.5273 5.0688
6.5567 6.5567 7.8118 8.6339 8.6620 8.6620 9.0940 9.3459
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577 0.1633-0.3000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8742 -10.4349 -10.3601 -10.3485 -10.2303
-10.2082 -6.7241 -3.9307 -3.9299 -3.9091 -3.8988 -3.8952 -3.8797
-0.7952 -0.5432 -0.5030 0.2967 0.4685 0.5239 0.5349 0.5472
1.1237 1.5231 1.5372 1.5781 1.8465 1.9093 1.9664 2.0392
2.1223 2.1307 2.2373 2.2593 2.4351 2.4793 2.6575 5.2805
6.2819 6.5292 7.7582 8.5991 8.6448 8.6631 9.0605 9.3247
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577 0.2041-0.3000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8701 -10.4140 -10.3691 -10.3597 -10.2480
-10.1990 -6.7205 -3.9285 -3.9278 -3.9056 -3.8936 -3.8906 -3.8835
-0.7701 -0.4260 -0.4078 0.1060 0.3511 0.4487 0.5554 0.5582
1.2146 1.5279 1.5297 1.5684 1.5928 1.8897 1.9713 1.9941
2.1113 2.1167 2.2363 2.2479 2.4921 2.5696 2.8143 5.6590
6.0904 6.3613 7.8446 8.5765 8.7373 8.7452 9.1706 9.3019
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732 0.2449-0.3000 ( 15304 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1093 -17.1069 -10.8576 -10.3990 -10.3729 -10.3729 -10.2703
-10.1954 -6.7098 -3.9236 -3.9236 -3.8948 -3.8867 -3.8867 -3.8853
-0.7259 -0.3421 -0.3421 0.0154 0.2559 0.4216 0.5739 0.5739
1.1891 1.3523 1.5306 1.5362 1.5362 1.8676 1.9615 1.9615
2.0846 2.0846 2.1908 2.1908 2.5115 2.7885 2.8838 6.0596
6.0596 6.1433 8.0262 8.5437 8.8663 8.8977 9.2451 9.3512
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0015 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2887 0.2858-0.3000 ( 15293 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8402 -10.4186 -10.3707 -10.3619 -10.2880
-10.1982 -6.6960 -3.9175 -3.9159 -3.8874 -3.8854 -3.8825 -3.8791
-0.6636 -0.4016 -0.3896 0.1124 0.3717 0.4190 0.5836 0.5875
0.8723 1.3160 1.4939 1.5347 1.5840 1.8382 1.9259 1.9486
2.0357 2.0390 2.1681 2.1694 2.4878 2.8170 3.0148 5.8236
6.2087 6.4884 8.2054 8.5183 9.0439 9.0866 9.2641 9.4702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 1.0174 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.7506-0.0816-0.3000 ( 15282 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1074 -10.8240 -10.4458 -10.3630 -10.3597 -10.2856
-10.2067 -6.6845 -3.9119 -3.9053 -3.8888 -3.8879 -3.8756 -3.8740
-0.6683 -0.4810 -0.4334 0.3277 0.4293 0.4781 0.5928 0.6118
0.6707 1.2846 1.4531 1.5277 1.6561 1.7592 1.8814 1.9502
2.0035 2.0382 2.1588 2.1804 2.4138 2.6729 3.1589 5.6174
6.4769 6.6365 8.3125 8.6927 9.1984 9.2795 9.2880 9.5893
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0752 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6351-0.0408-0.3000 ( 15259 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1078 -10.8164 -10.4651 -10.3688 -10.3514 -10.2662
-10.2190 -6.6796 -3.9077 -3.8944 -3.8938 -3.8929 -3.8761 -3.8721
-0.7714 -0.5589 -0.3332 0.2282 0.4702 0.5728 0.5742 0.6126
0.9377 1.2987 1.4229 1.5161 1.6198 1.6786 1.9016 1.9738
1.9907 2.0756 2.1533 2.2177 2.2888 2.5459 3.1477 5.5253
6.4964 6.7622 8.5622 8.9030 9.0269 9.3547 9.4605 9.5009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0709 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5196-0.0000-0.3000 ( 15245 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8219 -10.4720 -10.3734 -10.3394 -10.2452
-10.2312 -6.6831 -3.9052 -3.9038 -3.9013 -3.8845 -3.8802 -3.8761
-0.8560 -0.6101 -0.2751 0.0962 0.5152 0.5413 0.5689 0.9026
1.1122 1.3480 1.3934 1.5042 1.5500 1.6564 1.9906 1.9911
1.9998 2.0864 2.1590 2.2109 2.2751 2.4579 2.9826 5.4666
6.3106 6.9568 8.6812 8.8508 9.0360 9.1851 9.3393 9.4191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0104 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041 0.0408-0.3000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8374 -10.4699 -10.3681 -10.3330 -10.2374
-10.2292 -6.6938 -3.9142 -3.9125 -3.9036 -3.8872 -3.8866 -3.8758
-0.8928 -0.6311 -0.3825 0.2048 0.5177 0.5480 0.5520 1.0275
1.1411 1.3617 1.4009 1.5441 1.6137 1.7276 1.9889 2.0022
2.0701 2.0731 2.2018 2.2373 2.3325 2.4077 2.7483 5.2868
6.3220 6.9784 8.3199 8.8835 8.9328 9.0767 9.1018 9.3484
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887 0.0816-0.3000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1071 -10.8552 -10.4631 -10.3568 -10.3369 -10.2328
-10.2206 -6.7076 -3.9232 -3.9228 -3.9020 -3.8959 -3.8946 -3.8741
-0.8799 -0.6203 -0.5091 0.3859 0.5085 0.5379 0.5578 0.8004
1.1167 1.4675 1.5294 1.6059 1.6773 1.8580 1.9612 2.0220
2.0807 2.1181 2.2323 2.2382 2.3683 2.4416 2.5783 5.0915
6.4573 6.8210 8.0102 8.7225 8.7690 8.8092 9.1287 9.3718
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.1633-0.4000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8416 -10.4892 -10.3376 -10.3376 -10.2324
-10.2324 -6.6970 -3.9182 -3.9182 -3.9024 -3.9024 -3.8844 -3.8696
-0.9515 -0.6179 -0.6179 0.5096 0.5493 0.5493 0.8288 0.8288
1.0711 1.4656 1.4656 1.6547 1.6547 1.6577 1.9407 1.9407
2.1457 2.1895 2.2220 2.2220 2.3172 2.4562 2.4562 4.8224
6.8642 6.8642 8.1862 8.6706 8.8929 8.8929 9.2715 9.3259
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155 0.2041-0.4000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1089 -17.1072 -10.8466 -10.4739 -10.3493 -10.3384 -10.2412
-10.2202 -6.7007 -3.9209 -3.9184 -3.9009 -3.8974 -3.8894 -3.8718
-0.8973 -0.6001 -0.5706 0.4919 0.5176 0.5477 0.6061 0.7918
1.1140 1.4578 1.4707 1.5402 1.6363 1.8420 1.9473 1.9949
2.0991 2.1323 2.1928 2.2389 2.3489 2.5283 2.5401 5.0050
6.6404 6.8337 8.1343 8.7299 8.8618 8.8710 9.1806 9.3508
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2449-0.4000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7004 -3.9203 -3.9167 -3.8950 -3.8912 -3.8894 -3.8756
-0.7971 -0.5227 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6686 2.7497 5.3728
6.3933 6.6942 8.1814 8.6982 8.9474 8.9525 9.1312 9.3782
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.2858-0.4000 ( 15293 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8402 -10.4186 -10.3707 -10.3619 -10.2880
-10.1982 -6.6960 -3.9175 -3.9159 -3.8874 -3.8854 -3.8825 -3.8791
-0.6636 -0.4016 -0.3896 0.1124 0.3717 0.4190 0.5836 0.5875
0.8723 1.3160 1.4939 1.5347 1.5840 1.8382 1.9259 1.9486
2.0357 2.0390 2.1681 2.1694 2.4878 2.8170 3.0148 5.8236
6.2087 6.4884 8.2054 8.5183 9.0439 9.0866 9.2641 9.4702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 1.0174 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.3266-0.4000 ( 15280 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1088 -17.1071 -10.8310 -10.3926 -10.3743 -10.3743 -10.3168
-10.1948 -6.6893 -3.9139 -3.9139 -3.8819 -3.8819 -3.8802 -3.8735
-0.5080 -0.3202 -0.3202 0.0148 0.2439 0.3921 0.5655 0.5968
0.5968 1.3399 1.4977 1.5794 1.5794 1.8299 1.8568 1.8568
2.0090 2.0090 2.1625 2.1625 2.5080 2.8825 3.2461 6.1614
6.1614 6.3589 7.9742 8.5764 9.1749 9.2255 9.3747 9.5300
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0015 1.0674 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8083-0.0408-0.4000 ( 15288 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1073 -10.8216 -10.4072 -10.3718 -10.3697 -10.3204
-10.1978 -6.6829 -3.9107 -3.9086 -3.8822 -3.8816 -3.8784 -3.8680
-0.4491 -0.3775 -0.3002 0.1174 0.2088 0.3934 0.4350 0.6000
0.6001 1.3242 1.4697 1.6108 1.6513 1.7429 1.7861 1.8655
1.9947 2.0069 2.1590 2.1656 2.4852 2.8177 3.3708 6.0336
6.2768 6.5180 7.8727 8.7316 9.3075 9.3514 9.4732 9.6330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.8067 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928-0.0000-0.4000 ( 15290 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1075 -10.8158 -10.4365 -10.3734 -10.3635 -10.2938
-10.2065 -6.6792 -3.9086 -3.9008 -3.8866 -3.8845 -3.8775 -3.8682
-0.6121 -0.4769 -0.2070 0.0823 0.3353 0.4230 0.5899 0.5948
0.6694 1.3112 1.4254 1.6101 1.6476 1.6933 1.8024 1.9220
1.9857 2.0328 2.1534 2.1830 2.4110 2.6738 3.3356 5.8422
6.4717 6.5072 8.1417 8.8709 9.2843 9.4575 9.4634 9.7112
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774 0.0408-0.4000 ( 15259 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1078 -10.8164 -10.4651 -10.3688 -10.3514 -10.2662
-10.2190 -6.6796 -3.9077 -3.8944 -3.8938 -3.8929 -3.8761 -3.8721
-0.7714 -0.5589 -0.3332 0.2282 0.4702 0.5728 0.5742 0.6126
0.9377 1.2987 1.4229 1.5161 1.6198 1.6786 1.9016 1.9738
1.9907 2.0756 2.1533 2.2177 2.2888 2.5459 3.1477 5.5253
6.4964 6.7622 8.5622 8.9030 9.0269 9.3547 9.4605 9.5009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0709 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619 0.0816-0.4000 ( 15255 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6839 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5147 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8699 5.1597
6.6360 6.9454 8.6459 8.8485 8.9201 9.2229 9.3128 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0011 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464 0.1225-0.4000 ( 15256 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1076 -10.8327 -10.4933 -10.3451 -10.3329 -10.2374
-10.2339 -6.6905 -3.9131 -3.9122 -3.9056 -3.8991 -3.8793 -3.8703
-0.9495 -0.6314 -0.5765 0.5064 0.5455 0.5560 0.7041 1.0282
1.0808 1.3648 1.4040 1.5243 1.6346 1.6723 1.9440 1.9483
2.1328 2.1502 2.2248 2.2394 2.2922 2.4207 2.5926 4.8877
6.7843 6.9835 8.3628 8.7169 8.9701 9.0435 9.2530 9.3081
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2887-0.2041 0.5000 ( 15310 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8297 -10.5052 -10.3329 -10.3329 -10.2374
-10.2374 -6.6884 -3.9095 -3.9095 -3.9083 -3.9083 -3.8722 -3.8718
-0.9930 -0.6317 -0.6317 0.5159 0.5585 0.5585 1.0287 1.0287
1.0488 1.3672 1.3672 1.5117 1.5117 1.6896 1.9350 1.9350
2.2141 2.2225 2.2383 2.2383 2.2458 2.4262 2.4262 4.7259
6.9867 6.9867 8.4124 8.6023 9.0365 9.0365 9.2464 9.2464
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4041-0.1633 0.5000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8289 -10.4980 -10.3384 -10.3369 -10.2428
-10.2318 -6.6879 -3.9121 -3.9076 -3.9054 -3.9030 -3.8753 -3.8709
-0.9552 -0.6145 -0.6087 0.5109 0.5497 0.5603 0.8651 0.9678
1.0403 1.2885 1.4118 1.5076 1.6162 1.6829 1.9360 1.9461
2.1458 2.1624 2.2141 2.2326 2.2622 2.4609 2.5904 4.8520
6.9120 6.9363 8.4470 8.6865 9.0265 9.0760 9.2443 9.3027
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5196-0.1225 0.5000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8268 -10.4774 -10.3506 -10.3472 -10.2590
-10.2194 -6.6864 -3.9128 -3.9045 -3.8980 -3.8955 -3.8775 -3.8725
-0.8442 -0.5635 -0.5409 0.4787 0.5423 0.5448 0.6235 0.7923
0.9157 1.2399 1.4616 1.4743 1.6718 1.7381 1.9312 1.9802
2.0551 2.0891 2.1754 2.2059 2.3104 2.5449 2.8755 5.1817
6.7179 6.8033 8.5229 8.7932 8.9561 9.1789 9.1797 9.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0013 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.6351-0.0816 0.5000 ( 15282 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1074 -10.8240 -10.4458 -10.3630 -10.3597 -10.2856
-10.2067 -6.6845 -3.9119 -3.9053 -3.8888 -3.8879 -3.8756 -3.8740
-0.6683 -0.4810 -0.4334 0.3277 0.4293 0.4781 0.5928 0.6118
0.6707 1.2846 1.4531 1.5277 1.6561 1.7592 1.8814 1.9502
2.0035 2.0382 2.1588 2.1804 2.4138 2.6729 3.1589 5.6174
6.4769 6.6365 8.3125 8.6927 9.1984 9.2795 9.2880 9.5893
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0752 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.7506-0.0408 0.5000 ( 15288 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1073 -10.8216 -10.4072 -10.3718 -10.3697 -10.3204
-10.1978 -6.6829 -3.9107 -3.9086 -3.8822 -3.8816 -3.8784 -3.8680
-0.4491 -0.3775 -0.3002 0.1174 0.2088 0.3934 0.4350 0.6000
0.6001 1.3242 1.4697 1.6108 1.6513 1.7429 1.7861 1.8655
1.9947 2.0069 2.1590 2.1656 2.4852 2.8177 3.3708 6.0336
6.2768 6.5180 7.8727 8.7316 9.3075 9.3514 9.4732 9.6330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.8067 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887-0.4082 0.5000 ( 15284 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8206 -10.3749 -10.3749 -10.3731 -10.3517
-10.1946 -6.6823 -3.9101 -3.9101 -3.8801 -3.8801 -3.8783 -3.8653
-0.3113 -0.3113 -0.1749 -0.0062 0.0145 0.3235 0.3803 0.6033
0.6033 1.3360 1.4857 1.6943 1.6943 1.6976 1.6976 1.8157
1.9947 1.9947 2.1608 2.1608 2.5067 2.8820 3.4507 6.1982
6.1982 6.5260 7.6382 8.7407 9.3494 9.3695 9.5222 9.6304
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0015 0.5142 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155 0.0816 0.0000 ( 15305 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1102 -17.1062 -10.9142 -10.3753 -10.3696 -10.3696 -10.2057
-10.1968 -6.7662 -3.9453 -3.9453 -3.9412 -3.8974 -3.8974 -3.8972
-0.5655 -0.3842 -0.3842 0.0168 0.1454 0.4821 0.5046 0.5046
0.8339 1.6036 1.6036 1.6120 1.9559 1.9772 1.9772 2.1263
2.1263 2.1331 2.4675 2.4675 2.5193 2.6552 2.8866 5.8020
5.8020 5.8269 7.1999 8.2917 8.3127 8.3798 8.8117 9.1163
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0016 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1225 0.0000 ( 15293 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1103 -17.1062 -10.9165 -10.3801 -10.3663 -10.3663 -10.2002
-10.2002 -6.7688 -3.9463 -3.9463 -3.9427 -3.8989 -3.8989 -3.8956
-0.4785 -0.4344 -0.4344 0.0987 0.0987 0.4917 0.4978 0.4978
0.7880 1.6049 1.6138 1.6138 1.9652 1.9652 1.9836 2.1226
2.1319 2.1319 2.4834 2.4834 2.5055 2.7993 2.7993 5.6415
5.8770 5.8770 7.1621 8.2835 8.2835 8.3597 8.7875 9.1045
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 1.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.1633 0.0000 ( 15297 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1101 -17.1063 -10.9053 -10.3931 -10.3701 -10.3583 -10.2090
-10.2013 -6.7560 -3.9423 -3.9416 -3.9336 -3.8998 -3.8956 -3.8918
-0.6121 -0.5152 -0.3775 0.0686 0.2853 0.4892 0.5030 0.5148
0.9217 1.5755 1.5848 1.6027 1.9425 1.9840 1.9848 2.1232
2.1253 2.1427 2.3657 2.4448 2.4896 2.6185 2.7656 5.6003
5.8489 6.1474 7.3278 8.3725 8.3780 8.4447 8.8682 9.1562
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.2041 0.0000 ( 15263 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1097 -17.1066 -10.8830 -10.4242 -10.3665 -10.3472 -10.2213
-10.2086 -6.7326 -3.9340 -3.9331 -3.9161 -3.9004 -3.8936 -3.8832
-0.7599 -0.5809 -0.4217 0.1730 0.4921 0.5107 0.5343 0.5361
1.0782 1.5232 1.5636 1.5724 1.9164 1.9659 2.0181 2.0379
2.1148 2.1289 2.2137 2.3304 2.4417 2.5054 2.6387 5.3735
6.0907 6.5022 7.6355 8.5508 8.5630 8.5998 8.9887 9.2994
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.2449 0.0000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1071 -10.8552 -10.4631 -10.3568 -10.3369 -10.2328
-10.2206 -6.7076 -3.9232 -3.9228 -3.9020 -3.8959 -3.8946 -3.8741
-0.8799 -0.6203 -0.5091 0.3859 0.5085 0.5379 0.5578 0.8004
1.1167 1.4675 1.5294 1.6059 1.6773 1.8580 1.9612 2.0220
2.0807 2.1181 2.2323 2.2382 2.3683 2.4416 2.5783 5.0915
6.4573 6.8210 8.0102 8.7225 8.7690 8.8092 9.1287 9.3719
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928-0.1225 0.0000 ( 15256 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1076 -10.8327 -10.4933 -10.3451 -10.3329 -10.2374
-10.2339 -6.6905 -3.9131 -3.9122 -3.9056 -3.8991 -3.8793 -3.8703
-0.9495 -0.6314 -0.5765 0.5064 0.5455 0.5560 0.7041 1.0282
1.0808 1.3648 1.4040 1.5243 1.6346 1.6723 1.9440 1.9483
2.1328 2.1502 2.2248 2.2394 2.2922 2.4207 2.5926 4.8877
6.7843 6.9835 8.3628 8.7169 8.9701 9.0435 9.2530 9.3082
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774-0.0816 0.0000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8289 -10.4980 -10.3384 -10.3369 -10.2428
-10.2318 -6.6879 -3.9121 -3.9076 -3.9054 -3.9030 -3.8753 -3.8709
-0.9552 -0.6145 -0.6087 0.5109 0.5497 0.5603 0.8651 0.9678
1.0403 1.2885 1.4118 1.5076 1.6162 1.6829 1.9360 1.9461
2.1458 2.1624 2.2141 2.2326 2.2622 2.4609 2.5904 4.8520
6.9120 6.9363 8.4470 8.6865 9.0265 9.0760 9.2443 9.3027
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619-0.0408 0.0000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1089 -17.1072 -10.8466 -10.4739 -10.3493 -10.3384 -10.2412
-10.2201 -6.7007 -3.9209 -3.9184 -3.9009 -3.8974 -3.8894 -3.8718
-0.8973 -0.6001 -0.5706 0.4919 0.5176 0.5477 0.6061 0.7918
1.1140 1.4578 1.4707 1.5402 1.6363 1.8420 1.9473 1.9949
2.0991 2.1323 2.1928 2.2389 2.3489 2.5283 2.5401 5.0050
6.6404 6.8337 8.1343 8.7299 8.8618 8.8710 9.1806 9.3508
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464-0.0000 0.0000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8742 -10.4349 -10.3601 -10.3485 -10.2303
-10.2082 -6.7241 -3.9307 -3.9299 -3.9091 -3.8988 -3.8952 -3.8797
-0.7952 -0.5432 -0.5030 0.2967 0.4685 0.5239 0.5349 0.5472
1.1237 1.5231 1.5372 1.5781 1.8465 1.9093 1.9663 2.0392
2.1223 2.1307 2.2373 2.2593 2.4351 2.4793 2.6575 5.2805
6.2819 6.5292 7.7582 8.5991 8.6448 8.6631 9.0605 9.3247
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.0408 0.0000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1100 -17.1064 -10.8991 -10.3976 -10.3674 -10.3609 -10.2167
-10.1997 -6.7491 -3.9396 -3.9395 -3.9285 -3.8980 -3.8957 -3.8898
-0.6801 -0.4438 -0.4246 0.1011 0.2780 0.4773 0.5187 0.5221
1.0040 1.5671 1.5718 1.5919 1.9343 1.9730 1.9965 2.1013
2.1279 2.1290 2.3343 2.3869 2.4967 2.5050 2.8078 5.5831
5.9618 6.1485 7.4222 8.4070 8.4453 8.4963 8.9257 9.1754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732 0.1225-0.1000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1100 -17.1064 -10.8991 -10.3976 -10.3674 -10.3609 -10.2167
-10.1997 -6.7491 -3.9396 -3.9395 -3.9285 -3.8980 -3.8957 -3.8898
-0.6801 -0.4438 -0.4246 0.1011 0.2780 0.4773 0.5187 0.5221
1.0040 1.5671 1.5718 1.5919 1.9343 1.9730 1.9965 2.1013
2.1279 2.1290 2.3343 2.3869 2.4967 2.5050 2.8078 5.5831
5.9618 6.1485 7.4222 8.4070 8.4453 8.4963 8.9257 9.1746
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577 0.1633-0.1000 ( 15297 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1101 -17.1063 -10.9053 -10.3931 -10.3701 -10.3583 -10.2090
-10.2013 -6.7560 -3.9423 -3.9416 -3.9336 -3.8998 -3.8956 -3.8918
-0.6121 -0.5152 -0.3775 0.0686 0.2853 0.4892 0.5030 0.5148
0.9217 1.5755 1.5848 1.6027 1.9425 1.9840 1.9848 2.1232
2.1253 2.1427 2.3657 2.4448 2.4896 2.6185 2.7656 5.6003
5.8489 6.1474 7.3278 8.3725 8.3780 8.4447 8.8682 9.1556
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577 0.2041-0.1000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1100 -17.1064 -10.8991 -10.3976 -10.3674 -10.3609 -10.2167
-10.1997 -6.7491 -3.9396 -3.9395 -3.9285 -3.8980 -3.8957 -3.8898
-0.6801 -0.4438 -0.4246 0.1011 0.2780 0.4773 0.5187 0.5221
1.0040 1.5671 1.5718 1.5919 1.9343 1.9730 1.9965 2.1013
2.1279 2.1290 2.3343 2.3869 2.4967 2.5050 2.8078 5.5831
5.9618 6.1485 7.4222 8.4070 8.4453 8.4963 8.9257 9.1748
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732 0.2449-0.1000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1096 -17.1066 -10.8816 -10.4149 -10.3714 -10.3516 -10.2305
-10.2024 -6.7312 -3.9331 -3.9321 -3.9151 -3.8984 -3.8910 -3.8855
-0.7636 -0.5287 -0.3589 0.0778 0.4430 0.4707 0.5336 0.5444
1.1335 1.5218 1.5596 1.5747 1.8776 1.9104 1.9902 1.9954
2.1155 2.1324 2.2608 2.3223 2.4622 2.4760 2.7467 5.5693
5.9658 6.4340 7.6706 8.5376 8.6018 8.6388 9.0288 9.2684
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2887 0.2858-0.1000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.7506-0.0816-0.1000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6351-0.0408-0.1000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8237 -10.4900 -10.3481 -10.3419 -10.2461
-10.2310 -6.6843 -3.9072 -3.9066 -3.8999 -3.8996 -3.8737 -3.8735
-0.9042 -0.5973 -0.5469 0.5057 0.5291 0.5645 0.7316 0.7616
1.0905 1.3277 1.3624 1.5524 1.5577 1.6891 1.9364 1.9639
2.0735 2.1344 2.1728 2.2377 2.2722 2.4404 2.8217 5.0529
6.7842 6.9029 8.6226 8.7835 8.9577 9.2418 9.2435 9.3009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5196-0.0000-0.1000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041 0.0408-0.1000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887 0.0816-0.1000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1096 -17.1066 -10.8816 -10.4149 -10.3714 -10.3516 -10.2305
-10.2024 -6.7312 -3.9331 -3.9321 -3.9151 -3.8984 -3.8910 -3.8855
-0.7636 -0.5287 -0.3589 0.0778 0.4430 0.4707 0.5336 0.5444
1.1335 1.5218 1.5596 1.5747 1.8776 1.9104 1.9902 1.9954
2.1155 2.1324 2.2608 2.3223 2.4622 2.4760 2.7467 5.5693
5.9658 6.4340 7.6706 8.5376 8.6018 8.6388 9.0288 9.2704
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.1633-0.2000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8742 -10.4349 -10.3601 -10.3485 -10.2303
-10.2082 -6.7241 -3.9307 -3.9299 -3.9091 -3.8988 -3.8952 -3.8797
-0.7952 -0.5432 -0.5030 0.2967 0.4685 0.5239 0.5349 0.5472
1.1237 1.5231 1.5372 1.5781 1.8465 1.9093 1.9663 2.0392
2.1223 2.1307 2.2373 2.2593 2.4351 2.4793 2.6575 5.2805
6.2819 6.5292 7.7582 8.5991 8.6448 8.6631 9.0605 9.3247
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155 0.2041-0.2000 ( 15263 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1097 -17.1066 -10.8830 -10.4242 -10.3665 -10.3472 -10.2213
-10.2086 -6.7326 -3.9340 -3.9331 -3.9161 -3.9004 -3.8936 -3.8832
-0.7599 -0.5809 -0.4217 0.1730 0.4921 0.5107 0.5343 0.5361
1.0782 1.5232 1.5636 1.5724 1.9164 1.9659 2.0181 2.0379
2.1148 2.1289 2.2137 2.3304 2.4417 2.5054 2.6387 5.3735
6.0907 6.5022 7.6355 8.5508 8.5630 8.5998 8.9887 9.3007
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2449-0.2000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1096 -17.1066 -10.8816 -10.4149 -10.3714 -10.3516 -10.2305
-10.2024 -6.7312 -3.9331 -3.9321 -3.9151 -3.8984 -3.8910 -3.8855
-0.7636 -0.5287 -0.3589 0.0778 0.4430 0.4707 0.5336 0.5444
1.1335 1.5218 1.5596 1.5747 1.8776 1.9104 1.9902 1.9954
2.1155 2.1324 2.2608 2.3223 2.4622 2.4760 2.7467 5.5693
5.9658 6.4340 7.6706 8.5376 8.6018 8.6388 9.0288 9.2683
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.2858-0.2000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8701 -10.4140 -10.3691 -10.3597 -10.2480
-10.1990 -6.7205 -3.9285 -3.9278 -3.9056 -3.8936 -3.8906 -3.8835
-0.7701 -0.4260 -0.4078 0.1060 0.3511 0.4487 0.5554 0.5582
1.2146 1.5279 1.5297 1.5684 1.5928 1.8897 1.9713 1.9941
2.1113 2.1167 2.2363 2.2479 2.4921 2.5696 2.8143 5.6590
6.0904 6.3613 7.8446 8.5765 8.7373 8.7452 9.1706 9.3013
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.3266-0.2000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1070 -10.8515 -10.4282 -10.3729 -10.3514 -10.2647
-10.2017 -6.7046 -3.9210 -3.9204 -3.8938 -3.8924 -3.8852 -3.8808
-0.7607 -0.5122 -0.3334 0.0800 0.4413 0.4986 0.5720 0.5794
1.1551 1.3263 1.4788 1.5547 1.5682 1.8591 1.9722 1.9839
2.0768 2.0855 2.1883 2.1885 2.4707 2.7049 2.8195 5.6759
6.0990 6.5992 8.1111 8.6306 8.9043 8.9418 9.2557 9.2795
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8083-0.0408-0.2000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928-0.0000-0.2000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774 0.0408-0.2000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619 0.0816-0.2000 ( 15278 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8366 -10.4602 -10.3732 -10.3372 -10.2501
-10.2191 -6.6932 -3.9138 -3.9119 -3.9011 -3.8865 -3.8811 -3.8802
-0.8529 -0.6096 -0.3091 0.0945 0.4914 0.5487 0.5675 0.9502
1.0933 1.2888 1.4068 1.5515 1.6037 1.7750 1.9919 2.0333
2.0355 2.0531 2.1793 2.2269 2.3689 2.4391 2.8484 5.4640
6.1976 6.9232 8.3487 8.8388 8.9964 9.1178 9.1239 9.2993
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0007 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464 0.1225-0.2000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887 0.2041-0.3000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1089 -17.1072 -10.8466 -10.4739 -10.3493 -10.3384 -10.2412
-10.2201 -6.7007 -3.9209 -3.9184 -3.9009 -3.8974 -3.8894 -3.8718
-0.8973 -0.6001 -0.5706 0.4919 0.5176 0.5477 0.6061 0.7918
1.1140 1.4578 1.4707 1.5402 1.6363 1.8420 1.9473 1.9949
2.0991 2.1323 2.1928 2.2389 2.3489 2.5283 2.5401 5.0050
6.6404 6.8337 8.1343 8.7299 8.8618 8.8710 9.1806 9.3508
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732 0.2449-0.3000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1071 -10.8552 -10.4631 -10.3568 -10.3369 -10.2328
-10.2206 -6.7076 -3.9232 -3.9228 -3.9020 -3.8959 -3.8946 -3.8741
-0.8799 -0.6203 -0.5091 0.3859 0.5085 0.5379 0.5578 0.8004
1.1167 1.4675 1.5294 1.6059 1.6773 1.8580 1.9612 2.0220
2.0807 2.1181 2.2323 2.2382 2.3683 2.4416 2.5783 5.0915
6.4573 6.8210 8.0102 8.7225 8.7690 8.8092 9.1287 9.3718
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577 0.2858-0.3000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577 0.3266-0.3000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1070 -10.8515 -10.4282 -10.3729 -10.3514 -10.2647
-10.2017 -6.7046 -3.9210 -3.9204 -3.8938 -3.8924 -3.8852 -3.8808
-0.7607 -0.5122 -0.3334 0.0800 0.4413 0.4986 0.5720 0.5794
1.1551 1.3263 1.4788 1.5547 1.5682 1.8591 1.9722 1.9839
2.0768 2.0855 2.1883 2.1885 2.4707 2.7049 2.8195 5.6759
6.0990 6.5992 8.1111 8.6306 8.9043 8.9418 9.2557 9.2795
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732 0.3674-0.3000 ( 15293 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8402 -10.4186 -10.3707 -10.3619 -10.2880
-10.1982 -6.6960 -3.9175 -3.9159 -3.8874 -3.8854 -3.8825 -3.8791
-0.6636 -0.4016 -0.3896 0.1124 0.3717 0.4190 0.5836 0.5875
0.8723 1.3160 1.4939 1.5347 1.5840 1.8382 1.9259 1.9486
2.0357 2.0390 2.1681 2.1694 2.4878 2.8170 3.0148 5.8236
6.2087 6.4884 8.2054 8.5183 9.0439 9.0866 9.2641 9.4702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 1.0174 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8660-0.0000-0.3000 ( 15292 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8269 -10.4245 -10.3742 -10.3602 -10.2977
-10.2011 -6.6865 -3.9111 -3.9108 -3.8877 -3.8805 -3.8795 -3.8739
-0.6066 -0.4440 -0.3105 0.0780 0.4158 0.4691 0.5844 0.5965
0.6117 1.3090 1.4565 1.5884 1.5995 1.7838 1.8618 1.9277
2.0096 2.0162 2.1607 2.1712 2.4670 2.7431 3.2201 5.8992
6.1980 6.6090 8.1557 8.6457 9.2073 9.2617 9.3864 9.5805
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0805 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.7506 0.0408-0.3000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6351 0.0816-0.3000 ( 15237 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8143 -10.4591 -10.3736 -10.3574 -10.2630
-10.2209 -6.6782 -3.9046 -3.8946 -3.8927 -3.8919 -3.8761 -3.8720
-0.7762 -0.4959 -0.2437 0.0892 0.4338 0.5094 0.5475 0.5943
1.0628 1.3231 1.3944 1.5232 1.5879 1.6871 1.8521 1.9909
1.9920 2.0704 2.1532 2.2393 2.2812 2.4797 3.2385 5.6888
6.3944 6.6906 8.5509 9.0307 9.0646 9.4075 9.4480 9.5842
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0724 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5196 0.1225-0.3000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041 0.1633-0.3000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309-0.1633 0.6000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8289 -10.4980 -10.3384 -10.3369 -10.2428
-10.2318 -6.6879 -3.9121 -3.9076 -3.9054 -3.9030 -3.8753 -3.8709
-0.9552 -0.6145 -0.6087 0.5109 0.5497 0.5603 0.8651 0.9678
1.0403 1.2885 1.4118 1.5076 1.6162 1.6829 1.9360 1.9461
2.1458 2.1624 2.2141 2.2326 2.2622 2.4609 2.5904 4.8520
6.9120 6.9363 8.4470 8.6865 9.0265 9.0760 9.2443 9.3027
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464-0.1225 0.6000 ( 15256 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1076 -10.8327 -10.4933 -10.3451 -10.3329 -10.2374
-10.2339 -6.6905 -3.9131 -3.9122 -3.9056 -3.8991 -3.8793 -3.8703
-0.9495 -0.6314 -0.5765 0.5064 0.5455 0.5560 0.7041 1.0282
1.0808 1.3648 1.4040 1.5243 1.6346 1.6723 1.9440 1.9483
2.1328 2.1502 2.2248 2.2394 2.2922 2.4207 2.5926 4.8877
6.7843 6.9835 8.3628 8.7169 8.9701 9.0435 9.2530 9.3082
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619-0.0816 0.6000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5774-0.0408 0.6000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.6928 0.0000 0.6000 ( 15292 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8269 -10.4245 -10.3742 -10.3602 -10.2977
-10.2011 -6.6865 -3.9111 -3.9108 -3.8877 -3.8805 -3.8795 -3.8739
-0.6066 -0.4440 -0.3105 0.0780 0.4158 0.4691 0.5844 0.5965
0.6117 1.3090 1.4565 1.5884 1.5995 1.7838 1.8618 1.9277
2.0096 2.0162 2.1607 2.1712 2.4670 2.7431 3.2201 5.8992
6.1980 6.6090 8.1557 8.6457 9.2073 9.2617 9.3864 9.5800
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0805 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464-0.3674 0.6000 ( 15288 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1073 -10.8216 -10.4072 -10.3718 -10.3697 -10.3204
-10.1978 -6.6829 -3.9107 -3.9086 -3.8822 -3.8816 -3.8784 -3.8680
-0.4491 -0.3775 -0.3002 0.1174 0.2088 0.3934 0.4350 0.6000
0.6001 1.3242 1.4697 1.6108 1.6513 1.7429 1.7861 1.8655
1.9947 2.0069 2.1590 2.1656 2.4852 2.8177 3.3708 6.0336
6.2768 6.5180 7.8727 8.7316 9.3075 9.3514 9.4732 9.6330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.8067 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309-0.3266 0.6000 ( 15284 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1074 -10.8176 -10.4133 -10.3747 -10.3733 -10.3103
-10.2008 -6.6803 -3.9073 -3.9071 -3.8830 -3.8814 -3.8787 -3.8667
-0.5518 -0.3011 -0.1915 0.0021 0.1417 0.4058 0.5594 0.5921
0.6035 1.3184 1.4486 1.6675 1.6839 1.6986 1.7021 1.8941
1.9975 2.0054 2.1593 2.1697 2.4656 2.7458 3.4103 6.1100
6.2338 6.4994 7.9281 8.8188 9.3611 9.4128 9.5421 9.6907
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6657 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155-0.2858 0.6000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0000-0.2449 0.6000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155-0.2041 0.6000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8237 -10.4900 -10.3481 -10.3419 -10.2461
-10.2310 -6.6843 -3.9072 -3.9066 -3.8999 -3.8996 -3.8737 -3.8735
-0.9042 -0.5973 -0.5469 0.5057 0.5291 0.5645 0.7316 0.7616
1.0905 1.3277 1.3624 1.5524 1.5577 1.6891 1.9364 1.9639
2.0735 2.1344 2.1728 2.2377 2.2722 2.4404 2.8217 5.0529
6.7842 6.9029 8.6226 8.7835 8.9577 9.2418 9.2435 9.3009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732-0.1225 0.5000 ( 15256 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1076 -10.8327 -10.4933 -10.3451 -10.3329 -10.2374
-10.2339 -6.6905 -3.9131 -3.9122 -3.9056 -3.8991 -3.8793 -3.8703
-0.9495 -0.6314 -0.5765 0.5064 0.5455 0.5560 0.7041 1.0282
1.0808 1.3648 1.4040 1.5243 1.6346 1.6723 1.9440 1.9483
2.1328 2.1502 2.2248 2.2394 2.2922 2.4207 2.5926 4.8877
6.7843 6.9835 8.3628 8.7169 8.9701 9.0435 9.2530 9.3081
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2887-0.0816 0.5000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8289 -10.4980 -10.3384 -10.3369 -10.2428
-10.2318 -6.6879 -3.9121 -3.9076 -3.9054 -3.9030 -3.8753 -3.8709
-0.9552 -0.6145 -0.6087 0.5109 0.5497 0.5603 0.8651 0.9678
1.0403 1.2885 1.4118 1.5076 1.6162 1.6829 1.9360 1.9461
2.1458 2.1624 2.2141 2.2326 2.2622 2.4609 2.5904 4.8520
6.9120 6.9363 8.4470 8.6865 9.0265 9.0760 9.2443 9.3027
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4041-0.0408 0.5000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8237 -10.4900 -10.3481 -10.3419 -10.2461
-10.2310 -6.6843 -3.9072 -3.9066 -3.8999 -3.8996 -3.8737 -3.8735
-0.9042 -0.5973 -0.5469 0.5057 0.5291 0.5645 0.7316 0.7616
1.0905 1.3277 1.3624 1.5524 1.5577 1.6891 1.9364 1.9639
2.0735 2.1344 2.1728 2.2377 2.2722 2.4404 2.8217 5.0529
6.7842 6.9029 8.6226 8.7835 8.9577 9.2418 9.2435 9.3009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5196 0.0000 0.5000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.6351 0.0408 0.5000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041-0.3266 0.5000 ( 15284 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1074 -10.8176 -10.4133 -10.3747 -10.3733 -10.3103
-10.2008 -6.6803 -3.9073 -3.9071 -3.8830 -3.8814 -3.8787 -3.8667
-0.5518 -0.3011 -0.1915 0.0021 0.1417 0.4058 0.5594 0.5921
0.6035 1.3184 1.4486 1.6675 1.6839 1.6986 1.7021 1.8941
1.9975 2.0054 2.1593 2.1697 2.4656 2.7458 3.4103 6.1100
6.2338 6.4994 7.9281 8.8188 9.3611 9.4128 9.5421 9.6907
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6657 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887-0.2858 0.5000 ( 15288 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1073 -10.8216 -10.4072 -10.3718 -10.3697 -10.3204
-10.1978 -6.6829 -3.9107 -3.9086 -3.8822 -3.8816 -3.8784 -3.8680
-0.4491 -0.3775 -0.3002 0.1174 0.2088 0.3934 0.4350 0.6000
0.6001 1.3242 1.4697 1.6108 1.6513 1.7429 1.7861 1.8655
1.9947 2.0069 2.1590 2.1656 2.4852 2.8177 3.3708 6.0336
6.2768 6.5180 7.8727 8.7316 9.3075 9.3514 9.4732 9.6330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.8067 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732-0.2449 0.5000 ( 15292 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8269 -10.4245 -10.3742 -10.3602 -10.2977
-10.2011 -6.6865 -3.9111 -3.9108 -3.8877 -3.8805 -3.8795 -3.8739
-0.6066 -0.4440 -0.3105 0.0780 0.4158 0.4691 0.5844 0.5965
0.6117 1.3090 1.4565 1.5884 1.5995 1.7838 1.8618 1.9277
2.0096 2.0162 2.1607 2.1712 2.4670 2.7431 3.2201 5.8992
6.1980 6.6090 8.1557 8.6457 9.2073 9.2617 9.3864 9.5800
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0805 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577-0.2041 0.5000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577-0.1633 0.5000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155-0.0816 0.4000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1071 -10.8552 -10.4631 -10.3568 -10.3369 -10.2328
-10.2206 -6.7076 -3.9232 -3.9228 -3.9020 -3.8959 -3.8946 -3.8741
-0.8799 -0.6203 -0.5091 0.3859 0.5085 0.5379 0.5578 0.8004
1.1167 1.4675 1.5294 1.6059 1.6773 1.8580 1.9612 2.0220
2.0807 2.1181 2.2323 2.2382 2.3683 2.4416 2.5783 5.0915
6.4573 6.8210 8.0102 8.7225 8.7690 8.8092 9.1287 9.3718
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309-0.0408 0.4000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1089 -17.1072 -10.8466 -10.4739 -10.3493 -10.3384 -10.2412
-10.2202 -6.7007 -3.9209 -3.9184 -3.9009 -3.8974 -3.8894 -3.8718
-0.8973 -0.6001 -0.5706 0.4919 0.5176 0.5477 0.6061 0.7918
1.1140 1.4578 1.4707 1.5402 1.6363 1.8420 1.9473 1.9949
2.0991 2.1323 2.1928 2.2389 2.3489 2.5283 2.5401 5.0050
6.6404 6.8337 8.1343 8.7299 8.8618 8.8710 9.1806 9.3508
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.0000 0.4000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.0408 0.4000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5774 0.0816 0.4000 ( 15237 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8143 -10.4591 -10.3736 -10.3574 -10.2630
-10.2209 -6.6782 -3.9046 -3.8946 -3.8927 -3.8919 -3.8761 -3.8720
-0.7762 -0.4959 -0.2437 0.0892 0.4338 0.5094 0.5475 0.5943
1.0628 1.3231 1.3944 1.5232 1.5879 1.6871 1.8521 1.9909
1.9920 2.0704 2.1532 2.2393 2.2812 2.4797 3.2385 5.6888
6.3944 6.6906 8.5509 9.0307 9.0646 9.4075 9.4480 9.5842
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0724 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619-0.2858 0.4000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464-0.2449 0.4000 ( 15292 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8269 -10.4245 -10.3742 -10.3602 -10.2977
-10.2011 -6.6865 -3.9111 -3.9108 -3.8877 -3.8805 -3.8795 -3.8739
-0.6066 -0.4440 -0.3105 0.0780 0.4158 0.4691 0.5844 0.5965
0.6117 1.3090 1.4565 1.5884 1.5995 1.7838 1.8618 1.9277
2.0096 2.0162 2.1607 2.1712 2.4670 2.7431 3.2201 5.8992
6.1980 6.6090 8.1557 8.6457 9.2073 9.2617 9.3864 9.5800
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0805 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309-0.2041 0.4000 ( 15293 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8402 -10.4186 -10.3707 -10.3619 -10.2880
-10.1982 -6.6960 -3.9175 -3.9159 -3.8874 -3.8854 -3.8825 -3.8791
-0.6636 -0.4016 -0.3896 0.1124 0.3717 0.4190 0.5836 0.5875
0.8723 1.3160 1.4939 1.5347 1.5840 1.8382 1.9259 1.9486
2.0357 2.0390 2.1681 2.1694 2.4878 2.8170 3.0148 5.8236
6.2087 6.4884 8.2054 8.5183 9.0439 9.0866 9.2641 9.4702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 1.0174 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155-0.1633 0.4000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1070 -10.8515 -10.4282 -10.3729 -10.3514 -10.2647
-10.2017 -6.7046 -3.9210 -3.9204 -3.8938 -3.8924 -3.8852 -3.8808
-0.7607 -0.5122 -0.3334 0.0800 0.4413 0.4986 0.5720 0.5794
1.1551 1.3263 1.4788 1.5547 1.5682 1.8591 1.9722 1.9839
2.0768 2.0855 2.1883 2.1885 2.4707 2.7049 2.8195 5.6759
6.0990 6.5992 8.1111 8.6306 8.9043 8.9418 9.2557 9.2795
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0000-0.1225 0.4000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577-0.0408 0.3000 ( 15263 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1097 -17.1066 -10.8830 -10.4242 -10.3665 -10.3472 -10.2213
-10.2086 -6.7326 -3.9340 -3.9331 -3.9161 -3.9004 -3.8936 -3.8832
-0.7599 -0.5809 -0.4217 0.1730 0.4921 0.5107 0.5343 0.5361
1.0782 1.5232 1.5636 1.5724 1.9164 1.9659 2.0181 2.0379
2.1148 2.1289 2.2137 2.3304 2.4417 2.5054 2.6387 5.3735
6.0907 6.5022 7.6355 8.5508 8.5630 8.5998 8.9887 9.3005
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732 0.0000 0.3000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8742 -10.4349 -10.3601 -10.3485 -10.2303
-10.2082 -6.7241 -3.9307 -3.9299 -3.9091 -3.8988 -3.8952 -3.8797
-0.7952 -0.5432 -0.5030 0.2967 0.4685 0.5239 0.5349 0.5472
1.1237 1.5231 1.5372 1.5781 1.8465 1.9093 1.9664 2.0392
2.1223 2.1307 2.2373 2.2593 2.4351 2.4793 2.6575 5.2805
6.2819 6.5292 7.7582 8.5991 8.6448 8.6631 9.0605 9.3248
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2887 0.0408 0.3000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4041 0.0816 0.3000 ( 15278 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8366 -10.4602 -10.3732 -10.3372 -10.2501
-10.2191 -6.6932 -3.9138 -3.9119 -3.9011 -3.8865 -3.8811 -3.8802
-0.8529 -0.6096 -0.3091 0.0945 0.4914 0.5487 0.5675 0.9502
1.0933 1.2888 1.4068 1.5515 1.6037 1.7750 1.9919 2.0333
2.0355 2.0531 2.1793 2.2269 2.3689 2.4391 2.8484 5.4640
6.1976 6.9232 8.3487 8.8388 8.9964 9.1178 9.1239 9.2993
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0007 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5196 0.1225 0.3000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5196-0.2449 0.3000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041-0.2041 0.3000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887-0.1633 0.3000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1070 -10.8515 -10.4282 -10.3729 -10.3514 -10.2647
-10.2017 -6.7046 -3.9210 -3.9204 -3.8938 -3.8924 -3.8852 -3.8808
-0.7607 -0.5122 -0.3334 0.0800 0.4413 0.4986 0.5720 0.5794
1.1551 1.3263 1.4788 1.5547 1.5682 1.8591 1.9722 1.9839
2.0768 2.0855 2.1883 2.1885 2.4707 2.7049 2.8195 5.6759
6.0990 6.5992 8.1111 8.6306 8.9043 8.9418 9.2557 9.2795
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732-0.1225 0.3000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8701 -10.4140 -10.3691 -10.3597 -10.2480
-10.1990 -6.7205 -3.9285 -3.9278 -3.9056 -3.8936 -3.8906 -3.8835
-0.7701 -0.4260 -0.4078 0.1060 0.3511 0.4487 0.5554 0.5582
1.2146 1.5279 1.5297 1.5684 1.5928 1.8897 1.9713 1.9941
2.1113 2.1167 2.2363 2.2479 2.4921 2.5696 2.8143 5.6590
6.0904 6.3613 7.8446 8.5765 8.7373 8.7452 9.1706 9.3024
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577-0.0816 0.3000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1096 -17.1066 -10.8816 -10.4149 -10.3714 -10.3516 -10.2305
-10.2024 -6.7312 -3.9331 -3.9321 -3.9151 -3.8984 -3.8910 -3.8855
-0.7636 -0.5287 -0.3589 0.0778 0.4430 0.4707 0.5336 0.5444
1.1335 1.5218 1.5596 1.5747 1.8776 1.9104 1.9902 1.9954
2.1155 2.1324 2.2608 2.3223 2.4622 2.4760 2.7467 5.5693
5.9658 6.4340 7.6706 8.5376 8.6018 8.6388 9.0288 9.2689
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2000 ( 15297 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1101 -17.1063 -10.9053 -10.3931 -10.3701 -10.3583 -10.2090
-10.2013 -6.7560 -3.9423 -3.9416 -3.9336 -3.8998 -3.8956 -3.8918
-0.6121 -0.5152 -0.3775 0.0686 0.2853 0.4892 0.5030 0.5148
0.9217 1.5755 1.5848 1.6027 1.9425 1.9840 1.9848 2.1232
2.1253 2.1427 2.3657 2.4448 2.4896 2.6185 2.7656 5.6003
5.8489 6.1474 7.3278 8.3725 8.3780 8.4447 8.8682 9.1564
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.0408 0.2000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1100 -17.1064 -10.8991 -10.3976 -10.3674 -10.3609 -10.2167
-10.1997 -6.7491 -3.9396 -3.9395 -3.9285 -3.8980 -3.8957 -3.8898
-0.6801 -0.4438 -0.4246 0.1011 0.2780 0.4773 0.5187 0.5221
1.0040 1.5671 1.5718 1.5919 1.9343 1.9730 1.9965 2.1013
2.1279 2.1290 2.3343 2.3869 2.4967 2.5050 2.8078 5.5831
5.9618 6.1485 7.4222 8.4070 8.4453 8.4963 8.9257 9.1747
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.0816 0.2000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1096 -17.1066 -10.8816 -10.4149 -10.3714 -10.3516 -10.2305
-10.2024 -6.7312 -3.9331 -3.9321 -3.9151 -3.8984 -3.8910 -3.8855
-0.7636 -0.5287 -0.3589 0.0778 0.4430 0.4707 0.5336 0.5444
1.1335 1.5218 1.5596 1.5747 1.8776 1.9104 1.9902 1.9954
2.1155 2.1324 2.2608 2.3223 2.4622 2.4760 2.7467 5.5693
5.9658 6.4340 7.6706 8.5376 8.6018 8.6388 9.0288 9.2717
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.1225 0.2000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.1633 0.2000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774-0.2041 0.2000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8237 -10.4900 -10.3481 -10.3419 -10.2461
-10.2310 -6.6843 -3.9072 -3.9066 -3.8999 -3.8996 -3.8737 -3.8735
-0.9042 -0.5973 -0.5469 0.5057 0.5291 0.5645 0.7316 0.7616
1.0905 1.3277 1.3624 1.5524 1.5577 1.6891 1.9364 1.9639
2.0735 2.1344 2.1728 2.2377 2.2722 2.4404 2.8217 5.0529
6.7842 6.9029 8.6226 8.7835 8.9577 9.2418 9.2435 9.3009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.1633 0.0000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1098 -17.1065 -10.8895 -10.3892 -10.3710 -10.3710 -10.2310
-10.1962 -6.7391 -3.9356 -3.9356 -3.9207 -3.8926 -3.8926 -3.8918
-0.7359 -0.3664 -0.3664 0.0162 0.2316 0.4560 0.5376 0.5376
1.1323 1.5574 1.5574 1.5742 1.9157 1.9185 1.9808 1.9808
2.1215 2.1215 2.3304 2.3304 2.4292 2.5158 2.8853 5.9226
5.9226 5.9744 7.5731 8.4556 8.5561 8.5869 9.0460 9.1978
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0016 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155 0.2041 0.0000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1100 -17.1064 -10.8991 -10.3976 -10.3674 -10.3609 -10.2167
-10.1997 -6.7491 -3.9396 -3.9395 -3.9285 -3.8980 -3.8957 -3.8898
-0.6801 -0.4438 -0.4246 0.1011 0.2780 0.4773 0.5187 0.5221
1.0040 1.5671 1.5718 1.5919 1.9343 1.9730 1.9965 2.1013
2.1279 2.1290 2.3343 2.3869 2.4967 2.5050 2.8078 5.5831
5.9618 6.1485 7.4222 8.4070 8.4453 8.4963 8.9257 9.1746
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2449 0.0000 ( 15283 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1099 -17.1064 -10.8968 -10.4105 -10.3588 -10.3588 -10.2088
-10.2088 -6.7466 -3.9391 -3.9391 -3.9261 -3.8985 -3.8985 -3.8864
-0.6597 -0.5119 -0.5119 0.2880 0.2880 0.4928 0.5159 0.5159
0.9797 1.5642 1.5762 1.5762 1.9491 1.9491 2.0186 2.1180
2.1400 2.1400 2.3342 2.3342 2.4623 2.6361 2.6361 5.3752
6.1856 6.1856 7.4423 8.4423 8.4423 8.4951 8.9233 9.2330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.2858 0.0000 ( 15263 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1097 -17.1066 -10.8830 -10.4242 -10.3665 -10.3472 -10.2213
-10.2086 -6.7326 -3.9340 -3.9331 -3.9161 -3.9004 -3.8936 -3.8832
-0.7599 -0.5809 -0.4217 0.1730 0.4921 0.5107 0.5343 0.5361
1.0782 1.5232 1.5636 1.5724 1.9164 1.9659 2.0181 2.0379
2.1148 2.1289 2.2137 2.3304 2.4417 2.5054 2.6387 5.3735
6.0907 6.5022 7.6355 8.5508 8.5630 8.5998 8.9887 9.2993
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.3266 0.0000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1069 -10.8610 -10.4447 -10.3722 -10.3367 -10.2329
-10.2159 -6.7124 -3.9251 -3.9231 -3.9018 -3.9017 -3.8866 -3.8809
-0.8484 -0.6211 -0.3379 0.0922 0.4982 0.5330 0.5503 0.7901
1.1494 1.4594 1.5593 1.5770 1.6838 1.8665 2.0040 2.0178
2.0883 2.0994 2.2368 2.2734 2.4003 2.4225 2.6305 5.4136
6.0739 6.8035 7.9502 8.7196 8.7829 8.7916 9.0350 9.4044
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8083-0.0408 0.0000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8374 -10.4699 -10.3681 -10.3330 -10.2374
-10.2292 -6.6938 -3.9142 -3.9125 -3.9036 -3.8872 -3.8866 -3.8758
-0.8928 -0.6311 -0.3825 0.2048 0.5177 0.5480 0.5520 1.0275
1.1411 1.3617 1.4009 1.5441 1.6137 1.7276 1.9889 2.0022
2.0701 2.0731 2.2018 2.2373 2.3325 2.4077 2.7483 5.2868
6.3220 6.9784 8.3199 8.8835 8.9328 9.0767 9.1018 9.3484
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928-0.0000 0.0000 ( 15255 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6839 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5147 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8699 5.1597
6.6360 6.9454 8.6459 8.8485 8.9201 9.2229 9.3128 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0011 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774 0.0408 0.0000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8268 -10.4774 -10.3506 -10.3472 -10.2590
-10.2194 -6.6864 -3.9128 -3.9045 -3.8980 -3.8955 -3.8775 -3.8725
-0.8442 -0.5635 -0.5409 0.4787 0.5423 0.5448 0.6235 0.7923
0.9157 1.2399 1.4616 1.4743 1.6718 1.7381 1.9312 1.9802
2.0551 2.0891 2.1754 2.2059 2.3104 2.5449 2.8755 5.1817
6.7179 6.8033 8.5229 8.7932 8.9561 9.1789 9.1797 9.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0013 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619 0.0816 0.0000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7004 -3.9203 -3.9167 -3.8950 -3.8912 -3.8894 -3.8756
-0.7971 -0.5227 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6686 2.7497 5.3728
6.3933 6.6942 8.1814 8.6982 8.9474 8.9525 9.1312 9.3782
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464 0.1225 0.0000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8701 -10.4140 -10.3691 -10.3597 -10.2480
-10.1990 -6.7205 -3.9285 -3.9278 -3.9056 -3.8936 -3.8906 -3.8835
-0.7701 -0.4260 -0.4078 0.1060 0.3511 0.4487 0.5554 0.5582
1.2146 1.5279 1.5297 1.5684 1.5928 1.8897 1.9713 1.9941
2.1113 2.1167 2.2363 2.2479 2.4921 2.5696 2.8143 5.6590
6.0904 6.3613 7.8446 8.5765 8.7373 8.7452 9.1706 9.3013
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887 0.2041-0.1000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8701 -10.4140 -10.3691 -10.3597 -10.2480
-10.1990 -6.7205 -3.9285 -3.9278 -3.9056 -3.8936 -3.8906 -3.8835
-0.7701 -0.4260 -0.4078 0.1060 0.3511 0.4487 0.5554 0.5582
1.2146 1.5279 1.5297 1.5684 1.5928 1.8897 1.9713 1.9941
2.1113 2.1167 2.2363 2.2479 2.4921 2.5696 2.8143 5.6590
6.0904 6.3613 7.8446 8.5765 8.7373 8.7452 9.1706 9.3037
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732 0.2449-0.1000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1096 -17.1066 -10.8816 -10.4149 -10.3714 -10.3516 -10.2305
-10.2024 -6.7312 -3.9331 -3.9321 -3.9151 -3.8984 -3.8910 -3.8855
-0.7636 -0.5287 -0.3589 0.0778 0.4430 0.4707 0.5336 0.5444
1.1335 1.5218 1.5596 1.5747 1.8776 1.9104 1.9902 1.9954
2.1155 2.1324 2.2608 2.3223 2.4622 2.4760 2.7467 5.5693
5.9658 6.4340 7.6706 8.5376 8.6018 8.6388 9.0288 9.2683
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577 0.2858-0.1000 ( 15263 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1097 -17.1066 -10.8830 -10.4242 -10.3665 -10.3472 -10.2213
-10.2086 -6.7326 -3.9340 -3.9331 -3.9161 -3.9004 -3.8936 -3.8832
-0.7599 -0.5809 -0.4217 0.1730 0.4921 0.5107 0.5343 0.5361
1.0782 1.5232 1.5636 1.5724 1.9164 1.9659 2.0181 2.0379
2.1148 2.1289 2.2137 2.3304 2.4417 2.5054 2.6387 5.3735
6.0907 6.5022 7.6355 8.5508 8.5630 8.5998 8.9887 9.3035
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577 0.3266-0.1000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8742 -10.4349 -10.3601 -10.3485 -10.2303
-10.2082 -6.7241 -3.9307 -3.9299 -3.9091 -3.8988 -3.8952 -3.8797
-0.7952 -0.5432 -0.5030 0.2967 0.4685 0.5239 0.5349 0.5472
1.1237 1.5231 1.5372 1.5781 1.8465 1.9093 1.9664 2.0392
2.1223 2.1307 2.2373 2.2593 2.4351 2.4793 2.6575 5.2805
6.2819 6.5292 7.7582 8.5991 8.6448 8.6631 9.0605 9.3247
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732 0.3674-0.1000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8660-0.0000-0.1000 ( 15278 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8366 -10.4602 -10.3732 -10.3372 -10.2501
-10.2191 -6.6932 -3.9138 -3.9119 -3.9011 -3.8865 -3.8811 -3.8802
-0.8529 -0.6096 -0.3091 0.0945 0.4914 0.5487 0.5675 0.9502
1.0933 1.2888 1.4068 1.5515 1.6037 1.7750 1.9919 2.0333
2.0355 2.0531 2.1793 2.2269 2.3689 2.4391 2.8484 5.4640
6.1976 6.9232 8.3487 8.8388 8.9964 9.1178 9.1239 9.2993
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0007 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.7506 0.0408-0.1000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6351 0.0816-0.1000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5196 0.1225-0.1000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041 0.1633-0.1000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1070 -10.8515 -10.4282 -10.3729 -10.3514 -10.2647
-10.2017 -6.7046 -3.9210 -3.9204 -3.8938 -3.8924 -3.8852 -3.8808
-0.7607 -0.5122 -0.3334 0.0800 0.4413 0.4986 0.5720 0.5794
1.1551 1.3263 1.4788 1.5547 1.5682 1.8591 1.9722 1.9839
2.0768 2.0855 2.1883 2.1885 2.4707 2.7049 2.8195 5.6759
6.0990 6.5992 8.1111 8.6306 8.9043 8.9418 9.2557 9.2795
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464 0.2449-0.2000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7004 -3.9203 -3.9167 -3.8950 -3.8912 -3.8894 -3.8756
-0.7971 -0.5227 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6686 2.7497 5.3728
6.3933 6.6942 8.1814 8.6982 8.9474 8.9525 9.1312 9.3782
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.2858-0.2000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155 0.3266-0.2000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1069 -10.8610 -10.4447 -10.3722 -10.3367 -10.2329
-10.2159 -6.7124 -3.9251 -3.9231 -3.9018 -3.9017 -3.8866 -3.8809
-0.8484 -0.6211 -0.3379 0.0922 0.4982 0.5330 0.5503 0.7901
1.1494 1.4594 1.5593 1.5770 1.6838 1.8665 2.0040 2.0178
2.0883 2.0994 2.2368 2.2734 2.4003 2.4225 2.6305 5.4136
6.0739 6.8035 7.9502 8.7196 8.7829 8.7916 9.0350 9.4044
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3674-0.2000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.4082-0.2000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7004 -3.9203 -3.9167 -3.8950 -3.8912 -3.8894 -3.8756
-0.7971 -0.5227 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6686 2.7497 5.3728
6.3933 6.6942 8.1814 8.6982 8.9474 8.9525 9.1312 9.3782
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.9238 0.0408-0.2000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8083 0.0816-0.2000 ( 15306 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6810 -3.9038 -3.9027 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2896 6.7361 8.5389 8.8275 9.2843 9.2920 9.3446 9.4740
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0830 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928 0.1225-0.2000 ( 15260 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8135 -10.4562 -10.3703 -10.3668 -10.2589
-10.2233 -6.6777 -3.8991 -3.8988 -3.8925 -3.8922 -3.8736 -3.8735
-0.7871 -0.3809 -0.3249 0.1694 0.2757 0.5138 0.5191 0.6002
1.1729 1.3447 1.3458 1.4923 1.6120 1.6983 1.8065 1.9993
2.0041 2.0670 2.1551 2.2673 2.2888 2.3969 3.2882 5.7585
6.4382 6.5594 8.5686 9.0758 9.1392 9.3882 9.4638 9.5852
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0176 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774 0.1633-0.2000 ( 15306 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6810 -3.9038 -3.9027 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2896 6.7361 8.5389 8.8275 9.2843 9.2920 9.3446 9.4740
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0830 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619 0.2041-0.2000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732-0.1225 0.7000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8268 -10.4774 -10.3506 -10.3472 -10.2590
-10.2194 -6.6864 -3.9128 -3.9045 -3.8980 -3.8955 -3.8775 -3.8725
-0.8442 -0.5635 -0.5409 0.4787 0.5423 0.5448 0.6235 0.7923
0.9157 1.2399 1.4616 1.4743 1.6718 1.7381 1.9312 1.9802
2.0551 2.0891 2.1754 2.2059 2.3104 2.5449 2.8755 5.1817
6.7179 6.8033 8.5229 8.7932 8.9561 9.1789 9.1797 9.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0013 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2887-0.0816 0.7000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4041-0.0408 0.7000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8374 -10.4699 -10.3681 -10.3330 -10.2374
-10.2292 -6.6938 -3.9142 -3.9125 -3.9036 -3.8872 -3.8866 -3.8758
-0.8928 -0.6311 -0.3825 0.2048 0.5177 0.5480 0.5520 1.0275
1.1411 1.3617 1.4009 1.5441 1.6137 1.7276 1.9889 2.0022
2.0701 2.0731 2.2018 2.2373 2.3325 2.4077 2.7483 5.2868
6.3220 6.9784 8.3199 8.8835 8.9328 9.0767 9.1018 9.3484
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5196 0.0000 0.7000 ( 15278 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8366 -10.4602 -10.3732 -10.3372 -10.2501
-10.2191 -6.6932 -3.9138 -3.9119 -3.9011 -3.8865 -3.8811 -3.8802
-0.8529 -0.6096 -0.3091 0.0945 0.4914 0.5487 0.5675 0.9502
1.0933 1.2888 1.4068 1.5515 1.6037 1.7750 1.9919 2.0333
2.0355 2.0531 2.1793 2.2269 2.3689 2.4391 2.8484 5.4640
6.1976 6.9232 8.3487 8.8388 8.9964 9.1178 9.1239 9.2993
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0007 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.6351 0.0408 0.7000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041-0.3266 0.7000 ( 15282 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1074 -10.8240 -10.4458 -10.3630 -10.3597 -10.2856
-10.2067 -6.6845 -3.9119 -3.9053 -3.8888 -3.8879 -3.8756 -3.8740
-0.6683 -0.4810 -0.4334 0.3277 0.4293 0.4781 0.5928 0.6118
0.6707 1.2846 1.4531 1.5277 1.6561 1.7592 1.8814 1.9502
2.0035 2.0382 2.1588 2.1804 2.4138 2.6729 3.1589 5.6174
6.4769 6.6365 8.3125 8.6927 9.1984 9.2795 9.2880 9.5893
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0752 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887-0.2858 0.7000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732-0.2449 0.7000 ( 15256 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1077 -10.8125 -10.4434 -10.3743 -10.3737 -10.2692
-10.2171 -6.6771 -3.8999 -3.8992 -3.8906 -3.8894 -3.8750 -3.8704
-0.7487 -0.2721 -0.2307 0.0022 0.1700 0.4715 0.5462 0.6038
1.0557 1.3192 1.3744 1.5472 1.6899 1.7002 1.7034 1.9859
2.0034 2.0449 2.1569 2.2307 2.3569 2.4434 3.3698 6.0132
6.3229 6.4246 8.4111 9.0491 9.3686 9.4108 9.5365 9.5791
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8100 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577-0.2041 0.7000 ( 15260 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8135 -10.4562 -10.3703 -10.3668 -10.2589
-10.2233 -6.6777 -3.8991 -3.8988 -3.8925 -3.8922 -3.8736 -3.8735
-0.7871 -0.3809 -0.3249 0.1694 0.2757 0.5138 0.5191 0.6002
1.1729 1.3447 1.3458 1.4923 1.6120 1.6983 1.8065 1.9993
2.0041 2.0670 2.1551 2.2673 2.2888 2.3969 3.2882 5.7585
6.4382 6.5594 8.5686 9.0758 9.1392 9.3882 9.4638 9.5852
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0176 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577-0.1633 0.7000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155-0.0816 0.6000 ( 15255 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6839 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5147 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8699 5.1597
6.6360 6.9454 8.6459 8.8485 8.9201 9.2229 9.3128 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0011 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309-0.0408 0.6000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8237 -10.4900 -10.3481 -10.3419 -10.2461
-10.2310 -6.6843 -3.9072 -3.9066 -3.8999 -3.8996 -3.8737 -3.8735
-0.9042 -0.5973 -0.5469 0.5057 0.5291 0.5645 0.7316 0.7616
1.0905 1.3277 1.3624 1.5524 1.5577 1.6891 1.9364 1.9639
2.0735 2.1344 2.1728 2.2377 2.2722 2.4404 2.8217 5.0529
6.7842 6.9029 8.6226 8.7835 8.9577 9.2418 9.2435 9.3009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.0000 0.6000 ( 15255 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6839 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5147 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8699 5.1597
6.6360 6.9454 8.6459 8.8485 8.9201 9.2229 9.3128 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0011 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.0408 0.6000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5774 0.0816 0.6000 ( 15306 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6810 -3.9038 -3.9027 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2896 6.7361 8.5389 8.8275 9.2843 9.2920 9.3446 9.4740
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0830 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619-0.2858 0.6000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464-0.2449 0.6000 ( 15290 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1075 -10.8158 -10.4365 -10.3734 -10.3635 -10.2938
-10.2065 -6.6792 -3.9086 -3.9008 -3.8866 -3.8845 -3.8775 -3.8682
-0.6121 -0.4769 -0.2070 0.0823 0.3353 0.4230 0.5899 0.5948
0.6694 1.3112 1.4254 1.6101 1.6476 1.6933 1.8024 1.9220
1.9857 2.0328 2.1534 2.1830 2.4110 2.6738 3.3356 5.8422
6.4717 6.5072 8.1417 8.8709 9.2843 9.4575 9.4634 9.7112
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309-0.2041 0.6000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155-0.1633 0.6000 ( 15306 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6810 -3.9038 -3.9027 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2896 6.7361 8.5389 8.8275 9.2843 9.2920 9.3446 9.4740
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0830 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0000-0.1225 0.6000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577-0.0408 0.5000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8374 -10.4699 -10.3681 -10.3330 -10.2374
-10.2292 -6.6938 -3.9142 -3.9125 -3.9036 -3.8872 -3.8866 -3.8758
-0.8928 -0.6311 -0.3825 0.2048 0.5177 0.5480 0.5520 1.0275
1.1411 1.3617 1.4009 1.5441 1.6137 1.7276 1.9889 2.0022
2.0701 2.0731 2.2018 2.2373 2.3325 2.4077 2.7483 5.2868
6.3220 6.9784 8.3199 8.8835 8.9328 9.0767 9.1018 9.3484
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732 0.0000 0.5000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2887 0.0408 0.5000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8268 -10.4774 -10.3506 -10.3472 -10.2590
-10.2194 -6.6864 -3.9128 -3.9045 -3.8980 -3.8955 -3.8775 -3.8725
-0.8442 -0.5635 -0.5409 0.4787 0.5423 0.5448 0.6235 0.7923
0.9157 1.2399 1.4616 1.4743 1.6718 1.7381 1.9312 1.9802
2.0551 2.0891 2.1754 2.2059 2.3104 2.5449 2.8755 5.1817
6.7179 6.8033 8.5229 8.7932 8.9561 9.1789 9.1797 9.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0013 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4041 0.0816 0.5000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5196 0.1225 0.5000 ( 15260 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8135 -10.4562 -10.3703 -10.3668 -10.2589
-10.2233 -6.6777 -3.8991 -3.8988 -3.8925 -3.8922 -3.8736 -3.8735
-0.7871 -0.3809 -0.3249 0.1694 0.2757 0.5138 0.5191 0.6002
1.1729 1.3447 1.3458 1.4923 1.6120 1.6983 1.8065 1.9993
2.0041 2.0670 2.1551 2.2673 2.2888 2.3969 3.2882 5.7585
6.4382 6.5594 8.5686 9.0758 9.1392 9.3882 9.4638 9.5852
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0176 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5196-0.2449 0.5000 ( 15256 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1077 -10.8125 -10.4434 -10.3743 -10.3737 -10.2692
-10.2171 -6.6771 -3.8999 -3.8992 -3.8906 -3.8894 -3.8750 -3.8704
-0.7487 -0.2721 -0.2307 0.0022 0.1700 0.4715 0.5462 0.6038
1.0557 1.3192 1.3744 1.5472 1.6899 1.7002 1.7034 1.9859
2.0034 2.0449 2.1569 2.2307 2.3569 2.4434 3.3698 6.0132
6.3229 6.4246 8.4111 9.0491 9.3686 9.4108 9.5365 9.5791
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8100 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041-0.2041 0.5000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887-0.1633 0.5000 ( 15282 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1074 -10.8240 -10.4458 -10.3630 -10.3597 -10.2856
-10.2067 -6.6845 -3.9119 -3.9053 -3.8888 -3.8879 -3.8756 -3.8740
-0.6683 -0.4810 -0.4334 0.3277 0.4293 0.4781 0.5928 0.6118
0.6707 1.2846 1.4531 1.5277 1.6561 1.7592 1.8814 1.9502
2.0035 2.0382 2.1588 2.1804 2.4138 2.6729 3.1589 5.6174
6.4769 6.6365 8.3125 8.6927 9.1984 9.2795 9.2880 9.5893
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0752 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732-0.1225 0.5000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577-0.0816 0.5000 ( 15278 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8366 -10.4602 -10.3732 -10.3372 -10.2501
-10.2191 -6.6932 -3.9138 -3.9119 -3.9011 -3.8865 -3.8811 -3.8802
-0.8529 -0.6096 -0.3091 0.0945 0.4914 0.5487 0.5675 0.9502
1.0933 1.2888 1.4068 1.5515 1.6037 1.7750 1.9919 2.0333
2.0355 2.0531 2.1793 2.2269 2.3689 2.4391 2.8484 5.4640
6.1976 6.9232 8.3487 8.8388 8.9964 9.1178 9.1239 9.2993
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0007 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1069 -10.8610 -10.4447 -10.3722 -10.3367 -10.2329
-10.2159 -6.7124 -3.9251 -3.9231 -3.9018 -3.9017 -3.8866 -3.8809
-0.8484 -0.6211 -0.3379 0.0922 0.4982 0.5330 0.5503 0.7901
1.1494 1.4594 1.5593 1.5770 1.6838 1.8665 2.0040 2.0178
2.0883 2.0994 2.2368 2.2734 2.4003 2.4225 2.6305 5.4136
6.0739 6.8035 7.9502 8.7196 8.7829 8.7916 9.0350 9.4044
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.0408 0.4000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.0816 0.4000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7004 -3.9203 -3.9167 -3.8950 -3.8912 -3.8894 -3.8756
-0.7971 -0.5227 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6686 2.7497 5.3728
6.3933 6.6942 8.1814 8.6982 8.9474 8.9525 9.1312 9.3782
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.1225 0.4000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.1633 0.4000 ( 15306 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6810 -3.9038 -3.9027 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2896 6.7361 8.5389 8.8275 9.2843 9.2920 9.3446 9.4740
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0830 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774-0.2041 0.4000 ( 15260 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8135 -10.4562 -10.3703 -10.3668 -10.2589
-10.2233 -6.6777 -3.8991 -3.8988 -3.8925 -3.8922 -3.8736 -3.8735
-0.7871 -0.3809 -0.3249 0.1694 0.2757 0.5138 0.5191 0.6002
1.1729 1.3447 1.3458 1.4923 1.6120 1.6983 1.8065 1.9993
2.0041 2.0670 2.1551 2.2673 2.2888 2.3969 3.2882 5.7585
6.4382 6.5594 8.5686 9.0758 9.1392 9.3882 9.4638 9.5852
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0176 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464 0.2449 0.0000 ( 15304 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1093 -17.1069 -10.8576 -10.3990 -10.3729 -10.3729 -10.2703
-10.1954 -6.7098 -3.9236 -3.9236 -3.8948 -3.8867 -3.8867 -3.8853
-0.7259 -0.3421 -0.3421 0.0154 0.2559 0.4216 0.5739 0.5739
1.1891 1.3523 1.5306 1.5362 1.5362 1.8676 1.9615 1.9615
2.0846 2.0846 2.1908 2.1908 2.5115 2.7885 2.8838 6.0596
6.0596 6.1433 8.0262 8.5437 8.8663 8.8977 9.2451 9.3512
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 1.0015 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.2858 0.0000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8701 -10.4140 -10.3691 -10.3597 -10.2480
-10.1990 -6.7205 -3.9285 -3.9278 -3.9056 -3.8936 -3.8906 -3.8835
-0.7701 -0.4260 -0.4078 0.1060 0.3511 0.4487 0.5554 0.5582
1.2146 1.5279 1.5297 1.5684 1.5928 1.8897 1.9713 1.9941
2.1113 2.1167 2.2363 2.2479 2.4921 2.5696 2.8143 5.6590
6.0904 6.3613 7.8446 8.5765 8.7373 8.7452 9.1706 9.3015
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155 0.3266 0.0000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1095 -17.1067 -10.8742 -10.4349 -10.3601 -10.3485 -10.2303
-10.2082 -6.7241 -3.9307 -3.9299 -3.9091 -3.8988 -3.8952 -3.8797
-0.7952 -0.5432 -0.5030 0.2967 0.4685 0.5239 0.5349 0.5472
1.1237 1.5231 1.5372 1.5781 1.8465 1.9093 1.9663 2.0392
2.1223 2.1307 2.2373 2.2593 2.4351 2.4793 2.6575 5.2805
6.2819 6.5292 7.7582 8.5991 8.6448 8.6631 9.0605 9.3247
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3674 0.0000 ( 15277 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1094 -17.1069 -10.8688 -10.4516 -10.3480 -10.3480 -10.2209
-10.2209 -6.7192 -3.9290 -3.9290 -3.9044 -3.8993 -3.8993 -3.8759
-0.8335 -0.5771 -0.5771 0.4987 0.5063 0.5063 0.5695 0.5695
1.0868 1.5234 1.5234 1.5834 1.9141 1.9141 2.0168 2.0168
2.0742 2.1377 2.1999 2.1999 2.3967 2.5273 2.5273 5.0688
6.5567 6.5567 7.8118 8.6339 8.6620 8.6620 9.0940 9.3459
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.4082 0.0000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1071 -10.8552 -10.4631 -10.3568 -10.3369 -10.2328
-10.2206 -6.7076 -3.9232 -3.9228 -3.9020 -3.8959 -3.8946 -3.8741
-0.8799 -0.6203 -0.5091 0.3859 0.5085 0.5379 0.5578 0.8004
1.1167 1.4675 1.5294 1.6059 1.6773 1.8580 1.9612 2.0220
2.0807 2.1181 2.2323 2.2382 2.3683 2.4416 2.5783 5.0915
6.4573 6.8210 8.0102 8.7225 8.7690 8.8092 9.1287 9.3719
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.9238 0.0408 0.0000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8374 -10.4699 -10.3681 -10.3330 -10.2374
-10.2292 -6.6938 -3.9142 -3.9125 -3.9036 -3.8872 -3.8866 -3.8758
-0.8928 -0.6311 -0.3825 0.2048 0.5177 0.5480 0.5520 1.0275
1.1411 1.3617 1.4009 1.5441 1.6137 1.7276 1.9889 2.0022
2.0701 2.0731 2.2018 2.2373 2.3325 2.4077 2.7483 5.2868
6.3220 6.9784 8.3199 8.8835 8.9328 9.0767 9.1018 9.3484
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8083 0.0816 0.0000 ( 15245 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8219 -10.4720 -10.3734 -10.3394 -10.2452
-10.2312 -6.6831 -3.9052 -3.9038 -3.9013 -3.8845 -3.8802 -3.8761
-0.8560 -0.6101 -0.2751 0.0962 0.5152 0.5413 0.5689 0.9026
1.1122 1.3480 1.3934 1.5042 1.5500 1.6564 1.9906 1.9911
1.9998 2.0864 2.1590 2.2109 2.2751 2.4579 2.9826 5.4666
6.3106 6.9568 8.6812 8.8508 9.0360 9.1851 9.3393 9.4191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0104 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928 0.1225 0.0000 ( 15259 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1078 -10.8164 -10.4651 -10.3688 -10.3514 -10.2662
-10.2190 -6.6796 -3.9077 -3.8944 -3.8938 -3.8929 -3.8761 -3.8721
-0.7714 -0.5589 -0.3332 0.2282 0.4702 0.5728 0.5742 0.6126
0.9377 1.2987 1.4229 1.5161 1.6198 1.6786 1.9016 1.9738
1.9907 2.0756 2.1533 2.2177 2.2888 2.5459 3.1477 5.5253
6.4964 6.7622 8.5622 8.9030 9.0269 9.3547 9.4605 9.5009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0709 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774 0.1633 0.0000 ( 15282 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1074 -10.8240 -10.4458 -10.3630 -10.3597 -10.2856
-10.2067 -6.6845 -3.9119 -3.9053 -3.8888 -3.8879 -3.8756 -3.8740
-0.6683 -0.4810 -0.4334 0.3277 0.4293 0.4781 0.5928 0.6118
0.6707 1.2846 1.4531 1.5277 1.6561 1.7592 1.8814 1.9502
2.0035 2.0382 2.1588 2.1804 2.4138 2.6729 3.1589 5.6174
6.4769 6.6365 8.3125 8.6927 9.1984 9.2795 9.2880 9.5893
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0752 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619 0.2041 0.0000 ( 15293 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8402 -10.4186 -10.3707 -10.3619 -10.2880
-10.1982 -6.6960 -3.9175 -3.9159 -3.8874 -3.8854 -3.8825 -3.8791
-0.6636 -0.4016 -0.3896 0.1124 0.3717 0.4190 0.5836 0.5875
0.8723 1.3160 1.4939 1.5347 1.5840 1.8382 1.9259 1.9486
2.0357 2.0390 2.1681 2.1694 2.4878 2.8170 3.0148 5.8236
6.2087 6.4884 8.2054 8.5183 9.0439 9.0866 9.2641 9.4702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 1.0174 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041 0.2858-0.1000 ( 15293 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8402 -10.4186 -10.3707 -10.3619 -10.2880
-10.1982 -6.6960 -3.9175 -3.9159 -3.8874 -3.8854 -3.8825 -3.8791
-0.6636 -0.4016 -0.3896 0.1124 0.3717 0.4190 0.5836 0.5875
0.8723 1.3160 1.4939 1.5347 1.5840 1.8382 1.9259 1.9486
2.0357 2.0390 2.1681 2.1694 2.4878 2.8170 3.0148 5.8236
6.2087 6.4884 8.2054 8.5183 9.0439 9.0866 9.2641 9.4702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 1.0174 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887 0.3266-0.1000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1070 -10.8515 -10.4282 -10.3729 -10.3514 -10.2647
-10.2017 -6.7046 -3.9210 -3.9204 -3.8938 -3.8924 -3.8852 -3.8808
-0.7607 -0.5122 -0.3334 0.0800 0.4413 0.4986 0.5720 0.5794
1.1551 1.3263 1.4788 1.5547 1.5682 1.8591 1.9722 1.9839
2.0768 2.0855 2.1883 2.1885 2.4707 2.7049 2.8195 5.6759
6.0990 6.5992 8.1111 8.6306 8.9043 8.9418 9.2557 9.2795
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732 0.3674-0.1000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1092 -17.1070 -10.8570 -10.4462 -10.3677 -10.3406 -10.2435
-10.2108 -6.7091 -3.9237 -3.9219 -3.8996 -3.8980 -3.8893 -3.8781
-0.8342 -0.5927 -0.4033 0.1871 0.4782 0.5490 0.5559 0.7079
1.1685 1.4663 1.5247 1.5538 1.5908 1.8712 1.9759 2.0334
2.0968 2.1018 2.2100 2.2392 2.4147 2.5079 2.6729 5.3647
6.2124 6.7540 8.0118 8.7192 8.7990 8.8463 9.1078 9.3452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577 0.4082-0.1000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1091 -17.1071 -10.8552 -10.4631 -10.3568 -10.3369 -10.2328
-10.2206 -6.7076 -3.9232 -3.9228 -3.9020 -3.8959 -3.8946 -3.8741
-0.8799 -0.6203 -0.5091 0.3859 0.5085 0.5379 0.5578 0.8004
1.1167 1.4675 1.5294 1.6059 1.6773 1.8580 1.9612 2.0220
2.0807 2.1181 2.2323 2.2382 2.3683 2.4416 2.5783 5.0915
6.4573 6.8210 8.0102 8.7225 8.7690 8.8092 9.1287 9.3718
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577 0.4491-0.1000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1089 -17.1072 -10.8466 -10.4739 -10.3493 -10.3384 -10.2412
-10.2202 -6.7007 -3.9209 -3.9184 -3.9009 -3.8974 -3.8894 -3.8718
-0.8973 -0.6001 -0.5706 0.4919 0.5176 0.5477 0.6061 0.7918
1.1140 1.4578 1.4707 1.5402 1.6363 1.8420 1.9473 1.9949
2.0991 2.1323 2.1928 2.2389 2.3489 2.5283 2.5401 5.0050
6.6404 6.8337 8.1343 8.7299 8.8618 8.8710 9.1806 9.3508
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.9815 0.0816-0.1000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8660 0.1225-0.1000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.7506 0.1633-0.1000 ( 15237 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8143 -10.4591 -10.3736 -10.3574 -10.2630
-10.2209 -6.6782 -3.9046 -3.8946 -3.8927 -3.8919 -3.8761 -3.8720
-0.7762 -0.4959 -0.2437 0.0892 0.4338 0.5094 0.5475 0.5943
1.0628 1.3231 1.3944 1.5232 1.5879 1.6871 1.8521 1.9909
1.9920 2.0704 2.1532 2.2393 2.2812 2.4797 3.2385 5.6888
6.3944 6.6906 8.5509 9.0307 9.0646 9.4075 9.4480 9.5842
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0724 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6351 0.2041-0.1000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5196 0.2449-0.1000 ( 15292 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8269 -10.4245 -10.3742 -10.3602 -10.2977
-10.2011 -6.6865 -3.9111 -3.9108 -3.8877 -3.8805 -3.8795 -3.8739
-0.6066 -0.4440 -0.3105 0.0780 0.4158 0.4691 0.5844 0.5965
0.6117 1.3090 1.4565 1.5884 1.5995 1.7838 1.8618 1.9277
2.0096 2.0162 2.1607 2.1712 2.4670 2.7431 3.2201 5.8992
6.1980 6.6090 8.1557 8.6457 9.2073 9.2617 9.3864 9.5800
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0805 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155-0.0816 0.8000 ( 15282 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1074 -10.8240 -10.4458 -10.3630 -10.3597 -10.2856
-10.2067 -6.6845 -3.9119 -3.9053 -3.8888 -3.8879 -3.8756 -3.8740
-0.6683 -0.4810 -0.4334 0.3277 0.4293 0.4781 0.5928 0.6118
0.6707 1.2846 1.4531 1.5277 1.6561 1.7592 1.8814 1.9502
2.0035 2.0382 2.1588 2.1804 2.4138 2.6729 3.1589 5.6174
6.4769 6.6365 8.3125 8.6927 9.1984 9.2795 9.2880 9.5893
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0752 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309-0.0408 0.8000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.0000 0.8000 ( 15278 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8366 -10.4602 -10.3732 -10.3372 -10.2501
-10.2191 -6.6932 -3.9138 -3.9119 -3.9011 -3.8865 -3.8811 -3.8802
-0.8529 -0.6096 -0.3091 0.0945 0.4914 0.5487 0.5675 0.9502
1.0933 1.2888 1.4068 1.5515 1.6037 1.7750 1.9919 2.0333
2.0355 2.0531 2.1793 2.2269 2.3689 2.4391 2.8484 5.4640
6.1976 6.9232 8.3487 8.8388 8.9964 9.1178 9.1239 9.2993
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0007 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.0408 0.8000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8374 -10.4699 -10.3681 -10.3330 -10.2374
-10.2292 -6.6938 -3.9142 -3.9125 -3.9036 -3.8872 -3.8866 -3.8758
-0.8928 -0.6311 -0.3825 0.2048 0.5177 0.5480 0.5520 1.0275
1.1411 1.3617 1.4009 1.5441 1.6137 1.7276 1.9889 2.0022
2.0701 2.0731 2.2018 2.2373 2.3325 2.4077 2.7483 5.2868
6.3220 6.9784 8.3199 8.8835 8.9328 9.0767 9.1018 9.3484
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5774 0.0816 0.8000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619-0.2858 0.8000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8268 -10.4774 -10.3506 -10.3472 -10.2590
-10.2194 -6.6864 -3.9128 -3.9045 -3.8980 -3.8955 -3.8775 -3.8725
-0.8442 -0.5635 -0.5409 0.4787 0.5423 0.5448 0.6235 0.7923
0.9157 1.2399 1.4616 1.4743 1.6718 1.7381 1.9312 1.9802
2.0551 2.0891 2.1754 2.2059 2.3104 2.5449 2.8755 5.1817
6.7179 6.8033 8.5229 8.7932 8.9561 9.1789 9.1797 9.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0013 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464-0.2449 0.8000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309-0.2041 0.8000 ( 15260 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8135 -10.4562 -10.3703 -10.3668 -10.2589
-10.2233 -6.6777 -3.8991 -3.8988 -3.8925 -3.8922 -3.8736 -3.8735
-0.7871 -0.3809 -0.3249 0.1694 0.2757 0.5138 0.5191 0.6002
1.1729 1.3447 1.3458 1.4923 1.6120 1.6983 1.8065 1.9993
2.0041 2.0670 2.1551 2.2673 2.2888 2.3969 3.2882 5.7585
6.4382 6.5594 8.5686 9.0758 9.1392 9.3882 9.4638 9.5852
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0176 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155-0.1633 0.8000 ( 15256 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1077 -10.8125 -10.4434 -10.3743 -10.3737 -10.2692
-10.2171 -6.6771 -3.8999 -3.8992 -3.8906 -3.8894 -3.8750 -3.8704
-0.7487 -0.2721 -0.2307 0.0022 0.1700 0.4715 0.5462 0.6038
1.0557 1.3192 1.3744 1.5472 1.6899 1.7002 1.7034 1.9859
2.0034 2.0449 2.1569 2.2307 2.3569 2.4434 3.3698 6.0132
6.3229 6.4246 8.4111 9.0491 9.3686 9.4108 9.5365 9.5791
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8100 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0000-0.1225 0.8000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577-0.0408 0.7000 ( 15259 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1078 -10.8164 -10.4651 -10.3688 -10.3514 -10.2662
-10.2190 -6.6796 -3.9077 -3.8944 -3.8938 -3.8929 -3.8761 -3.8721
-0.7714 -0.5589 -0.3332 0.2282 0.4702 0.5728 0.5742 0.6126
0.9377 1.2987 1.4229 1.5161 1.6198 1.6786 1.9016 1.9738
1.9907 2.0756 2.1533 2.2177 2.2888 2.5459 3.1477 5.5253
6.4964 6.7622 8.5622 8.9030 9.0269 9.3547 9.4605 9.5009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0709 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732 0.0000 0.7000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2887 0.0408 0.7000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4041 0.0816 0.7000 ( 15245 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8219 -10.4720 -10.3734 -10.3394 -10.2452
-10.2312 -6.6831 -3.9052 -3.9038 -3.9013 -3.8845 -3.8802 -3.8761
-0.8560 -0.6101 -0.2751 0.0962 0.5152 0.5413 0.5689 0.9026
1.1122 1.3480 1.3934 1.5042 1.5500 1.6564 1.9906 1.9911
1.9998 2.0864 2.1590 2.2109 2.2751 2.4579 2.9826 5.4666
6.3106 6.9568 8.6812 8.8508 9.0360 9.1851 9.3393 9.4191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0104 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5196 0.1225 0.7000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5196-0.2449 0.7000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041-0.2041 0.7000 ( 15259 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1078 -10.8164 -10.4651 -10.3688 -10.3514 -10.2662
-10.2190 -6.6796 -3.9077 -3.8944 -3.8938 -3.8929 -3.8761 -3.8721
-0.7714 -0.5589 -0.3332 0.2282 0.4702 0.5728 0.5742 0.6126
0.9377 1.2987 1.4229 1.5161 1.6198 1.6786 1.9016 1.9738
1.9907 2.0756 2.1533 2.2177 2.2888 2.5459 3.1477 5.5253
6.4964 6.7622 8.5622 8.9030 9.0269 9.3547 9.4605 9.5009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0709 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887-0.1633 0.7000 ( 15237 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8143 -10.4591 -10.3736 -10.3574 -10.2630
-10.2209 -6.6782 -3.9046 -3.8946 -3.8927 -3.8919 -3.8761 -3.8720
-0.7762 -0.4959 -0.2437 0.0892 0.4338 0.5094 0.5475 0.5943
1.0628 1.3231 1.3944 1.5232 1.5879 1.6871 1.8521 1.9909
1.9920 2.0704 2.1532 2.2393 2.2812 2.4797 3.2385 5.6888
6.3944 6.6906 8.5509 9.0307 9.0646 9.4075 9.4480 9.5842
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0724 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732-0.1225 0.7000 ( 15260 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8135 -10.4562 -10.3703 -10.3668 -10.2589
-10.2233 -6.6777 -3.8991 -3.8988 -3.8925 -3.8922 -3.8736 -3.8735
-0.7871 -0.3809 -0.3249 0.1694 0.2757 0.5138 0.5191 0.6002
1.1729 1.3447 1.3458 1.4923 1.6120 1.6983 1.8065 1.9993
2.0041 2.0670 2.1551 2.2673 2.2888 2.3969 3.2882 5.7585
6.4382 6.5594 8.5686 9.0758 9.1392 9.3882 9.4638 9.5852
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0176 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577-0.0816 0.7000 ( 15237 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8143 -10.4591 -10.3736 -10.3574 -10.2630
-10.2209 -6.6782 -3.9046 -3.8946 -3.8927 -3.8919 -3.8761 -3.8720
-0.7762 -0.4959 -0.2437 0.0892 0.4338 0.5094 0.5475 0.5943
1.0628 1.3231 1.3944 1.5232 1.5879 1.6871 1.8521 1.9909
1.9920 2.0704 2.1532 2.2393 2.2812 2.4797 3.2385 5.6888
6.3944 6.6906 8.5509 9.0307 9.0646 9.4075 9.4480 9.5842
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0724 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0000-0.0000 0.6000 ( 15245 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8219 -10.4720 -10.3734 -10.3394 -10.2452
-10.2312 -6.6831 -3.9052 -3.9038 -3.9013 -3.8845 -3.8802 -3.8761
-0.8560 -0.6101 -0.2751 0.0962 0.5152 0.5413 0.5689 0.9026
1.1122 1.3480 1.3934 1.5042 1.5500 1.6564 1.9906 1.9911
1.9998 2.0864 2.1590 2.2109 2.2751 2.4579 2.9826 5.4666
6.3106 6.9568 8.6812 8.8508 9.0360 9.1851 9.3393 9.4191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0104 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.0408 0.6000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.0816 0.6000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.1225 0.6000 ( 15259 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1078 -10.8164 -10.4651 -10.3688 -10.3514 -10.2662
-10.2190 -6.6796 -3.9077 -3.8944 -3.8938 -3.8929 -3.8761 -3.8721
-0.7714 -0.5589 -0.3332 0.2282 0.4702 0.5728 0.5742 0.6126
0.9377 1.2987 1.4229 1.5161 1.6198 1.6786 1.9016 1.9738
1.9907 2.0756 2.1533 2.2177 2.2888 2.5459 3.1477 5.5253
6.4964 6.7622 8.5622 8.9030 9.0269 9.3547 9.4605 9.5009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0709 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.1633 0.6000 ( 15237 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8143 -10.4591 -10.3736 -10.3574 -10.2630
-10.2209 -6.6782 -3.9046 -3.8946 -3.8927 -3.8919 -3.8761 -3.8720
-0.7762 -0.4959 -0.2437 0.0892 0.4338 0.5094 0.5475 0.5943
1.0628 1.3231 1.3944 1.5232 1.5879 1.6871 1.8521 1.9909
1.9920 2.0704 2.1532 2.2393 2.2812 2.4797 3.2385 5.6888
6.3944 6.6906 8.5509 9.0307 9.0646 9.4075 9.4480 9.5842
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0724 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774-0.2041 0.6000 ( 15260 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8135 -10.4562 -10.3703 -10.3668 -10.2589
-10.2233 -6.6777 -3.8991 -3.8988 -3.8925 -3.8922 -3.8736 -3.8735
-0.7871 -0.3809 -0.3249 0.1694 0.2757 0.5138 0.5191 0.6002
1.1729 1.3447 1.3458 1.4923 1.6120 1.6983 1.8065 1.9993
2.0041 2.0670 2.1551 2.2673 2.2888 2.3969 3.2882 5.7585
6.4382 6.5594 8.5686 9.0758 9.1392 9.3882 9.4638 9.5852
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0176 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619 0.3266 0.0000 ( 15280 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1088 -17.1071 -10.8310 -10.3926 -10.3743 -10.3743 -10.3168
-10.1948 -6.6893 -3.9139 -3.9138 -3.8819 -3.8819 -3.8802 -3.8735
-0.5080 -0.3202 -0.3202 0.0148 0.2439 0.3921 0.5655 0.5968
0.5968 1.3399 1.4977 1.5794 1.5794 1.8299 1.8568 1.8568
2.0090 2.0090 2.1625 2.1625 2.5080 2.8825 3.2461 6.1614
6.1614 6.3589 7.9742 8.5764 9.1749 9.2255 9.3747 9.5300
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0015 1.0674 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464 0.3674 0.0000 ( 15293 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8402 -10.4186 -10.3707 -10.3619 -10.2880
-10.1982 -6.6960 -3.9175 -3.9159 -3.8874 -3.8854 -3.8825 -3.8791
-0.6636 -0.4016 -0.3896 0.1124 0.3717 0.4190 0.5836 0.5875
0.8723 1.3160 1.4939 1.5347 1.5840 1.8382 1.9259 1.9486
2.0357 2.0390 2.1681 2.1694 2.4878 2.8170 3.0148 5.8236
6.2087 6.4884 8.2054 8.5183 9.0439 9.0866 9.2641 9.4702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 1.0174 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.4082 0.0000 ( 15264 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7004 -3.9203 -3.9167 -3.8950 -3.8912 -3.8894 -3.8756
-0.7971 -0.5227 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6686 2.7497 5.3728
6.3933 6.6942 8.1814 8.6982 8.9474 8.9525 9.1312 9.3782
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155 0.4491 0.0000 ( 15279 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1089 -17.1072 -10.8466 -10.4739 -10.3493 -10.3384 -10.2412
-10.2201 -6.7007 -3.9209 -3.9184 -3.9009 -3.8974 -3.8894 -3.8718
-0.8973 -0.6001 -0.5706 0.4919 0.5176 0.5477 0.6061 0.7918
1.1140 1.4578 1.4707 1.5402 1.6363 1.8420 1.9473 1.9949
2.0991 2.1323 2.1928 2.2389 2.3489 2.5283 2.5401 5.0050
6.6404 6.8337 8.1343 8.7299 8.8618 8.8710 9.1806 9.3508
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4899 0.0000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1074 -10.8416 -10.4892 -10.3376 -10.3376 -10.2324
-10.2324 -6.6970 -3.9182 -3.9182 -3.9024 -3.9024 -3.8844 -3.8696
-0.9515 -0.6179 -0.6179 0.5096 0.5493 0.5493 0.8288 0.8288
1.0711 1.4656 1.4656 1.6547 1.6547 1.6577 1.9407 1.9407
2.1457 2.1895 2.2220 2.2220 2.3172 2.4562 2.4562 4.8224
6.8642 6.8642 8.1862 8.6706 8.8929 8.8929 9.2715 9.3259
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 1.0392 0.1225 0.0000 ( 15256 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1076 -10.8327 -10.4933 -10.3451 -10.3329 -10.2374
-10.2339 -6.6905 -3.9131 -3.9122 -3.9056 -3.8991 -3.8793 -3.8703
-0.9495 -0.6314 -0.5765 0.5064 0.5455 0.5560 0.7041 1.0282
1.0808 1.3648 1.4040 1.5243 1.6346 1.6723 1.9440 1.9483
2.1328 2.1502 2.2248 2.2394 2.2922 2.4207 2.5926 4.8877
6.7843 6.9835 8.3628 8.7169 8.9701 9.0435 9.2530 9.3081
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.9238 0.1633 0.0000 ( 15255 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6839 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5147 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8699 5.1597
6.6360 6.9454 8.6459 8.8485 8.9201 9.2229 9.3128 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0011 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8083 0.2041 0.0000 ( 15259 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1078 -10.8164 -10.4651 -10.3688 -10.3514 -10.2662
-10.2190 -6.6796 -3.9077 -3.8944 -3.8938 -3.8929 -3.8761 -3.8721
-0.7714 -0.5589 -0.3332 0.2282 0.4702 0.5728 0.5742 0.6126
0.9377 1.2987 1.4229 1.5161 1.6198 1.6786 1.9016 1.9738
1.9907 2.0756 2.1533 2.2177 2.2888 2.5459 3.1477 5.5253
6.4964 6.7622 8.5622 8.9030 9.0269 9.3547 9.4605 9.5009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0709 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928 0.2449 0.0000 ( 15290 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1075 -10.8158 -10.4365 -10.3734 -10.3635 -10.2938
-10.2065 -6.6792 -3.9086 -3.9008 -3.8866 -3.8845 -3.8775 -3.8682
-0.6121 -0.4769 -0.2070 0.0823 0.3353 0.4230 0.5899 0.5948
0.6694 1.3112 1.4254 1.6101 1.6476 1.6933 1.8024 1.9220
1.9857 2.0328 2.1534 2.1830 2.4110 2.6738 3.3356 5.8422
6.4717 6.5072 8.1417 8.8709 9.2843 9.4575 9.4634 9.7112
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774 0.2858 0.0000 ( 15288 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1073 -10.8216 -10.4072 -10.3718 -10.3697 -10.3204
-10.1978 -6.6829 -3.9107 -3.9086 -3.8822 -3.8816 -3.8784 -3.8680
-0.4491 -0.3775 -0.3002 0.1174 0.2088 0.3934 0.4350 0.6000
0.6001 1.3242 1.4697 1.6108 1.6513 1.7429 1.7861 1.8655
1.9947 2.0069 2.1590 2.1656 2.4852 2.8177 3.3708 6.0336
6.2768 6.5180 7.8727 8.7316 9.3075 9.3514 9.4732 9.6330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.8067 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0577-0.0408 0.9000 ( 15288 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1073 -10.8216 -10.4072 -10.3718 -10.3697 -10.3204
-10.1978 -6.6829 -3.9107 -3.9086 -3.8822 -3.8816 -3.8784 -3.8680
-0.4491 -0.3775 -0.3002 0.1174 0.2088 0.3934 0.4350 0.6000
0.6001 1.3242 1.4697 1.6108 1.6513 1.7429 1.7861 1.8655
1.9947 2.0069 2.1590 2.1656 2.4852 2.8177 3.3708 6.0336
6.2768 6.5180 7.8727 8.7316 9.3075 9.3514 9.4732 9.6330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.8067 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1732 0.0000 0.9000 ( 15292 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8269 -10.4245 -10.3742 -10.3602 -10.2977
-10.2011 -6.6865 -3.9111 -3.9108 -3.8877 -3.8805 -3.8795 -3.8739
-0.6066 -0.4440 -0.3105 0.0780 0.4158 0.4691 0.5844 0.5965
0.6117 1.3090 1.4565 1.5884 1.5995 1.7838 1.8618 1.9277
2.0096 2.0162 2.1607 2.1712 2.4670 2.7431 3.2201 5.8992
6.1980 6.6090 8.1557 8.6457 9.2073 9.2617 9.3864 9.5801
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0805 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2887 0.0408 0.9000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8315 -10.4520 -10.3690 -10.3477 -10.2698
-10.2101 -6.6896 -3.9134 -3.9096 -3.8953 -3.8853 -3.8806 -3.8764
-0.7671 -0.5466 -0.3820 0.1960 0.4564 0.5535 0.5855 0.7656
0.8599 1.2710 1.4354 1.5386 1.6235 1.7922 1.9368 1.9961
2.0337 2.0409 2.1648 2.1945 2.4041 2.5836 2.9997 5.5289
6.3223 6.7831 8.4102 8.6712 9.1038 9.1646 9.1978 9.4010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4041 0.0816 0.9000 ( 15267 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1075 -10.8337 -10.4770 -10.3575 -10.3372 -10.2484
-10.2228 -6.6912 -3.9143 -3.9104 -3.9021 -3.8924 -3.8826 -3.8726
-0.8852 -0.6100 -0.4943 0.4077 0.5085 0.5488 0.5774 0.9559
1.0687 1.2710 1.4236 1.5221 1.6449 1.7537 1.9551 1.9877
2.0826 2.0913 2.1882 2.2270 2.3240 2.4671 2.7626 5.1444
6.5574 6.9268 8.3768 8.8311 8.9568 9.0747 9.1456 9.3386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5196 0.1225 0.9000 ( 15256 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1076 -10.8327 -10.4933 -10.3451 -10.3329 -10.2374
-10.2339 -6.6905 -3.9131 -3.9122 -3.9056 -3.8991 -3.8793 -3.8703
-0.9495 -0.6314 -0.5765 0.5064 0.5455 0.5560 0.7041 1.0282
1.0808 1.3648 1.4040 1.5243 1.6346 1.6723 1.9440 1.9483
2.1328 2.1502 2.2248 2.2394 2.2922 2.4207 2.5926 4.8877
6.7843 6.9835 8.3628 8.7169 8.9701 9.0435 9.2530 9.3082
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5196-0.2449 0.9000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8289 -10.4980 -10.3384 -10.3369 -10.2428
-10.2318 -6.6879 -3.9121 -3.9076 -3.9054 -3.9030 -3.8753 -3.8709
-0.9552 -0.6145 -0.6087 0.5109 0.5497 0.5603 0.8651 0.9678
1.0403 1.2885 1.4118 1.5076 1.6162 1.6829 1.9360 1.9461
2.1458 2.1624 2.2141 2.2326 2.2622 2.4609 2.5904 4.8520
6.9120 6.9363 8.4470 8.6865 9.0265 9.0760 9.2443 9.3027
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4041-0.2041 0.9000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8237 -10.4900 -10.3481 -10.3419 -10.2461
-10.2310 -6.6843 -3.9072 -3.9066 -3.8999 -3.8996 -3.8737 -3.8735
-0.9042 -0.5973 -0.5469 0.5057 0.5291 0.5645 0.7316 0.7616
1.0905 1.3277 1.3624 1.5524 1.5577 1.6891 1.9364 1.9639
2.0735 2.1344 2.1728 2.2377 2.2722 2.4404 2.8217 5.0529
6.7842 6.9029 8.6226 8.7835 8.9577 9.2418 9.2435 9.3009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2887-0.1633 0.9000 ( 15270 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8190 -10.4699 -10.3607 -10.3540 -10.2600
-10.2215 -6.6812 -3.9073 -3.8985 -3.8976 -3.8914 -3.8745 -3.8743
-0.8086 -0.5216 -0.4451 0.4122 0.4659 0.5065 0.5819 0.5994
1.0435 1.2815 1.4066 1.5168 1.6227 1.6991 1.9000 1.9848
2.0138 2.0781 2.1568 2.2320 2.2945 2.4800 3.0938 5.4145
6.5908 6.7501 8.6548 8.8113 9.0250 9.2956 9.3929 9.4182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0464 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1732-0.1225 0.9000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0577-0.0816 0.9000 ( 15284 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1085 -17.1074 -10.8176 -10.4133 -10.3747 -10.3733 -10.3103
-10.2008 -6.6803 -3.9073 -3.9071 -3.8830 -3.8814 -3.8787 -3.8667
-0.5518 -0.3011 -0.1915 0.0021 0.1417 0.4058 0.5594 0.5921
0.6035 1.3184 1.4486 1.6675 1.6839 1.6986 1.7021 1.8941
1.9975 2.0054 2.1593 2.1697 2.4656 2.7458 3.4103 6.1100
6.2338 6.4994 7.9281 8.8188 9.3611 9.4128 9.5421 9.6907
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6657 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.8000 ( 15290 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1075 -10.8158 -10.4365 -10.3734 -10.3635 -10.2938
-10.2065 -6.6792 -3.9086 -3.9008 -3.8866 -3.8845 -3.8775 -3.8682
-0.6121 -0.4769 -0.2070 0.0823 0.3353 0.4230 0.5899 0.5948
0.6694 1.3112 1.4254 1.6101 1.6476 1.6933 1.8024 1.9220
1.9857 2.0328 2.1534 2.1830 2.4110 2.6738 3.3356 5.8422
6.4717 6.5072 8.1417 8.8709 9.2843 9.4575 9.4634 9.7112
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9138 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.0408 0.8000 ( 15276 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8166 -10.4412 -10.3704 -10.3672 -10.2836
-10.2096 -6.6797 -3.9070 -3.9016 -3.8894 -3.8847 -3.8768 -3.8701
-0.6870 -0.3890 -0.3134 0.1688 0.2697 0.4421 0.5769 0.6001
0.8161 1.3033 1.4147 1.5872 1.6511 1.7016 1.8020 1.9563
1.9967 2.0331 2.1564 2.1928 2.3990 2.5933 3.3107 5.8282
6.3927 6.5598 8.2731 8.8658 9.2934 9.4090 9.4600 9.6087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.0816 0.8000 ( 15306 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6810 -3.9038 -3.9027 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2896 6.7361 8.5389 8.8275 9.2843 9.2920 9.3446 9.4740
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0830 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.1225 0.8000 ( 15265 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1083 -17.1077 -10.8211 -10.4718 -10.3688 -10.3444 -10.2503
-10.2273 -6.6826 -3.9046 -3.9033 -3.9011 -3.8872 -3.8780 -3.8748
-0.8439 -0.5781 -0.3590 0.2151 0.5146 0.5244 0.5822 0.7652
1.1332 1.3268 1.3589 1.5433 1.5660 1.6800 1.9397 1.9948
2.0181 2.0825 2.1581 2.2276 2.2970 2.4263 3.0304 5.4257
6.4174 6.8921 8.6967 8.8186 9.0331 9.2236 9.3369 9.4097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0217 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.1633 0.8000 ( 15255 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6839 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5147 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8699 5.1597
6.6360 6.9454 8.6459 8.8485 8.9201 9.2229 9.3128 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0011 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774-0.2041 0.8000 ( 15268 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8237 -10.4900 -10.3481 -10.3419 -10.2461
-10.2310 -6.6843 -3.9072 -3.9066 -3.8999 -3.8996 -3.8737 -3.8735
-0.9042 -0.5973 -0.5469 0.5057 0.5291 0.5645 0.7316 0.7616
1.0905 1.3277 1.3624 1.5524 1.5577 1.6891 1.9364 1.9639
2.0735 2.1344 2.1728 2.2377 2.2722 2.4404 2.8217 5.0529
6.7842 6.9029 8.6226 8.7835 8.9577 9.2418 9.2435 9.3009
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0004 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5774-0.4082 0.0000 ( 15284 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1087 -17.1073 -10.8206 -10.3749 -10.3749 -10.3731 -10.3517
-10.1946 -6.6823 -3.9101 -3.9101 -3.8801 -3.8801 -3.8783 -3.8653
-0.3113 -0.3113 -0.1749 -0.0062 0.0145 0.3235 0.3803 0.6033
0.6033 1.3360 1.4857 1.6943 1.6943 1.6976 1.6976 1.8157
1.9947 1.9947 2.1608 2.1608 2.5067 2.8820 3.4507 6.1982
6.1982 6.5260 7.6382 8.7407 9.3494 9.3695 9.5222 9.6304
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0015 0.5142 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.6928-0.3674 0.0000 ( 15288 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1073 -10.8216 -10.4072 -10.3718 -10.3697 -10.3204
-10.1978 -6.6829 -3.9107 -3.9086 -3.8822 -3.8816 -3.8784 -3.8680
-0.4491 -0.3775 -0.3002 0.1174 0.2088 0.3934 0.4350 0.6000
0.6001 1.3242 1.4697 1.6108 1.6513 1.7429 1.7861 1.8655
1.9947 2.0069 2.1590 2.1656 2.4852 2.8177 3.3708 6.0336
6.2768 6.5180 7.8727 8.7316 9.3075 9.3514 9.4732 9.6330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0003 0.8067 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.8083-0.3266 0.0000 ( 15282 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1086 -17.1074 -10.8240 -10.4458 -10.3630 -10.3597 -10.2856
-10.2067 -6.6845 -3.9119 -3.9053 -3.8888 -3.8879 -3.8756 -3.8740
-0.6683 -0.4810 -0.4334 0.3277 0.4293 0.4781 0.5928 0.6118
0.6707 1.2846 1.4531 1.5277 1.6561 1.7592 1.8814 1.9502
2.0035 2.0382 2.1588 2.1804 2.4138 2.6729 3.1589 5.6174
6.4769 6.6365 8.3125 8.6927 9.1984 9.2795 9.2880 9.5893
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0752 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.9238-0.2858 0.0000 ( 15269 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1084 -17.1076 -10.8268 -10.4774 -10.3506 -10.3472 -10.2590
-10.2194 -6.6864 -3.9128 -3.9045 -3.8980 -3.8955 -3.8775 -3.8725
-0.8442 -0.5635 -0.5409 0.4787 0.5423 0.5448 0.6235 0.7923
0.9157 1.2399 1.4616 1.4743 1.6718 1.7381 1.9312 1.9802
2.0551 2.0891 2.1754 2.2059 2.3104 2.5449 2.8755 5.1817
6.7179 6.8033 8.5229 8.7932 8.9561 9.1789 9.1797 9.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0013 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-1.0392-0.2449 0.0000 ( 15273 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1082 -17.1078 -10.8289 -10.4980 -10.3384 -10.3369 -10.2428
-10.2318 -6.6879 -3.9121 -3.9076 -3.9054 -3.9030 -3.8753 -3.8709
-0.9552 -0.6145 -0.6087 0.5109 0.5497 0.5603 0.8651 0.9678
1.0403 1.2885 1.4118 1.5076 1.6162 1.6829 1.9360 1.9461
2.1458 2.1624 2.2141 2.2326 2.2622 2.4609 2.5904 4.8520
6.9120 6.9363 8.4470 8.6865 9.0265 9.0760 9.2443 9.3027
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.6124 0.0000 ( 15310 PWs) bands (ev):
-86.7242 -50.2121 -50.2121 -50.2121 -19.4504 -19.4504 -19.4247 -19.4247
-19.4247 -17.1080 -17.1080 -10.8297 -10.5052 -10.3329 -10.3329 -10.2374
-10.2374 -6.6884 -3.9095 -3.9095 -3.9083 -3.9083 -3.8722 -3.8718
-0.9930 -0.6317 -0.6317 0.5159 0.5585 0.5585 1.0287 1.0287
1.0488 1.3672 1.3672 1.5117 1.5117 1.6896 1.9350 1.9350
2.2141 2.2225 2.2383 2.2383 2.2458 2.4262 2.4262 4.7259
6.9867 6.9867 8.4124 8.6023 9.0365 9.0365 9.2464 9.2464
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 3.4824 ev
Writing output data file orig.save
init_run : 3.68s CPU 4.00s WALL ( 1 calls)
electrons : 12247.49s CPU 12619.10s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.23s CPU 0.26s WALL ( 1 calls)
Called by electrons:
c_bands : 12247.45s CPU 12619.06s WALL ( 1 calls)
v_of_rho : 0.19s CPU 0.20s WALL ( 1 calls)
v_h : 0.02s CPU 0.02s WALL ( 1 calls)
v_xc : 0.17s CPU 0.19s WALL ( 1 calls)
newd : 2.35s CPU 2.47s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 1.76s CPU 1.90s WALL ( 282 calls)
cegterg : 11974.94s CPU 12337.06s WALL ( 1550 calls)
Called by sum_band:
Called by *egterg:
h_psi : 5535.54s CPU 5763.70s WALL ( 31523 calls)
s_psi : 1458.08s CPU 1461.64s WALL ( 31523 calls)
g_psi : 7.57s CPU 7.65s WALL ( 29691 calls)
cdiaghg : 549.77s CPU 552.45s WALL ( 29973 calls)
cegterg:over : 1950.53s CPU 2008.75s WALL ( 29691 calls)
cegterg:upda : 1267.34s CPU 1269.98s WALL ( 29691 calls)
cegterg:last : 1274.47s CPU 1277.24s WALL ( 3756 calls)
Called by h_psi:
h_psi:vloc : 2588.33s CPU 2786.32s WALL ( 31523 calls)
h_psi:vnl : 2922.84s CPU 2952.23s WALL ( 31523 calls)
add_vuspsi : 1470.65s CPU 1474.43s WALL ( 31523 calls)
General routines
calbec : 1451.98s CPU 1477.62s WALL ( 31523 calls)
fft : 0.15s CPU 0.21s WALL ( 13 calls)
ffts : 0.01s CPU 0.01s WALL ( 1 calls)
fftw : 1922.58s CPU 2091.35s WALL ( 1222146 calls)
interpolate : 0.02s CPU 0.02s WALL ( 1 calls)
davcio : 0.18s CPU 1.05s WALL ( 282 calls)
Parallel routines
fft_scatter : 966.62s CPU 1086.70s WALL ( 1222160 calls)
PWSCF : 3h24m CPU 3h30m WALL
This run was terminated on: 15:14:57 19Jul2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&CONTROL
calculation = 'scf'
etot_conv_thr = 1.0000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './outOrig/'
prefix = 'orig'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 3.6000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 0
nat = 10
nosym = .false.
ntyp = 4
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 2.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Ag 107.8682 Ag_ONCV_PBEsol-1.0.upf
Bi 208.9804 bi_pbesol_v1.uspp.F.UPF
Br 79.904 br_pbesol_v1.4.uspp.F.UPF
Cs 132.9054519 cs_pbesol_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
Cs 0.2500000000 0.2500000000 0.2500000000
Cs 0.7500000000 0.7500000000 0.7500000000
Ag 0.5000000000 0.5000000000 0.5000000000
Bi 0.0000000000 0.0000000000 0.0000000000
Br 0.2508060000 0.7491940000 0.2508060000
Br 0.2508060000 0.2508060000 0.7491940000
Br 0.7491940000 0.2508060000 0.7491940000
Br 0.2508060000 0.7491940000 0.7491940000
Br 0.7491940000 0.2508060000 0.2508060000
Br 0.7491940000 0.7491940000 0.2508060000
K_POINTS automatic
5 5 5 0 0 0
CELL_PARAMETERS angstrom
2.3450386024 6.6327707915 4.0617260050
2.3450386024 6.6327707915 -4.0617260050
-4.6900772047 6.6327707915 -0.0000000000
-------------- next part --------------
--------------------------------------------------------------------------
[[19048,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: 109
Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
Program PWSCF v.5.1 starts on 19Jul2022 at 10:56:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 7 processors
R & G space division: proc/nbgrp/npool/nimage = 7
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 835 464 130 42157 17485 2561
Max 836 465 131 42158 17501 2563
Sum 5851 3253 913 295101 122445 17933
bravais-lattice index = 0
lattice parameter (alat) = 15.3511 a.u.
unit-cell volume = 2558.0172 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
number of electrons = 94.00
number of Kohn-Sham states= 56
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 360.0000 Ry
convergence threshold = 2.0E-09
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0)
celldm(1)= 15.351100 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.288675 0.816497 0.500000 )
a(2) = ( 0.288675 0.816497 -0.500000 )
a(3) = ( -0.577350 0.816497 -0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.577350 0.408248 1.000000 )
b(2) = ( 0.577350 0.408248 -1.000000 )
b(3) = ( -1.154701 0.408248 0.000000 )
PseudoPot. # 1 for Ag read from file:
./pseudo/Ag_ONCV_PBEsol-1.0.upf
MD5 check sum: be0296cafe7c2d67c3292db0cbbac4d1
Pseudo is Norm-conserving, Zval = 19.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1380 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for Bi read from file:
./pseudo/bi_pbesol_v1.uspp.F.UPF
MD5 check sum: 588b87649a5c12ad5a0392deab1dcc00
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 3 for Br read from file:
./pseudo/br_pbesol_v1.4.uspp.F.UPF
MD5 check sum: 7bf6084e715f6bfd1944787c04c43e72
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 879 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
PseudoPot. # 4 for Cs read from file:
./pseudo/cs_pbesol_v1.uspp.F.UPF
MD5 check sum: ae4559e5c840913b791237f814e2d884
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 905 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.500 1.500 1.500
1.500 1.500
atomic species valence mass pseudopotential
Ag 19.00 107.86820 Ag( 1.00)
Bi 15.00 208.98040 Bi( 1.00)
Br 7.00 79.90400 Br( 1.00)
Cs 9.00 132.90545 Cs( 1.00)
4 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
point group C_2h (2/m)
there are 4 classes
the character table:
E C2 i s_h
A_g 1.00 1.00 1.00 1.00
B_g 1.00 -1.00 1.00 -1.00
A_u 1.00 1.00 -1.00 -1.00
B_u 1.00 -1.00 -1.00 1.00
the symmetry operations in each class:
E 1
C2 2
i 3
s_h 4
Cartesian axes
site n. atom positions (alat units)
1 Cs tau( 1) = ( 0.0000000 0.6123724 0.0000000 )
2 Cs tau( 2) = ( 0.0000000 1.8371173 0.0000000 )
3 Ag tau( 3) = ( 0.0000000 1.2247449 0.0000000 )
4 Bi tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
5 Br tau( 5) = ( 0.1438722 1.0212788 -0.2491940 )
6 Br tau( 6) = ( -0.2877444 1.0212788 0.0000000 )
7 Br tau( 7) = ( -0.1438722 1.4282109 0.2491940 )
8 Br tau( 8) = ( -0.1438722 1.4282109 -0.2491940 )
9 Br tau( 9) = ( 0.1438722 1.0212788 0.2491940 )
10 Br tau( 10) = ( 0.2877444 1.4282109 0.0000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Cs tau( 1) = ( 0.2500000 0.2500000 0.2500000 )
2 Cs tau( 2) = ( 0.7500000 0.7500000 0.7500000 )
3 Ag tau( 3) = ( 0.5000000 0.5000000 0.5000000 )
4 Bi tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
5 Br tau( 5) = ( 0.2508060 0.7491940 0.2508060 )
6 Br tau( 6) = ( 0.2508060 0.2508060 0.7491940 )
7 Br tau( 7) = ( 0.7491940 0.2508060 0.7491940 )
8 Br tau( 8) = ( 0.2508060 0.7491940 0.7491940 )
9 Br tau( 9) = ( 0.7491940 0.2508060 0.2508060 )
10 Br tau( 10) = ( 0.7491940 0.7491940 0.2508060 )
number of k points= 39 Marzari-Vanderbilt smearing, width (Ry)= 0.0147
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
k( 2) = ( -0.2309401 0.0816497 0.0000000), wk = 0.0320000
k( 3) = ( -0.4618802 0.1632993 0.0000000), wk = 0.0320000
k( 4) = ( 0.1154701 0.0816497 -0.2000000), wk = 0.0640000
k( 5) = ( -0.1154701 0.1632993 -0.2000000), wk = 0.0640000
k( 6) = ( -0.3464102 0.2449490 -0.2000000), wk = 0.0640000
k( 7) = ( 0.5773503 -0.0816497 -0.2000000), wk = 0.0640000
k( 8) = ( 0.3464102 -0.0000000 -0.2000000), wk = 0.0640000
k( 9) = ( 0.2309401 0.1632993 -0.4000000), wk = 0.0640000
k( 10) = ( 0.0000000 0.2449490 -0.4000000), wk = 0.0640000
k( 11) = ( -0.2309401 0.3265986 -0.4000000), wk = 0.0640000
k( 12) = ( 0.6928203 -0.0000000 -0.4000000), wk = 0.0640000
k( 13) = ( 0.4618802 0.0816497 -0.4000000), wk = 0.0640000
k( 14) = ( 0.2309401 0.1632993 0.0000000), wk = 0.0320000
k( 15) = ( 0.0000000 0.2449490 0.0000000), wk = 0.0320000
k( 16) = ( -0.2309401 0.3265986 0.0000000), wk = 0.0320000
k( 17) = ( 0.6928203 -0.0000000 0.0000000), wk = 0.0320000
k( 18) = ( 0.4618802 0.0816497 0.0000000), wk = 0.0320000
k( 19) = ( 0.3464102 0.2449490 -0.2000000), wk = 0.0640000
k( 20) = ( 0.1154701 0.3265986 -0.2000000), wk = 0.0640000
k( 21) = ( -0.1154701 0.4082483 -0.2000000), wk = 0.0640000
k( 22) = ( 0.8082904 0.0816497 -0.2000000), wk = 0.0640000
k( 23) = ( 0.5773503 0.1632993 -0.2000000), wk = 0.0640000
k( 24) = ( -0.1154701 -0.0816497 0.6000000), wk = 0.0640000
k( 25) = ( -0.3464102 0.0000000 0.6000000), wk = 0.0640000
k( 26) = ( -0.5773503 0.0816497 0.6000000), wk = 0.0640000
k( 27) = ( 0.3464102 -0.2449490 0.6000000), wk = 0.0640000
k( 28) = ( 0.1154701 -0.1632993 0.6000000), wk = 0.0640000
k( 29) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0320000
k( 30) = ( -0.2309401 0.0816497 0.4000000), wk = 0.0640000
k( 31) = ( -0.4618802 0.1632993 0.4000000), wk = 0.0640000
k( 32) = ( 0.4618802 0.3265986 0.0000000), wk = 0.0320000
k( 33) = ( 0.2309401 0.4082483 0.0000000), wk = 0.0320000
k( 34) = ( 0.0000000 0.4898979 0.0000000), wk = 0.0320000
k( 35) = ( 0.9237604 0.1632993 0.0000000), wk = 0.0320000
k( 36) = ( 0.6928203 0.2449490 0.0000000), wk = 0.0320000
k( 37) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0320000
k( 38) = ( -0.2309401 0.0816497 0.8000000), wk = 0.0640000
k( 39) = ( -0.4618802 0.1632993 0.8000000), wk = 0.0640000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0320000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0320000
k( 4) = ( -0.0000000 0.2000000 0.0000000), wk = 0.0640000
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0640000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000
k( 7) = ( -0.0000000 0.2000000 -0.4000000), wk = 0.0640000
k( 8) = ( -0.0000000 0.2000000 -0.2000000), wk = 0.0640000
k( 9) = ( -0.0000000 0.4000000 0.0000000), wk = 0.0640000
k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0640000
k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0640000
k( 12) = ( -0.0000000 0.4000000 -0.4000000), wk = 0.0640000
k( 13) = ( -0.0000000 0.4000000 -0.2000000), wk = 0.0640000
k( 14) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000
k( 15) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000
k( 16) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000
k( 17) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0320000
k( 18) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0320000
k( 19) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0640000
k( 20) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0640000
k( 21) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000
k( 22) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0640000
k( 23) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0640000
k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0640000
k( 25) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0640000
k( 26) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0640000
k( 27) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0640000
k( 28) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0640000
k( 29) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0320000
k( 30) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0640000
k( 31) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0640000
k( 32) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000
k( 33) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000
k( 34) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000
k( 35) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0320000
k( 36) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0320000
k( 37) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0320000
k( 38) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0640000
k( 39) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0640000
Dense grid: 295101 G-vectors FFT dimensions: ( 96, 96, 96)
Smooth grid: 122445 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.87 Mb ( 2191, 56)
NL pseudopotentials 6.02 Mb ( 2191, 180)
Each V/rho on FFT grid 1.97 Mb ( 129024)
Each G-vector array 0.32 Mb ( 42158)
G-vector shells 0.02 Mb ( 3111)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 7.49 Mb ( 2191, 224)
Each subspace H/S matrix 0.77 Mb ( 224, 224)
Each <psi_i|beta_j> matrix 0.15 Mb ( 180, 56)
Arrays for rho mixing 15.75 Mb ( 129024, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.041800
starting charge 92.92410, renormalised to 94.00000
negative rho (up, down): 4.228E-02 0.000E+00
Starting wfc are 69 randomized atomic wfcs
total cpu time spent up to now is 42.8 secs
per-process dynamical memory: 126.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.14E-04, avg # of iterations = 5.5
negative rho (up, down): 4.162E-02 0.000E+00
total cpu time spent up to now is 280.5 secs
total energy = -841.79465350 Ry
Harris-Foulkes estimate = -841.99572042 Ry
estimated scf accuracy < 0.37725026 Ry
iteration # 2 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.01E-04, avg # of iterations = 3.0
negative rho (up, down): 4.117E-02 0.000E+00
total cpu time spent up to now is 396.8 secs
total energy = -841.86085519 Ry
Harris-Foulkes estimate = -841.89740850 Ry
estimated scf accuracy < 0.08521208 Ry
iteration # 3 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.07E-05, avg # of iterations = 2.6
negative rho (up, down): 4.115E-02 0.000E+00
total cpu time spent up to now is 493.7 secs
total energy = -841.87567165 Ry
Harris-Foulkes estimate = -841.87756203 Ry
estimated scf accuracy < 0.00880619 Ry
iteration # 4 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 9.37E-06, avg # of iterations = 10.4
negative rho (up, down): 4.108E-02 0.000E+00
total cpu time spent up to now is 645.1 secs
total energy = -841.87699676 Ry
Harris-Foulkes estimate = -841.87734400 Ry
estimated scf accuracy < 0.00197263 Ry
iteration # 5 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.10E-06, avg # of iterations = 2.1
negative rho (up, down): 4.107E-02 0.000E+00
total cpu time spent up to now is 752.2 secs
total energy = -841.87732131 Ry
Harris-Foulkes estimate = -841.87736693 Ry
estimated scf accuracy < 0.00027427 Ry
iteration # 6 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.92E-07, avg # of iterations = 2.0
negative rho (up, down): 4.106E-02 0.000E+00
total cpu time spent up to now is 847.4 secs
total energy = -841.87736671 Ry
Harris-Foulkes estimate = -841.87736320 Ry
estimated scf accuracy < 0.00001338 Ry
iteration # 7 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.42E-08, avg # of iterations = 4.2
negative rho (up, down): 4.106E-02 0.000E+00
total cpu time spent up to now is 1039.8 secs
total energy = -841.87738085 Ry
Harris-Foulkes estimate = -841.87738132 Ry
estimated scf accuracy < 0.00000349 Ry
iteration # 8 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.72E-09, avg # of iterations = 3.0
negative rho (up, down): 4.106E-02 0.000E+00
total cpu time spent up to now is 1147.5 secs
total energy = -841.87738174 Ry
Harris-Foulkes estimate = -841.87738148 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 9 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.95E-10, avg # of iterations = 5.8
negative rho (up, down): 4.106E-02 0.000E+00
total cpu time spent up to now is 1315.0 secs
total energy = -841.87738187 Ry
Harris-Foulkes estimate = -841.87738184 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 10 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.33E-11, avg # of iterations = 3.0
negative rho (up, down): 4.106E-02 0.000E+00
total cpu time spent up to now is 1436.9 secs
total energy = -841.87738189 Ry
Harris-Foulkes estimate = -841.87738189 Ry
estimated scf accuracy < 5.6E-09 Ry
iteration # 11 ecut= 50.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.95E-12, avg # of iterations = 3.4
negative rho (up, down): 4.106E-02 0.000E+00
total cpu time spent up to now is 1558.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 15353 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1104 -17.1061 -10.9234 -10.3690 -10.3690 -10.3690 -10.1971
-10.1971 -6.7771 -3.9490 -3.9490 -3.9490 -3.8992 -3.8992 -3.8992
-0.3906 -0.3906 -0.3906 0.0171 0.0171 0.4916 0.4916 0.4916
0.6891 1.6271 1.6271 1.6271 1.9716 1.9716 1.9716 2.1278
2.1278 2.1278 2.5206 2.5206 2.5206 2.8871 2.8871 5.7535
5.7535 5.7535 7.0520 8.2254 8.2254 8.3068 8.7298 9.2662
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0031 1.0031 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.0816 0.0000 ( 15283 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1099 -17.1064 -10.8968 -10.4105 -10.3588 -10.3588 -10.2088
-10.2088 -6.7465 -3.9391 -3.9391 -3.9261 -3.8985 -3.8985 -3.8864
-0.6597 -0.5119 -0.5119 0.2880 0.2880 0.4927 0.5159 0.5159
0.9797 1.5642 1.5762 1.5762 1.9491 1.9491 2.0186 2.1180
2.1400 2.1400 2.3342 2.3342 2.4623 2.6361 2.6361 5.3753
6.1857 6.1857 7.4423 8.4422 8.4424 8.4951 8.9234 9.2330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.1633 0.0000 ( 15268 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1087 -17.1074 -10.8416 -10.4892 -10.3376 -10.3376 -10.2324
-10.2324 -6.6969 -3.9182 -3.9182 -3.9024 -3.9024 -3.8844 -3.8696
-0.9515 -0.6179 -0.6179 0.5095 0.5493 0.5493 0.8288 0.8288
1.0711 1.4656 1.4656 1.6548 1.6548 1.6577 1.9406 1.9406
2.1457 2.1895 2.2220 2.2220 2.3172 2.4562 2.4562 4.8224
6.8642 6.8642 8.1862 8.6706 8.8929 8.8932 9.2716 9.3259
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155 0.0816-0.2000 ( 15283 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1099 -17.1064 -10.8968 -10.4105 -10.3588 -10.3588 -10.2088
-10.2088 -6.7465 -3.9391 -3.9391 -3.9261 -3.8985 -3.8985 -3.8864
-0.6597 -0.5119 -0.5119 0.2880 0.2880 0.4927 0.5159 0.5159
0.9797 1.5642 1.5762 1.5762 1.9491 1.9491 2.0186 2.1180
2.1400 2.1400 2.3342 2.3342 2.4623 2.6361 2.6361 5.3753
6.1857 6.1857 7.4423 8.4422 8.4423 8.4951 8.9234 9.2330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.1633-0.2000 ( 15265 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1098 -17.1065 -10.8895 -10.3892 -10.3710 -10.3710 -10.2310
-10.1962 -6.7391 -3.9356 -3.9356 -3.9207 -3.8926 -3.8926 -3.8918
-0.7358 -0.3664 -0.3664 0.0162 0.2316 0.4560 0.5376 0.5376
1.1323 1.5574 1.5574 1.5742 1.9157 1.9185 1.9808 1.9808
2.1215 2.1215 2.3304 2.3304 2.4292 2.5158 2.8853 5.9226
5.9226 5.9745 7.5730 8.4555 8.5561 8.5868 9.0462 9.3132
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0030 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.2449-0.2000 ( 15264 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7003 -3.9203 -3.9167 -3.8950 -3.8912 -3.8895 -3.8756
-0.7971 -0.5226 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6687 2.7497 5.3729
6.3934 6.6943 8.1814 8.6982 8.9474 8.9525 9.1312 9.3783
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774-0.0816-0.2000 ( 15255 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6838 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5146 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8700 5.1597
6.6361 6.9455 8.6459 8.8485 8.9201 9.2229 9.3129 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0021 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464-0.0000-0.2000 ( 15277 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1092 -17.1069 -10.8610 -10.4447 -10.3722 -10.3367 -10.2329
-10.2159 -6.7123 -3.9251 -3.9231 -3.9018 -3.9017 -3.8866 -3.8809
-0.8484 -0.6211 -0.3379 0.0922 0.4982 0.5330 0.5503 0.7902
1.1494 1.4594 1.5593 1.5770 1.6838 1.8665 2.0040 2.0178
2.0883 2.0994 2.2368 2.2734 2.4003 2.4225 2.6305 5.4137
6.0739 6.8036 7.9502 8.7196 8.7829 8.7916 9.0351 9.4045
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.1633-0.4000 ( 15268 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1087 -17.1074 -10.8416 -10.4892 -10.3376 -10.3376 -10.2324
-10.2324 -6.6969 -3.9182 -3.9182 -3.9024 -3.9024 -3.8844 -3.8696
-0.9515 -0.6179 -0.6179 0.5095 0.5493 0.5493 0.8288 0.8288
1.0711 1.4656 1.4656 1.6548 1.6548 1.6577 1.9406 1.9406
2.1457 2.1895 2.2220 2.2220 2.3172 2.4562 2.4562 4.8224
6.8642 6.8642 8.1862 8.6706 8.8929 8.8931 9.2716 9.3260
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2449-0.4000 ( 15264 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7003 -3.9203 -3.9167 -3.8950 -3.8912 -3.8895 -3.8756
-0.7971 -0.5226 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6687 2.7497 5.3729
6.3934 6.6943 8.1814 8.6982 8.9474 8.9525 9.1312 9.3783
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.3266-0.4000 ( 15280 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1088 -17.1072 -10.8309 -10.3926 -10.3743 -10.3743 -10.3168
-10.1948 -6.6892 -3.9139 -3.9139 -3.8819 -3.8819 -3.8802 -3.8735
-0.5080 -0.3202 -0.3202 0.0148 0.2439 0.3920 0.5655 0.5968
0.5968 1.3399 1.4977 1.5794 1.5794 1.8299 1.8568 1.8568
2.0090 2.0090 2.1625 2.1625 2.5080 2.8825 3.2461 6.1615
6.1615 6.3589 7.9742 8.5763 9.1749 9.2255 9.3747 9.5300
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0028 1.0369 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928-0.0000-0.4000 ( 15290 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1084 -17.1075 -10.8158 -10.4365 -10.3734 -10.3636 -10.2938
-10.2065 -6.6791 -3.9087 -3.9009 -3.8866 -3.8845 -3.8775 -3.8682
-0.6121 -0.4769 -0.2070 0.0823 0.3353 0.4230 0.5899 0.5948
0.6694 1.3112 1.4255 1.6101 1.6476 1.6933 1.8024 1.9220
1.9857 2.0328 2.1534 2.1830 2.4110 2.6739 3.3356 5.8422
6.4718 6.5073 8.1417 8.8710 9.2844 9.4575 9.4634 9.7112
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8262 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619 0.0816-0.4000 ( 15255 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6838 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5146 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8700 5.1597
6.6361 6.9455 8.6459 8.8485 8.9201 9.2229 9.3129 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0021 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.1633 0.0000 ( 15265 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1098 -17.1065 -10.8895 -10.3892 -10.3710 -10.3710 -10.2310
-10.1962 -6.7391 -3.9356 -3.9356 -3.9207 -3.8926 -3.8926 -3.8918
-0.7358 -0.3664 -0.3664 0.0162 0.2316 0.4560 0.5376 0.5376
1.1323 1.5574 1.5574 1.5742 1.9157 1.9185 1.9808 1.9808
2.1215 2.1215 2.3304 2.3304 2.4292 2.5158 2.8853 5.9226
5.9226 5.9745 7.5730 8.4555 8.5561 8.5868 9.0461 9.3128
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0030 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2449 0.0000 ( 15283 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1099 -17.1064 -10.8968 -10.4105 -10.3588 -10.3588 -10.2088
-10.2088 -6.7465 -3.9391 -3.9391 -3.9261 -3.8985 -3.8985 -3.8864
-0.6597 -0.5119 -0.5119 0.2880 0.2880 0.4927 0.5159 0.5159
0.9797 1.5642 1.5762 1.5762 1.9491 1.9491 2.0186 2.1180
2.1400 2.1400 2.3342 2.3342 2.4623 2.6361 2.6361 5.3753
6.1857 6.1857 7.4423 8.4422 8.4423 8.4951 8.9233 9.2330
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.3266 0.0000 ( 15277 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1092 -17.1069 -10.8610 -10.4447 -10.3722 -10.3367 -10.2329
-10.2159 -6.7123 -3.9251 -3.9231 -3.9018 -3.9017 -3.8866 -3.8809
-0.8484 -0.6211 -0.3379 0.0922 0.4982 0.5330 0.5503 0.7902
1.1494 1.4594 1.5593 1.5770 1.6838 1.8665 2.0040 2.0178
2.0883 2.0994 2.2368 2.2734 2.4003 2.4225 2.6305 5.4137
6.0739 6.8036 7.9502 8.7196 8.7829 8.7916 9.0351 9.4045
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928-0.0000 0.0000 ( 15255 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6838 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5146 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8700 5.1597
6.6361 6.9455 8.6459 8.8485 8.9201 9.2229 9.3129 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0021 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619 0.0816 0.0000 ( 15264 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7003 -3.9203 -3.9167 -3.8950 -3.8912 -3.8895 -3.8756
-0.7971 -0.5226 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6687 2.7497 5.3729
6.3934 6.6943 8.1814 8.6982 8.9474 8.9525 9.1312 9.3783
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464 0.2449-0.2000 ( 15264 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7003 -3.9203 -3.9167 -3.8950 -3.8912 -3.8895 -3.8756
-0.7971 -0.5226 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6687 2.7497 5.3729
6.3934 6.6943 8.1814 8.6982 8.9474 8.9525 9.1312 9.3783
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155 0.3266-0.2000 ( 15277 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1092 -17.1069 -10.8610 -10.4447 -10.3722 -10.3367 -10.2329
-10.2159 -6.7123 -3.9251 -3.9231 -3.9018 -3.9017 -3.8866 -3.8809
-0.8484 -0.6211 -0.3379 0.0922 0.4982 0.5330 0.5503 0.7902
1.1494 1.4594 1.5593 1.5770 1.6838 1.8665 2.0040 2.0178
2.0883 2.0994 2.2368 2.2734 2.4003 2.4225 2.6305 5.4137
6.0739 6.8036 7.9502 8.7196 8.7829 8.7916 9.0351 9.4045
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155 0.4082-0.2000 ( 15264 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7003 -3.9203 -3.9167 -3.8950 -3.8912 -3.8895 -3.8756
-0.7971 -0.5226 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6687 2.7497 5.3729
6.3934 6.6943 8.1814 8.6982 8.9474 8.9525 9.1312 9.3783
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8083 0.0816-0.2000 ( 15306 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6809 -3.9038 -3.9028 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2897 6.7361 8.5389 8.8275 9.2843 9.2921 9.3446 9.4741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0737 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5774 0.1633-0.2000 ( 15306 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6809 -3.9038 -3.9028 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2897 6.7361 8.5389 8.8275 9.2843 9.2921 9.3446 9.4741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0737 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1155-0.0816 0.6000 ( 15255 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6838 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5146 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8700 5.1597
6.6361 6.9455 8.6459 8.8485 8.9201 9.2229 9.3129 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0021 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3464 0.0000 0.6000 ( 15255 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6838 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5146 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8700 5.1597
6.6361 6.9455 8.6459 8.8485 8.9201 9.2229 9.3129 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0021 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5774 0.0816 0.6000 ( 15306 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6809 -3.9038 -3.9028 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2897 6.7361 8.5389 8.8275 9.2843 9.2921 9.3446 9.4740
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0737 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3464-0.2449 0.6000 ( 15290 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1084 -17.1075 -10.8158 -10.4365 -10.3734 -10.3636 -10.2938
-10.2065 -6.6791 -3.9087 -3.9009 -3.8866 -3.8845 -3.8775 -3.8682
-0.6121 -0.4769 -0.2070 0.0823 0.3353 0.4230 0.5899 0.5948
0.6694 1.3112 1.4255 1.6101 1.6476 1.6933 1.8024 1.9220
1.9857 2.0328 2.1534 2.1830 2.4110 2.6739 3.3356 5.8422
6.4718 6.5073 8.1417 8.8710 9.2844 9.4575 9.4634 9.7112
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8262 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1155-0.1633 0.6000 ( 15306 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6809 -3.9038 -3.9028 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2897 6.7361 8.5389 8.8275 9.2843 9.2921 9.3446 9.4741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0737 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4000 ( 15277 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1092 -17.1069 -10.8610 -10.4447 -10.3722 -10.3367 -10.2329
-10.2159 -6.7123 -3.9251 -3.9231 -3.9018 -3.9017 -3.8866 -3.8809
-0.8484 -0.6211 -0.3379 0.0922 0.4982 0.5330 0.5503 0.7902
1.1494 1.4594 1.5593 1.5770 1.6838 1.8665 2.0040 2.0178
2.0883 2.0994 2.2368 2.2734 2.4003 2.4225 2.6305 5.4137
6.0739 6.8036 7.9502 8.7196 8.7829 8.7916 9.0351 9.4045
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.0816 0.4000 ( 15264 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7003 -3.9203 -3.9167 -3.8950 -3.8912 -3.8895 -3.8756
-0.7971 -0.5226 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6687 2.7497 5.3729
6.3934 6.6943 8.1814 8.6982 8.9474 8.9525 9.1312 9.3783
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.1633 0.4000 ( 15306 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6809 -3.9038 -3.9028 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2897 6.7361 8.5389 8.8275 9.2843 9.2921 9.3446 9.4741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0737 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4619 0.3266 0.0000 ( 15280 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1088 -17.1072 -10.8309 -10.3926 -10.3743 -10.3743 -10.3168
-10.1948 -6.6892 -3.9139 -3.9139 -3.8819 -3.8819 -3.8802 -3.8735
-0.5080 -0.3202 -0.3202 0.0148 0.2439 0.3920 0.5655 0.5968
0.5968 1.3399 1.4977 1.5794 1.5794 1.8299 1.8568 1.8568
2.0090 2.0090 2.1625 2.1625 2.5080 2.8825 3.2461 6.1615
6.1615 6.3589 7.9742 8.5763 9.1749 9.2255 9.3747 9.5300
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0028 1.0369 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2309 0.4082 0.0000 ( 15264 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1090 -17.1071 -10.8461 -10.4493 -10.3617 -10.3474 -10.2604
-10.2074 -6.7003 -3.9203 -3.9167 -3.8950 -3.8912 -3.8895 -3.8756
-0.7971 -0.5226 -0.4912 0.3115 0.4513 0.5534 0.5782 0.6165
1.1238 1.2998 1.4943 1.5001 1.6168 1.8545 1.9506 2.0275
2.0664 2.0836 2.1791 2.1951 2.4215 2.6687 2.7497 5.3729
6.3934 6.6943 8.1814 8.6982 8.9474 8.9525 9.1312 9.3783
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4899 0.0000 ( 15268 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1087 -17.1074 -10.8416 -10.4892 -10.3376 -10.3376 -10.2324
-10.2324 -6.6969 -3.9182 -3.9182 -3.9024 -3.9024 -3.8844 -3.8696
-0.9515 -0.6179 -0.6179 0.5095 0.5493 0.5493 0.8288 0.8288
1.0711 1.4656 1.4656 1.6548 1.6548 1.6577 1.9406 1.9406
2.1457 2.1895 2.2220 2.2220 2.3172 2.4562 2.4562 4.8224
6.8642 6.8642 8.1862 8.6706 8.8929 8.8931 9.2716 9.3260
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.9238 0.1633 0.0000 ( 15255 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6838 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5146 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8700 5.1597
6.6361 6.9455 8.6459 8.8485 8.9201 9.2229 9.3129 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0021 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6928 0.2449 0.0000 ( 15290 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1084 -17.1075 -10.8158 -10.4365 -10.3734 -10.3636 -10.2938
-10.2065 -6.6791 -3.9087 -3.9009 -3.8866 -3.8845 -3.8775 -3.8682
-0.6121 -0.4769 -0.2070 0.0823 0.3353 0.4230 0.5899 0.5948
0.6694 1.3112 1.4255 1.6101 1.6476 1.6933 1.8024 1.9220
1.9857 2.0328 2.1534 2.1830 2.4110 2.6739 3.3356 5.8422
6.4718 6.5073 8.1417 8.8710 9.2844 9.4575 9.4634 9.7112
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8262 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.8000 ( 15290 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1084 -17.1075 -10.8158 -10.4365 -10.3734 -10.3636 -10.2938
-10.2065 -6.6791 -3.9087 -3.9009 -3.8866 -3.8845 -3.8775 -3.8682
-0.6121 -0.4769 -0.2070 0.0823 0.3353 0.4230 0.5899 0.5948
0.6694 1.3112 1.4255 1.6101 1.6476 1.6933 1.8024 1.9220
1.9857 2.0328 2.1534 2.1830 2.4110 2.6739 3.3356 5.8422
6.4718 6.5073 8.1417 8.8710 9.2844 9.4575 9.4634 9.7112
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8262 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2309 0.0816 0.8000 ( 15306 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1083 -17.1076 -10.8187 -10.4547 -10.3740 -10.3564 -10.2650
-10.2178 -6.6809 -3.9038 -3.9028 -3.8966 -3.8837 -3.8767 -3.8748
-0.7767 -0.4790 -0.2829 0.0891 0.4697 0.4773 0.5838 0.5956
1.0373 1.2915 1.3810 1.5862 1.5903 1.7036 1.8651 1.9991
2.0110 2.0423 2.1568 2.2255 2.3595 2.4473 3.2071 5.7112
6.2897 6.7361 8.5389 8.8275 9.2843 9.2921 9.3446 9.4741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0737 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4619 0.1633 0.8000 ( 15255 PWs) bands (ev):
-86.7241 -50.2121 -50.2121 -50.2121 -19.4503 -19.4503 -19.4246 -19.4246
-19.4246 -17.1081 -17.1079 -10.8230 -10.4851 -10.3574 -10.3391 -10.2455
-10.2314 -6.6838 -3.9071 -3.9037 -3.9036 -3.8937 -3.8763 -3.8730
-0.8881 -0.6114 -0.4787 0.4333 0.5146 0.5669 0.5783 0.8930
1.0825 1.3221 1.3922 1.5145 1.5724 1.6729 1.9466 1.9737
2.0517 2.1219 2.1764 2.2228 2.2630 2.4595 2.8700 5.1597
6.6361 6.9455 8.6459 8.8485 8.9201 9.2229 9.3129 9.3234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0021 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 3.4531 ev
! total energy = -841.87738189 Ry
Harris-Foulkes estimate = -841.87738189 Ry
estimated scf accuracy < 7.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -405.43860720 Ry
hartree contribution = 234.09410045 Ry
xc contribution = -269.17888809 Ry
ewald contribution = -401.35498603 Ry
smearing contrib. (-TS) = 0.00099898 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 4.106E-02 0.000E+00
atom 1 type 4 force = 0.00000007 0.00000011 0.00000000
atom 2 type 4 force = -0.00000007 -0.00000011 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 3 force = -0.00069981 0.00098970 0.00121215
atom 6 type 3 force = 0.00139963 0.00098961 0.00000000
atom 7 type 3 force = 0.00069981 -0.00098970 -0.00121215
atom 8 type 3 force = 0.00069981 -0.00098970 0.00121215
atom 9 type 3 force = -0.00069981 0.00098970 -0.00121215
atom 10 type 3 force = -0.00139963 -0.00098961 0.00000000
The non-local contrib. to forces
atom 1 type 4 force = -0.00000003 -0.00000009 0.00000000
atom 2 type 4 force = 0.00000003 0.00000009 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 5 type 3 force = 0.00295683 -0.00418149 -0.00512133
atom 6 type 3 force = -0.00591355 -0.00418147 0.00000000
atom 7 type 3 force = -0.00295683 0.00418149 0.00512133
atom 8 type 3 force = -0.00295683 0.00418149 -0.00512133
atom 9 type 3 force = 0.00295683 -0.00418149 0.00512133
atom 10 type 3 force = 0.00591355 0.00418147 0.00000000
The ionic contribution to forces
atom 1 type 4 force = -0.00000000 -0.00000000 0.00000000
atom 2 type 4 force = 0.00000000 0.00000000 -0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 5 type 3 force = 0.67128907 -0.94934611 -1.16270678
atom 6 type 3 force = -1.34257814 -0.94934611 -0.00000000
atom 7 type 3 force = -0.67128907 0.94934611 1.16270678
atom 8 type 3 force = -0.67128907 0.94934611 -1.16270678
atom 9 type 3 force = 0.67128907 -0.94934611 1.16270678
atom 10 type 3 force = 1.34257814 0.94934611 0.00000000
The local contribution to forces
atom 1 type 4 force = 0.00000009 0.00000004 0.00000000
atom 2 type 4 force = -0.00000009 -0.00000004 -0.00000000
atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 5 type 3 force = -0.67370099 0.95275727 1.16688431
atom 6 type 3 force = 1.34740201 0.95275717 0.00000000
atom 7 type 3 force = 0.67370099 -0.95275727 -1.16688431
atom 8 type 3 force = 0.67370099 -0.95275727 1.16688431
atom 9 type 3 force = -0.67370099 0.95275727 -1.16688431
atom 10 type 3 force = -1.34740201 -0.95275717 -0.00000000
The core correction contribution to forces
atom 1 type 4 force = 0.00000000 0.00000001 -0.00000000
atom 2 type 4 force = -0.00000000 -0.00000001 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 3 force = -0.00125562 0.00177573 0.00217481
atom 6 type 3 force = 0.00251126 0.00177573 0.00000000
atom 7 type 3 force = 0.00125562 -0.00177573 -0.00217481
atom 8 type 3 force = 0.00125562 -0.00177573 0.00217481
atom 9 type 3 force = -0.00125562 0.00177573 -0.00217481
atom 10 type 3 force = -0.00251126 -0.00177573 -0.00000000
The Hubbard contrib. to forces
atom 1 type 4 force = 0.00000000 0.00000000 0.00000000
atom 2 type 4 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 3 force = 0.00000000 0.00000000 0.00000000
atom 6 type 3 force = 0.00000000 0.00000000 0.00000000
atom 7 type 3 force = 0.00000000 0.00000000 0.00000000
atom 8 type 3 force = 0.00000000 0.00000000 0.00000000
atom 9 type 3 force = 0.00000000 0.00000000 0.00000000
atom 10 type 3 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 4 force = 0.00000000 0.00000015 -0.00000000
atom 2 type 4 force = -0.00000000 -0.00000015 -0.00000000
atom 3 type 1 force = -0.00000000 0.00000000 0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 5 type 3 force = 0.00001091 -0.00001570 -0.00001887
atom 6 type 3 force = -0.00002194 -0.00001572 0.00000000
atom 7 type 3 force = -0.00001091 0.00001570 0.00001887
atom 8 type 3 force = -0.00001091 0.00001570 -0.00001887
atom 9 type 3 force = 0.00001091 -0.00001570 0.00001887
atom 10 type 3 force = 0.00002194 0.00001572 -0.00000000
Total force = 0.004199 Total SCF correction = 0.000066
entering subroutine stress ...
negative rho (up, down): 4.106E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -16.47
-0.00011194 0.00000000 0.00000000 -16.47 0.00 0.00
0.00000000 -0.00011194 0.00000000 0.00 -16.47 0.00
0.00000000 0.00000000 -0.00011194 0.00 0.00 -16.47
kinetic stress (kbar) 7120.34 -0.00 -0.00
-0.00 7120.34 -0.00
0.00 0.00 7120.34
local stress (kbar) -3221.49 0.00 0.00
0.00 -3221.49 -0.00
0.00 -0.00 -3221.49
nonloc. stress (kbar) 1625.90 -0.00 0.00
-0.00 1625.90 0.00
0.00 0.00 1625.90
hartree stress (kbar) 4487.39 -0.00 -0.00
-0.00 4487.39 0.00
-0.00 0.00 4487.39
exc-cor stress (kbar) 8155.76 -0.00 0.00
-0.00 8155.76 -0.00
0.00 -0.00 8155.76
corecor stress (kbar) -10490.72 0.00 -0.00
0.00 -10490.72 0.00
-0.00 0.00 -10490.72
ewald stress (kbar) -7693.63 -0.00 0.00
-0.00 -7693.63 0.00
0.00 0.00 -7693.63
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
Writing output data file orig.save
init_run : 41.20s CPU 42.55s WALL ( 1 calls)
electrons : 1437.69s CPU 1516.05s WALL ( 1 calls)
forces : 29.29s CPU 29.85s WALL ( 1 calls)
stress : 47.54s CPU 48.91s WALL ( 1 calls)
Called by init_run:
wfcinit : 37.22s CPU 38.40s WALL ( 1 calls)
potinit : 0.54s CPU 0.58s WALL ( 1 calls)
Called by electrons:
c_bands : 1249.55s CPU 1319.54s WALL ( 12 calls)
sum_band : 160.15s CPU 167.61s WALL ( 12 calls)
v_of_rho : 2.24s CPU 2.43s WALL ( 12 calls)
v_h : 0.18s CPU 0.21s WALL ( 12 calls)
v_xc : 2.38s CPU 2.59s WALL ( 14 calls)
newd : 27.54s CPU 28.25s WALL ( 12 calls)
mix_rho : 0.44s CPU 0.44s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 6.26s CPU 6.47s WALL ( 1053 calls)
cegterg : 1235.15s CPU 1302.81s WALL ( 468 calls)
Called by sum_band:
sum_band:bec : 0.22s CPU 0.21s WALL ( 468 calls)
addusdens : 18.51s CPU 19.15s WALL ( 12 calls)
Called by *egterg:
h_psi : 702.42s CPU 737.53s WALL ( 2344 calls)
s_psi : 180.96s CPU 181.24s WALL ( 2344 calls)
g_psi : 0.68s CPU 0.75s WALL ( 1837 calls)
cdiaghg : 38.00s CPU 38.26s WALL ( 2266 calls)
cegterg:over : 153.07s CPU 160.18s WALL ( 1837 calls)
cegterg:upda : 93.29s CPU 93.42s WALL ( 1837 calls)
cegterg:last : 65.74s CPU 65.88s WALL ( 507 calls)
Called by h_psi:
h_psi:vloc : 334.33s CPU 365.31s WALL ( 2344 calls)
h_psi:vnl : 365.80s CPU 369.74s WALL ( 2344 calls)
add_vuspsi : 184.12s CPU 184.54s WALL ( 2344 calls)
General routines
calbec : 253.02s CPU 258.02s WALL ( 2890 calls)
fft : 2.64s CPU 3.49s WALL ( 217 calls)
ffts : 0.08s CPU 0.08s WALL ( 24 calls)
fftw : 296.36s CPU 328.28s WALL ( 179692 calls)
interpolate : 0.42s CPU 0.46s WALL ( 24 calls)
davcio : 0.00s CPU 0.41s WALL ( 39 calls)
Parallel routines
fft_scatter : 150.08s CPU 175.18s WALL ( 179933 calls)
PWSCF : 25m56.17s CPU 27m18.41s WALL
This run was terminated on: 11:23:32 19Jul2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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