[Pw_forum] Berry Phase calculation - THE INFLUENCE OF THE ATOMIC MODEL
Francesco Pelizza
francesco.pelizza at strath.ac.uk
Mon Sep 7 17:00:59 CEST 2015
Hi dear Users,
I am experiencing the event where the total polarization of the material
I am studying (PVDF), do not always give the same outcome if I change
the number of atoms, switching from the normal cell to a super cell
containing more atoms than the minimum.
Is always the same with the same atomic model, but is not if I change
the model !!
Here attached you can find the input file and output file of the two
atomistic models. The first is made with 12 atoms, the second with 24,
but is always PVDF in the same crystal phase, the Beta one.
in the 12 atoms model I have a result of 0.5231 C/M^2
in the 24 atoms model I have a result of -0.1683 C/M^2
Actually, I am not fully sure if I get wrong with the berry phase
calculation settings, or I am ignoring some important aspects of the
software and or the calculation that justify this, and I have to learn
how to interpret the results?
I tested QE on my machine with pervoskites and nothing goes wrong, the
results of the essential atomic models fully agree with literature.
Can you give me a hand in understanding why this is happening?
Thank you very much to anyone !!!
Francesco Pelizza
PhD student, Starthclyde, Glasgow, Scotland
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&control
prefix='bpvdf', calculation='nscf', pseudo_dir ='/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE', outdir='/home/francesco/Z_temp/grgsrgvvsdv', restart_mode='from_scratch', forc_conv_thr = 1.0d-3, disk_io='high', lberry= .true., gdir= 2, nppstr= 7,
/
&system
ibrav= 8, celldm(1)= 16.913826200, celldm(2)= 0.558410881, celldm(3)= 0.577919715, nat= 24, ntyp= 3, ecutwfc = 80.0, ecutrho= 800.0, nbnd= 120,
/
&electrons
/
ATOMIC_SPECIES
F 18.9984032 F.pbe-n-rrkjus_psl.0.1.UPF
C 12.0107 C.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C 0.000000000 0.552858103 0.000000000
C 0.500000000 0.052857646 0.000000000
C 0.000000000 0.387509246 0.250000002
C 0.500000000 0.887509005 0.249999987
F 0.123609249 0.722148412 0.000000000
F 0.876390751 0.722148412 0.000000000
F 0.623609300 0.222147919 0.000000000
F 0.376390700 0.222147919 0.000000000
H 0.098872510 0.257668524 0.250000061
H 0.901127490 0.257668524 0.250000061
H 0.401127455 0.757668244 0.249999935
H 0.598872545 0.757668244 0.249999935
C 0.000000000 0.552858000 0.500000000
C 0.500000000 0.052857665 0.500000000
C 0.000000000 0.387509246 0.749999998
C 0.500000000 0.887509005 0.750000013
F 0.123609299 0.722148182 0.500000000
F 0.876390701 0.722148182 0.500000000
F 0.623609278 0.222147994 0.500000000
F 0.376390722 0.222147994 0.500000000
H 0.098872510 0.257668524 0.749999939
H 0.901127490 0.257668524 0.749999939
H 0.401127455 0.757668244 0.750000065
H 0.598872545 0.757668244 0.750000065
K_POINTS automatic
2 7 3 0 0 0
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Program PWSCF v.5.1 starts on 24Apr2015 at 12:13:51
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
Serial version
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:
/home/francesco/Z_temp/grgsrgvvsdv/bpvdf.save/
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
Found symmetry operation: I + ( -0.5000 0.5000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 10185 4061 1185 596625 151027 23771
bravais-lattice index = 8
lattice parameter (alat) = 16.9138 a.u.
unit-cell volume = 1561.5179 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 3
number of electrons = 96.00
number of Kohn-Sham states= 120
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 800.0000 Ry
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
celldm(1)= 16.913826 celldm(2)= 0.558411 celldm(3)= 0.577920
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.558411 0.000000 )
a(3) = ( 0.000000 0.000000 0.577920 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.790796 0.000000 )
b(3) = ( 0.000000 0.000000 1.730344 )
PseudoPot. # 1 for F read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/F.pbe-n-rrkjus_psl.0.1.UPF
MD5 check sum: 04c7599644978b7d0345d67c6032d20f
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1105 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for H read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/H.pbe-rrkjus.UPF
MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1061 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
F 7.00 18.99840 F( 1.00)
C 4.00 12.01070 C ( 1.00)
H 1.00 1.00794 H ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.3087220 0.0000000 )
2 C tau( 2) = ( 0.5000000 0.0295163 0.0000000 )
3 C tau( 3) = ( 0.0000000 0.2163894 0.1444799 )
4 C tau( 4) = ( 0.5000000 0.4955947 0.1444799 )
5 F tau( 5) = ( 0.1236092 0.4032555 0.0000000 )
6 F tau( 6) = ( 0.8763908 0.4032555 0.0000000 )
7 F tau( 7) = ( 0.6236093 0.1240498 0.0000000 )
8 F tau( 8) = ( 0.3763907 0.1240498 0.0000000 )
9 H tau( 9) = ( 0.0988725 0.1438849 0.1444800 )
10 H tau( 10) = ( 0.9011275 0.1438849 0.1444800 )
11 H tau( 11) = ( 0.4011275 0.4230902 0.1444799 )
12 H tau( 12) = ( 0.5988725 0.4230902 0.1444799 )
13 C tau( 13) = ( 0.0000000 0.3087219 0.2889599 )
14 C tau( 14) = ( 0.5000000 0.0295163 0.2889599 )
15 C tau( 15) = ( 0.0000000 0.2163894 0.4334398 )
16 C tau( 16) = ( 0.5000000 0.4955947 0.4334398 )
17 F tau( 17) = ( 0.1236093 0.4032554 0.2889599 )
18 F tau( 18) = ( 0.8763907 0.4032554 0.2889599 )
19 F tau( 19) = ( 0.6236093 0.1240499 0.2889599 )
20 F tau( 20) = ( 0.3763907 0.1240499 0.2889599 )
21 H tau( 21) = ( 0.0988725 0.1438849 0.4334398 )
22 H tau( 22) = ( 0.9011275 0.1438849 0.4334398 )
23 H tau( 23) = ( 0.4011275 0.4230902 0.4334398 )
24 H tau( 24) = ( 0.5988725 0.4230902 0.4334398 )
number of k points= 28
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0476190
k( 2) = ( 0.0000000 0.2984660 0.0000000), wk = 0.0476190
k( 3) = ( 0.0000000 0.5969320 0.0000000), wk = 0.0476190
k( 4) = ( 0.0000000 0.8953980 0.0000000), wk = 0.0476190
k( 5) = ( 0.0000000 1.1938640 0.0000000), wk = 0.0476190
k( 6) = ( 0.0000000 1.4923300 0.0000000), wk = 0.0476190
k( 7) = ( 0.0000000 1.7907961 0.0000000), wk = 0.0476190
k( 8) = ( 0.0000000 0.0000000 0.5767814), wk = 0.0952381
k( 9) = ( 0.0000000 0.2984660 0.5767814), wk = 0.0952381
k( 10) = ( 0.0000000 0.5969320 0.5767814), wk = 0.0952381
k( 11) = ( 0.0000000 0.8953980 0.5767814), wk = 0.0952381
k( 12) = ( 0.0000000 1.1938640 0.5767814), wk = 0.0952381
k( 13) = ( 0.0000000 1.4923300 0.5767814), wk = 0.0952381
k( 14) = ( 0.0000000 1.7907961 0.5767814), wk = 0.0952381
k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0476190
k( 16) = ( -0.5000000 0.2984660 0.0000000), wk = 0.0476190
k( 17) = ( -0.5000000 0.5969320 0.0000000), wk = 0.0476190
k( 18) = ( -0.5000000 0.8953980 0.0000000), wk = 0.0476190
k( 19) = ( -0.5000000 1.1938640 0.0000000), wk = 0.0476190
k( 20) = ( -0.5000000 1.4923300 0.0000000), wk = 0.0476190
k( 21) = ( -0.5000000 1.7907961 0.0000000), wk = 0.0476190
k( 22) = ( -0.5000000 0.0000000 0.5767814), wk = 0.0952381
k( 23) = ( -0.5000000 0.2984660 0.5767814), wk = 0.0952381
k( 24) = ( -0.5000000 0.5969320 0.5767814), wk = 0.0952381
k( 25) = ( -0.5000000 0.8953980 0.5767814), wk = 0.0952381
k( 26) = ( -0.5000000 1.1938640 0.5767814), wk = 0.0952381
k( 27) = ( -0.5000000 1.4923300 0.5767814), wk = 0.0952381
k( 28) = ( -0.5000000 1.7907961 0.5767814), wk = 0.0952381
Dense grid: 596625 G-vectors FFT dimensions: ( 160, 90, 90)
Smooth grid: 151027 G-vectors FFT dimensions: ( 100, 54, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 34.60 Mb ( 18896, 120)
NL pseudopotentials 41.52 Mb ( 18896, 144)
Each V/rho on FFT grid 19.78 Mb ( 1296000)
Each G-vector array 4.55 Mb ( 596625)
G-vector shells 0.59 Mb ( 77940)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 138.40 Mb ( 18896, 480)
Each subspace H/S matrix 3.52 Mb ( 480, 480)
Each <psi_i|beta_j> matrix 0.26 Mb ( 144, 120)
Check: negative/imaginary core charge= -0.000004 0.000000
The potential is recalculated from file :
/home/francesco/Z_temp/grgsrgvvsdv/bpvdf.save/charge-density.dat
Starting wfc are 72 randomized atomic wfcs + 48 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 16.5
total cpu time spent up to now is 3206.5 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 18857 PWs) bands (ev):
-24.5214 -24.4959 -24.0167 -23.9986 -22.9516 -22.9167 -22.6098 -22.5848
-13.8358 -13.7588 -11.3046 -11.2633 -10.2642 -10.2184 -8.6780 -8.2969
-7.0545 -6.7822 -6.5004 -6.3026 -6.0884 -6.0349 -5.7677 -5.6469
-4.8134 -4.5662 -4.4271 -4.2050 -4.1991 -4.1823 -4.0997 -3.3664
-2.9903 -2.8539 -2.4752 -2.4409 -2.2230 -2.2101 -2.2061 -2.1507
-2.1010 -2.0523 -2.0480 -1.8464 -1.8251 -1.8097 -0.0578 -0.0477
5.8140 7.3571 7.5879 8.2965 8.4685 8.6396 8.7349 8.8592
9.4183 9.4190 9.6062 9.9973 10.6817 10.7709 11.0699 11.1181
11.4270 11.4709 11.5210 12.1638 12.3243 12.3693 12.4296 12.8140
13.3156 13.4006 13.8742 14.0270 14.2581 14.8923 15.3987 15.5384
15.5786 16.2140 16.5271 17.2591 17.3257 17.5738 17.6185 17.9094
18.0010 18.2912 18.7823 19.2097 19.3179 20.1726 20.1835 20.2366
20.8442 20.8606 21.2067 21.4088 21.7106 21.8895 21.9347 22.2050
22.5792 23.0317 23.1192 23.1524 23.4362 23.5708 23.7097 23.7516
24.1155 24.2141 24.3805 24.8270 24.9462 25.6044 25.8098 26.0227
k = 0.0000 0.2985 0.0000 ( 18855 PWs) bands (ev):
-24.5190 -24.4969 -24.0153 -23.9996 -22.9490 -22.9188 -22.6081 -22.5864
-13.8473 -13.7811 -11.2941 -11.2581 -10.2688 -10.2292 -8.6269 -8.2932
-7.0712 -6.8437 -6.4888 -6.3174 -6.0882 -6.0418 -5.8110 -5.7092
-4.7227 -4.4871 -4.3886 -4.1964 -4.1819 -4.1078 -4.0977 -3.3921
-2.9541 -2.8346 -2.4961 -2.3696 -2.3169 -2.2702 -2.2105 -2.2074
-2.1556 -2.0774 -1.9662 -1.8449 -1.8264 -1.7617 -0.0609 -0.0521
5.9912 7.3342 7.7008 8.0732 8.1149 8.3314 8.6825 8.8130
9.1647 9.3764 9.9636 10.3025 10.7951 10.9284 11.0375 11.2338
11.3820 11.5583 11.9889 12.2893 12.3547 12.3777 12.4301 12.8332
13.1610 13.3466 13.9148 14.1117 14.4169 14.5136 15.4418 15.4633
15.4898 15.9352 16.5862 16.9407 16.9965 17.2554 17.5531 17.8065
18.3977 18.6240 18.6919 19.0252 19.6008 19.6226 19.8761 20.8838
21.0033 21.0658 21.2552 21.5126 21.5339 21.6940 21.7344 22.3110
22.6847 22.7476 22.8997 22.9540 23.2442 23.7178 24.0216 24.0408
24.1185 24.4417 24.6270 24.7566 24.8949 25.0249 25.8076 25.8387
k = 0.0000 0.5969 0.0000 ( 18843 PWs) bands (ev):
-24.5128 -24.5000 -24.0115 -24.0025 -22.9421 -22.9246 -22.6033 -22.5908
-13.8664 -13.8287 -11.2708 -11.2498 -10.2757 -10.2528 -8.5051 -8.3083
-7.0924 -6.9694 -6.4558 -6.3567 -6.0849 -6.0581 -5.8893 -5.8334
-4.4844 -4.3125 -4.2903 -4.1902 -4.1818 -4.1130 -3.8864 -3.4852
-2.8740 -2.8033 -2.5756 -2.5554 -2.5222 -2.3822 -2.2059 -2.1987
-2.1685 -2.0407 -1.8408 -1.8301 -1.7966 -1.6801 -0.0666 -0.0615
6.4200 7.2050 7.4541 7.4698 7.9783 8.3652 8.7173 8.8033
8.8312 9.1854 10.0789 10.6257 10.8747 11.2276 11.2362 11.5042
11.6189 11.7173 12.2038 12.3976 12.4280 12.4445 12.8058 12.8647
12.8911 13.5445 13.8092 13.9223 13.9995 15.1458 15.2949 15.4502
15.5333 15.5703 15.8961 16.2247 16.3207 17.2579 17.4724 18.2835
18.3418 18.3542 18.3806 19.3426 19.3648 19.6582 20.1533 20.9482
21.1268 21.1944 21.3816 21.4496 21.5177 21.7067 21.8400 21.8401
22.6254 22.7190 23.0805 23.2613 23.6128 23.6686 23.8328 24.0988
24.2417 24.3132 24.6773 24.7158 24.7634 24.8334 24.9819 26.0013
k = 0.0000 0.8954 0.0000 ( 18814 PWs) bands (ev):
-24.5057 -24.5057 -24.0068 -24.0068 -22.9331 -22.9331 -22.5970 -22.5969
-13.8640 -13.8639 -11.2523 -11.2523 -10.2719 -10.2719 -8.3808 -8.3808
-7.0656 -7.0656 -6.4077 -6.4077 -6.0748 -6.0748 -5.9101 -5.9101
-4.2661 -4.2661 -4.1844 -4.1844 -4.1804 -4.1804 -3.6567 -3.6567
-2.8107 -2.8107 -2.7436 -2.7436 -2.4871 -2.4871 -2.1847 -2.1847
-2.0708 -2.0708 -1.8354 -1.8354 -1.6774 -1.6774 -0.0678 -0.0678
6.8846 6.8847 7.2103 7.2103 8.2539 8.2539 8.6854 8.6854
8.9758 8.9758 10.3254 10.3254 11.0258 11.0258 11.7250 11.7250
12.0240 12.0240 12.0274 12.0274 12.4172 12.4172 12.7498 12.7498
13.5330 13.5330 13.6618 13.6618 14.6213 14.6213 15.0649 15.0649
15.6699 15.6699 15.8309 15.8309 16.8945 16.8945 17.6430 17.6430
17.8806 17.8806 19.3954 19.3954 19.5362 19.5362 20.3528 20.3528
21.1785 21.1785 21.5079 21.5079 21.8808 21.8808 21.8893 21.8893
22.3888 22.3888 23.2240 23.2240 23.6950 23.6950 24.0618 24.0618
24.1965 24.1965 24.4336 24.4336 25.2291 25.2291 25.5407 25.5407
k = 0.0000 1.1939 0.0000 ( 18843 PWs) bands (ev):
-24.5128 -24.5000 -24.0115 -24.0025 -22.9421 -22.9246 -22.6033 -22.5908
-13.8664 -13.8287 -11.2708 -11.2498 -10.2757 -10.2528 -8.5051 -8.3083
-7.0924 -6.9694 -6.4558 -6.3567 -6.0849 -6.0581 -5.8893 -5.8334
-4.4844 -4.3125 -4.2903 -4.1902 -4.1818 -4.1130 -3.8864 -3.4852
-2.8740 -2.8033 -2.5756 -2.5554 -2.5222 -2.3822 -2.2059 -2.1987
-2.1685 -2.0407 -1.8408 -1.8301 -1.7966 -1.6801 -0.0666 -0.0615
6.4200 7.2050 7.4541 7.4698 7.9783 8.3652 8.7173 8.8033
8.8312 9.1854 10.0789 10.6257 10.8747 11.2276 11.2362 11.5042
11.6189 11.7173 12.2038 12.3976 12.4280 12.4445 12.8058 12.8647
12.8911 13.5445 13.8092 13.9223 13.9995 15.1458 15.2949 15.4502
15.5333 15.5703 15.8961 16.2247 16.3207 17.2579 17.4724 18.2835
18.3418 18.3542 18.3806 19.3426 19.3648 19.6582 20.1533 20.9482
21.1268 21.1944 21.3816 21.4496 21.5177 21.7067 21.8400 21.8401
22.6254 22.7190 23.0805 23.2613 23.6128 23.6686 23.8328 24.0988
24.2417 24.3132 24.6773 24.7158 24.7634 24.8334 24.9819 26.0013
k = 0.0000 1.4923 0.0000 ( 18855 PWs) bands (ev):
-24.5190 -24.4969 -24.0153 -23.9996 -22.9490 -22.9188 -22.6081 -22.5864
-13.8473 -13.7811 -11.2941 -11.2581 -10.2688 -10.2292 -8.6269 -8.2932
-7.0712 -6.8437 -6.4888 -6.3174 -6.0882 -6.0418 -5.8110 -5.7092
-4.7227 -4.4871 -4.3886 -4.1964 -4.1819 -4.1078 -4.0977 -3.3921
-2.9541 -2.8346 -2.4961 -2.3696 -2.3169 -2.2702 -2.2105 -2.2074
-2.1556 -2.0774 -1.9662 -1.8449 -1.8264 -1.7617 -0.0609 -0.0521
5.9912 7.3342 7.7008 8.0732 8.1149 8.3314 8.6825 8.8130
9.1647 9.3764 9.9636 10.3025 10.7951 10.9284 11.0375 11.2338
11.3820 11.5583 11.9889 12.2893 12.3547 12.3777 12.4301 12.8332
13.1610 13.3466 13.9148 14.1117 14.4169 14.5136 15.4418 15.4633
15.4898 15.9352 16.5862 16.9407 16.9965 17.2554 17.5531 17.8065
18.3977 18.6240 18.6919 19.0252 19.6008 19.6226 19.8761 20.8838
21.0033 21.0658 21.2552 21.5126 21.5339 21.6940 21.7344 22.3110
22.6847 22.7476 22.8997 22.9540 23.2442 23.7178 24.0216 24.0408
24.1185 24.4417 24.6270 24.7566 24.8949 25.0249 25.8076 25.8387
k = 0.0000 1.7908 0.0000 ( 18857 PWs) bands (ev):
-24.5214 -24.4959 -24.0167 -23.9986 -22.9516 -22.9167 -22.6098 -22.5848
-13.8358 -13.7588 -11.3046 -11.2633 -10.2642 -10.2184 -8.6780 -8.2969
-7.0545 -6.7822 -6.5004 -6.3026 -6.0884 -6.0349 -5.7677 -5.6469
-4.8134 -4.5662 -4.4271 -4.2050 -4.1991 -4.1823 -4.0997 -3.3664
-2.9903 -2.8539 -2.4752 -2.4409 -2.2230 -2.2101 -2.2061 -2.1507
-2.1010 -2.0523 -2.0480 -1.8464 -1.8251 -1.8097 -0.0578 -0.0477
5.8140 7.3571 7.5879 8.2965 8.4685 8.6396 8.7349 8.8592
9.4183 9.4190 9.6062 9.9973 10.6817 10.7709 11.0699 11.1181
11.4270 11.4709 11.5210 12.1638 12.3243 12.3693 12.4296 12.8140
13.3156 13.4006 13.8742 14.0270 14.2581 14.8923 15.3987 15.5384
15.5786 16.2140 16.5271 17.2591 17.3257 17.5738 17.6185 17.9094
18.0010 18.2912 18.7823 19.2097 19.3179 20.1726 20.1835 20.2366
20.8442 20.8606 21.2067 21.4088 21.7106 21.8895 21.9347 22.2050
22.5792 23.0317 23.1192 23.1524 23.4362 23.5708 23.7097 23.7516
24.1155 24.2141 24.3805 24.8270 24.9462 25.6044 25.8098 26.0227
k = 0.0000 0.0000 0.5768 ( 18866 PWs) bands (ev):
-24.4016 -24.3778 -24.1497 -24.1295 -22.8689 -22.8363 -22.6981 -22.6704
-13.4809 -13.4129 -12.4630 -12.4264 -8.9177 -8.8057 -8.5431 -8.2063
-6.8362 -6.7466 -6.6142 -6.6041 -6.3566 -6.2309 -5.4151 -5.3968
-5.0580 -4.9260 -4.7544 -4.5294 -4.1946 -4.1110 -3.7563 -3.3779
-2.9240 -2.7903 -2.5632 -2.5212 -2.3611 -2.2990 -2.2699 -2.2106
-2.2075 -2.1495 -1.9893 -1.9828 -1.7413 -1.5728 -0.9829 -0.9477
6.7050 8.2972 8.4884 8.7735 8.8118 8.8417 9.0630 9.0733
9.3745 9.6079 9.6254 9.8094 10.1293 10.2793 10.4473 10.8389
11.0913 11.2453 11.4240 12.2368 12.2631 12.4870 13.6529 13.8228
13.8463 13.9199 14.1301 14.5177 14.6611 14.9988 15.0468 15.1062
15.3586 15.9763 16.1764 16.2211 16.3996 17.5524 17.8329 18.2747
18.4091 18.6347 18.9044 19.1247 19.6037 19.9703 20.2373 20.3613
20.3703 20.4852 20.6496 20.7363 21.1631 21.2379 21.3861 21.4033
22.1035 22.1150 22.4530 23.2360 23.3028 23.7281 23.8660 23.9888
24.1044 24.2118 24.5704 25.0008 25.1206 25.1613 25.4710 25.6640
k = 0.0000 0.2985 0.5768 ( 18890 PWs) bands (ev):
-24.3994 -24.3787 -24.1479 -24.1305 -22.8665 -22.8382 -22.6961 -22.6721
-13.4907 -13.4321 -12.4676 -12.4359 -8.8977 -8.7996 -8.4973 -8.2019
-6.8496 -6.7508 -6.6547 -6.6389 -6.3617 -6.2546 -5.4248 -5.4163
-5.0589 -4.9468 -4.6735 -4.4699 -4.1407 -4.0266 -3.7548 -3.3948
-2.9095 -2.7964 -2.5809 -2.5637 -2.3510 -2.3394 -2.2987 -2.2685
-2.1830 -2.1736 -1.9924 -1.9718 -1.6909 -1.5490 -0.9612 -0.9368
6.8692 8.2915 8.4071 8.4226 8.4345 8.7651 8.8098 8.9604
9.5071 9.8023 9.8168 10.1283 10.2611 10.4049 10.4069 10.8934
11.0501 11.4638 11.5789 11.9806 12.2582 12.5135 13.6831 13.7589
13.7851 13.8156 13.9103 14.6381 14.9623 15.0118 15.0472 15.0977
15.1595 15.7250 16.1760 16.2467 16.8405 17.4081 17.9182 18.3595
18.3611 18.6316 19.1481 19.2306 19.6956 19.7901 19.9796 20.3182
20.3915 20.4655 20.5726 20.6312 20.9761 21.2667 21.5186 21.5337
21.8917 22.1436 22.8743 22.9600 23.0133 23.2956 23.6273 23.8183
23.8443 23.9220 24.5218 24.8044 25.2342 25.2875 25.3379 25.3762
k = 0.0000 0.5969 0.5768 ( 18859 PWs) bands (ev):
-24.3938 -24.3819 -24.1435 -24.1334 -22.8600 -22.8437 -22.6908 -22.6769
-13.5067 -13.4734 -12.4749 -12.4566 -8.8510 -8.7929 -8.3877 -8.2128
-6.8660 -6.7597 -6.7545 -6.6932 -6.3660 -6.3061 -5.4443 -5.4426
-5.0580 -4.9960 -4.4898 -4.3558 -4.0085 -3.8298 -3.7772 -3.4688
-2.8670 -2.8031 -2.6290 -2.6206 -2.5250 -2.5046 -2.3098 -2.2978
-2.1061 -2.0992 -2.0087 -1.9626 -1.5931 -1.5142 -0.9301 -0.9206
7.3148 7.8534 7.9134 8.3230 8.3862 8.5339 8.6001 8.7327
9.4534 9.7494 10.1977 10.4863 10.5478 10.6268 10.9287 10.9304
10.9612 11.5332 11.5601 11.8894 12.2875 12.4760 13.4199 13.5035
13.6459 13.7204 14.0775 14.6650 14.6953 14.8556 14.9786 15.0041
15.6382 16.1414 16.1614 16.5495 16.9340 17.4723 17.9529 18.3055
18.6121 18.7078 19.0226 19.4040 19.4983 19.7214 19.9508 20.1015
20.2041 20.2065 20.3780 20.5020 20.8181 21.0025 21.2923 21.6777
22.0957 22.3886 22.5296 23.0248 23.0664 23.1337 23.8203 23.9038
23.9332 23.9899 24.0243 24.5486 24.7289 24.7599 24.9562 25.0770
k = 0.0000 0.8954 0.5768 ( 18832 PWs) bands (ev):
-24.3872 -24.3872 -24.1381 -24.1381 -22.8517 -22.8517 -22.6837 -22.6837
-13.5042 -13.5042 -12.4727 -12.4727 -8.8083 -8.8083 -8.2760 -8.2760
-6.8417 -6.8417 -6.7385 -6.7385 -6.3497 -6.3497 -5.4526 -5.4526
-5.0402 -5.0402 -4.3410 -4.3410 -3.8657 -3.8656 -3.6214 -3.6213
-2.8219 -2.8219 -2.6487 -2.6487 -2.6233 -2.6233 -2.2991 -2.2991
-2.0471 -2.0471 -2.0029 -2.0029 -1.5239 -1.5238 -0.9168 -0.9168
7.6741 7.6742 7.9273 7.9273 8.4344 8.4344 8.5041 8.5041
9.6118 9.6118 10.5466 10.5466 10.7136 10.7137 10.8074 10.8074
11.4970 11.4970 11.6159 11.6159 12.3569 12.3569 13.3505 13.3506
13.5726 13.5726 14.5004 14.5004 14.6730 14.6730 14.8768 14.8768
16.2075 16.2075 16.4123 16.4123 17.2596 17.2596 18.3435 18.3435
18.5365 18.5365 19.3789 19.3789 19.6250 19.6250 19.6594 19.6594
19.9517 19.9517 19.9978 19.9978 20.9259 20.9259 22.1089 22.1089
22.4774 22.4774 22.5425 22.5425 22.9021 22.9021 23.9858 23.9858
24.1616 24.1616 24.3290 24.3290 24.5029 24.5029 24.8580 24.8580
k = 0.0000 1.1939 0.5768 ( 18859 PWs) bands (ev):
-24.3938 -24.3819 -24.1435 -24.1334 -22.8600 -22.8437 -22.6908 -22.6769
-13.5067 -13.4734 -12.4749 -12.4566 -8.8510 -8.7929 -8.3877 -8.2128
-6.8660 -6.7597 -6.7545 -6.6932 -6.3660 -6.3061 -5.4443 -5.4426
-5.0580 -4.9960 -4.4898 -4.3558 -4.0085 -3.8298 -3.7772 -3.4688
-2.8670 -2.8031 -2.6290 -2.6206 -2.5250 -2.5046 -2.3098 -2.2978
-2.1061 -2.0992 -2.0087 -1.9626 -1.5931 -1.5142 -0.9301 -0.9206
7.3148 7.8534 7.9134 8.3230 8.3862 8.5339 8.6001 8.7327
9.4534 9.7494 10.1977 10.4863 10.5478 10.6268 10.9287 10.9304
10.9612 11.5332 11.5601 11.8894 12.2875 12.4760 13.4199 13.5035
13.6459 13.7204 14.0775 14.6650 14.6953 14.8556 14.9786 15.0041
15.6382 16.1414 16.1614 16.5495 16.9340 17.4723 17.9529 18.3055
18.6121 18.7078 19.0226 19.4040 19.4983 19.7214 19.9508 20.1015
20.2041 20.2065 20.3780 20.5020 20.8181 21.0025 21.2923 21.6777
22.0957 22.3886 22.5296 23.0248 23.0664 23.1337 23.8203 23.9038
23.9332 23.9899 24.0243 24.5486 24.7289 24.7599 24.9562 25.0770
k = 0.0000 1.4923 0.5768 ( 18890 PWs) bands (ev):
-24.3994 -24.3787 -24.1479 -24.1305 -22.8665 -22.8382 -22.6961 -22.6721
-13.4907 -13.4321 -12.4676 -12.4359 -8.8977 -8.7996 -8.4973 -8.2019
-6.8496 -6.7508 -6.6547 -6.6389 -6.3617 -6.2546 -5.4248 -5.4163
-5.0589 -4.9468 -4.6735 -4.4699 -4.1407 -4.0266 -3.7548 -3.3948
-2.9095 -2.7964 -2.5809 -2.5637 -2.3510 -2.3394 -2.2987 -2.2685
-2.1830 -2.1736 -1.9924 -1.9718 -1.6909 -1.5490 -0.9612 -0.9368
6.8692 8.2915 8.4071 8.4226 8.4345 8.7651 8.8098 8.9604
9.5071 9.8023 9.8168 10.1283 10.2611 10.4049 10.4069 10.8934
11.0501 11.4638 11.5789 11.9806 12.2582 12.5135 13.6831 13.7589
13.7851 13.8156 13.9103 14.6381 14.9623 15.0118 15.0472 15.0977
15.1595 15.7250 16.1760 16.2467 16.8405 17.4081 17.9182 18.3595
18.3611 18.6316 19.1481 19.2306 19.6956 19.7901 19.9796 20.3182
20.3915 20.4655 20.5726 20.6312 20.9761 21.2667 21.5186 21.5337
21.8917 22.1436 22.8743 22.9600 23.0133 23.2956 23.6273 23.8183
23.8443 23.9220 24.5218 24.8044 25.2342 25.2875 25.3379 25.3762
k = 0.0000 1.7908 0.5768 ( 18866 PWs) bands (ev):
-24.4016 -24.3778 -24.1497 -24.1295 -22.8689 -22.8363 -22.6981 -22.6704
-13.4809 -13.4129 -12.4630 -12.4264 -8.9177 -8.8057 -8.5431 -8.2063
-6.8362 -6.7466 -6.6142 -6.6041 -6.3566 -6.2309 -5.4151 -5.3968
-5.0580 -4.9260 -4.7544 -4.5294 -4.1946 -4.1110 -3.7563 -3.3779
-2.9240 -2.7903 -2.5632 -2.5212 -2.3611 -2.2990 -2.2699 -2.2106
-2.2075 -2.1495 -1.9893 -1.9828 -1.7413 -1.5728 -0.9829 -0.9477
6.7050 8.2972 8.4884 8.7735 8.8118 8.8417 9.0630 9.0733
9.3745 9.6079 9.6254 9.8094 10.1293 10.2793 10.4473 10.8389
11.0913 11.2453 11.4240 12.2368 12.2631 12.4870 13.6529 13.8228
13.8463 13.9199 14.1301 14.5177 14.6611 14.9988 15.0468 15.1062
15.3586 15.9763 16.1764 16.2211 16.3996 17.5524 17.8329 18.2747
18.4091 18.6347 18.9044 19.1247 19.6037 19.9703 20.2373 20.3613
20.3703 20.4852 20.6496 20.7363 21.1631 21.2379 21.3861 21.4033
22.1035 22.1150 22.4530 23.2360 23.3028 23.7281 23.8660 23.9888
24.1044 24.2118 24.5704 25.0008 25.1206 25.1613 25.4710 25.6640
k =-0.5000 0.0000 0.0000 ( 18896 PWs) bands (ev):
-24.5088 -24.5088 -24.0078 -24.0078 -22.9340 -22.9340 -22.5972 -22.5972
-13.7976 -13.7976 -11.2841 -11.2841 -10.2414 -10.2414 -8.5016 -8.5016
-6.9185 -6.9185 -6.4111 -6.4111 -6.0532 -6.0531 -5.7094 -5.7094
-4.7081 -4.7081 -4.2706 -4.2706 -4.1907 -4.1907 -3.7601 -3.7601
-2.9261 -2.9261 -2.3613 -2.3613 -2.2918 -2.2918 -2.1740 -2.1740
-2.1148 -2.1148 -1.9069 -1.9069 -1.8357 -1.8357 -0.0528 -0.0528
6.5475 6.5475 7.8630 7.8630 8.6620 8.6620 8.6824 8.6824
9.1331 9.1332 10.0617 10.0617 10.8258 10.8258 11.4947 11.4947
11.5237 11.5237 11.5717 11.5717 12.3993 12.3993 12.6544 12.6544
13.0153 13.0153 13.9518 13.9518 14.7544 14.7544 15.9728 15.9728
15.9774 15.9774 16.3515 16.3516 17.4398 17.4398 17.4668 17.4668
17.7035 17.7035 18.8874 18.8874 19.5982 19.5982 20.5429 20.5429
20.5752 20.5752 22.0867 22.0867 22.2053 22.2053 22.3248 22.3248
22.7450 22.7450 23.2326 23.2327 23.9199 23.9199 23.9702 23.9702
24.4779 24.4779 24.5953 24.5953 24.7163 24.7163 25.4083 25.4083
k =-0.5000 0.2985 0.0000 ( 18840 PWs) bands (ev):
-24.5080 -24.5080 -24.0075 -24.0075 -22.9338 -22.9338 -22.5972 -22.5972
-13.8143 -13.8143 -11.2762 -11.2762 -10.2490 -10.2490 -8.4758 -8.4758
-6.9476 -6.9476 -6.4152 -6.4152 -6.0532 -6.0532 -5.7630 -5.7630
-4.6222 -4.6222 -4.2441 -4.2441 -4.1892 -4.1892 -3.7347 -3.7347
-2.8980 -2.8979 -2.4027 -2.4027 -2.3157 -2.3156 -2.1767 -2.1767
-2.1735 -2.1734 -1.8404 -1.8404 -1.8356 -1.8356 -0.0565 -0.0565
6.5854 6.5854 7.9281 7.9281 8.2210 8.2210 8.8252 8.8252
9.0622 9.0623 10.1983 10.1983 10.9197 10.9197 11.5793 11.5793
11.5808 11.5809 11.6026 11.6026 12.4038 12.4038 12.7562 12.7562
13.1412 13.1412 13.8488 13.8488 14.4649 14.4649 15.7359 15.7359
15.9751 15.9751 16.4364 16.4364 17.2082 17.2082 17.7173 17.7173
17.8298 17.8298 19.0725 19.0725 19.8353 19.8353 20.0861 20.0861
20.4870 20.4870 21.7183 21.7183 22.1249 22.1249 22.1430 22.1430
22.4370 22.4370 23.3953 23.3953 23.8577 23.8578 24.2479 24.2479
24.3459 24.3459 24.9018 24.9018 24.9698 24.9698 25.7309 25.7309
k =-0.5000 0.5969 0.0000 ( 18874 PWs) bands (ev):
-24.5065 -24.5065 -24.0070 -24.0070 -22.9333 -22.9333 -22.5970 -22.5970
-13.8472 -13.8472 -11.2603 -11.2603 -10.2640 -10.2640 -8.4261 -8.4261
-7.0014 -7.0014 -6.4234 -6.4234 -6.0532 -6.0532 -5.8654 -5.8654
-4.4195 -4.4195 -4.1889 -4.1889 -4.1860 -4.1860 -3.6897 -3.6897
-2.8414 -2.8414 -2.5615 -2.5615 -2.4855 -2.4855 -2.1822 -2.1822
-2.1157 -2.1157 -1.8355 -1.8355 -1.7138 -1.7138 -0.0641 -0.0640
6.5775 6.5775 7.8183 7.8183 8.0559 8.0559 8.9457 8.9457
8.9615 8.9615 10.2576 10.2576 11.1011 11.1011 11.5831 11.5831
11.6058 11.6058 11.7432 11.7432 12.4127 12.4127 13.0420 13.0420
13.1871 13.1871 13.9110 13.9110 14.1254 14.1254 15.2868 15.2868
16.0260 16.0260 16.6680 16.6680 16.7274 16.7274 17.7512 17.7512
18.1113 18.1113 18.9595 18.9595 19.8212 19.8212 20.0049 20.0049
20.9264 20.9264 21.1893 21.1893 22.1037 22.1037 22.1893 22.1893
22.3995 22.3995 22.6145 22.6145 23.7414 23.7414 23.8258 23.8258
24.4943 24.4943 24.8185 24.8185 25.3178 25.3178 25.5960 25.5960
k =-0.5000 0.8954 0.0000 ( 18852 PWs) bands (ev):
-24.5057 -24.5057 -24.0068 -24.0068 -22.9331 -22.9331 -22.5970 -22.5969
-13.8634 -13.8634 -11.2523 -11.2523 -10.2715 -10.2715 -8.4024 -8.4024
-7.0261 -7.0261 -6.4275 -6.4275 -6.0532 -6.0532 -5.9147 -5.9147
-4.2927 -4.2926 -4.1844 -4.1844 -4.1600 -4.1600 -3.6706 -3.6706
-2.8130 -2.8130 -2.7230 -2.7230 -2.5278 -2.5278 -2.1851 -2.1850
-2.0692 -2.0692 -1.8354 -1.8354 -1.6528 -1.6528 -0.0678 -0.0678
6.5184 6.5184 7.7265 7.7265 8.1153 8.1153 8.9029 8.9029
9.0370 9.0370 10.2918 10.2918 11.1808 11.1808 11.4115 11.4115
11.6301 11.6301 11.8282 11.8282 12.4171 12.4171 13.2586 13.2586
13.2629 13.2629 13.6385 13.6385 14.3439 14.3439 15.0112 15.0112
16.0637 16.0637 16.3828 16.3828 17.3256 17.3256 17.4800 17.4800
17.7787 17.7787 18.8447 18.8447 19.9341 19.9341 20.4908 20.4909
20.5606 20.5606 21.3929 21.3929 21.8238 21.8238 22.2480 22.2480
22.5972 22.5972 22.6514 22.6514 23.2771 23.2771 23.6867 23.6867
24.5493 24.5493 24.5526 24.5526 25.2553 25.2553 25.4835 25.4835
k =-0.5000 1.1939 0.0000 ( 18874 PWs) bands (ev):
-24.5065 -24.5065 -24.0070 -24.0070 -22.9333 -22.9333 -22.5970 -22.5970
-13.8472 -13.8472 -11.2603 -11.2603 -10.2640 -10.2640 -8.4261 -8.4261
-7.0014 -7.0014 -6.4234 -6.4234 -6.0532 -6.0532 -5.8654 -5.8654
-4.4195 -4.4195 -4.1889 -4.1889 -4.1860 -4.1860 -3.6897 -3.6897
-2.8414 -2.8414 -2.5615 -2.5615 -2.4855 -2.4855 -2.1822 -2.1822
-2.1157 -2.1157 -1.8355 -1.8355 -1.7138 -1.7138 -0.0641 -0.0640
6.5775 6.5775 7.8183 7.8183 8.0559 8.0559 8.9457 8.9457
8.9615 8.9615 10.2576 10.2576 11.1011 11.1011 11.5831 11.5831
11.6058 11.6058 11.7432 11.7432 12.4127 12.4127 13.0420 13.0420
13.1871 13.1871 13.9110 13.9110 14.1254 14.1254 15.2868 15.2868
16.0260 16.0260 16.6680 16.6680 16.7274 16.7274 17.7512 17.7512
18.1113 18.1113 18.9595 18.9595 19.8212 19.8212 20.0049 20.0049
20.9264 20.9264 21.1893 21.1893 22.1037 22.1037 22.1893 22.1893
22.3995 22.3995 22.6145 22.6145 23.7414 23.7414 23.8258 23.8258
24.4943 24.4943 24.8185 24.8185 25.3178 25.3178 25.5960 25.5960
k =-0.5000 1.4923 0.0000 ( 18840 PWs) bands (ev):
-24.5080 -24.5080 -24.0075 -24.0075 -22.9338 -22.9338 -22.5972 -22.5972
-13.8143 -13.8143 -11.2762 -11.2762 -10.2490 -10.2490 -8.4758 -8.4758
-6.9476 -6.9476 -6.4152 -6.4152 -6.0532 -6.0532 -5.7630 -5.7630
-4.6222 -4.6222 -4.2441 -4.2441 -4.1892 -4.1892 -3.7347 -3.7347
-2.8980 -2.8979 -2.4027 -2.4027 -2.3157 -2.3156 -2.1767 -2.1767
-2.1735 -2.1734 -1.8404 -1.8404 -1.8356 -1.8356 -0.0565 -0.0565
6.5854 6.5854 7.9281 7.9281 8.2210 8.2210 8.8252 8.8252
9.0622 9.0623 10.1983 10.1983 10.9197 10.9197 11.5793 11.5793
11.5808 11.5809 11.6026 11.6026 12.4038 12.4038 12.7562 12.7562
13.1412 13.1412 13.8488 13.8488 14.4649 14.4649 15.7359 15.7359
15.9751 15.9751 16.4364 16.4364 17.2082 17.2082 17.7173 17.7173
17.8298 17.8298 19.0725 19.0725 19.8353 19.8353 20.0861 20.0861
20.4870 20.4870 21.7183 21.7183 22.1249 22.1249 22.1430 22.1430
22.4370 22.4370 23.3953 23.3953 23.8577 23.8578 24.2479 24.2479
24.3459 24.3459 24.9018 24.9018 24.9698 24.9698 25.7309 25.7309
k =-0.5000 1.7908 0.0000 ( 18896 PWs) bands (ev):
-24.5088 -24.5088 -24.0078 -24.0078 -22.9340 -22.9340 -22.5972 -22.5972
-13.7976 -13.7976 -11.2841 -11.2841 -10.2414 -10.2414 -8.5016 -8.5016
-6.9185 -6.9185 -6.4111 -6.4111 -6.0532 -6.0531 -5.7094 -5.7094
-4.7081 -4.7081 -4.2706 -4.2706 -4.1907 -4.1907 -3.7601 -3.7601
-2.9261 -2.9261 -2.3613 -2.3613 -2.2918 -2.2918 -2.1740 -2.1740
-2.1148 -2.1148 -1.9069 -1.9069 -1.8357 -1.8357 -0.0528 -0.0528
6.5475 6.5475 7.8630 7.8630 8.6620 8.6620 8.6824 8.6824
9.1331 9.1332 10.0617 10.0617 10.8258 10.8258 11.4947 11.4947
11.5237 11.5237 11.5717 11.5717 12.3993 12.3993 12.6544 12.6544
13.0153 13.0153 13.9518 13.9518 14.7544 14.7544 15.9728 15.9728
15.9774 15.9774 16.3515 16.3516 17.4398 17.4398 17.4668 17.4668
17.7035 17.7035 18.8874 18.8874 19.5982 19.5982 20.5429 20.5429
20.5752 20.5752 22.0867 22.0867 22.2053 22.2053 22.3248 22.3248
22.7450 22.7450 23.2326 23.2327 23.9199 23.9199 23.9702 23.9702
24.4779 24.4779 24.5953 24.5953 24.7163 24.7163 25.4083 25.4083
k =-0.5000 0.0000 0.5768 ( 18888 PWs) bands (ev):
-24.3898 -24.3898 -24.1397 -24.1397 -22.8525 -22.8525 -22.6842 -22.6842
-13.4471 -13.4471 -12.4447 -12.4447 -8.8631 -8.8631 -8.3860 -8.3860
-6.7199 -6.7199 -6.6891 -6.6891 -6.2864 -6.2864 -5.4055 -5.4054
-4.9991 -4.9991 -4.6568 -4.6567 -3.9744 -3.9744 -3.7262 -3.7262
-2.8633 -2.8633 -2.5219 -2.5219 -2.2981 -2.2981 -2.2148 -2.2148
-2.1280 -2.1280 -2.1191 -2.1190 -1.6449 -1.6449 -0.9610 -0.9610
7.4873 7.4873 8.3789 8.3789 8.8811 8.8811 9.2131 9.2131
9.4657 9.4657 9.6831 9.6831 10.2333 10.2333 10.6655 10.6655
11.3120 11.3120 11.7931 11.7931 12.1577 12.1577 13.7403 13.7403
13.9974 13.9974 14.2943 14.2943 14.8474 14.8474 15.4721 15.4721
16.0465 16.0465 16.4246 16.4246 16.9961 16.9962 17.1792 17.1792
18.0098 18.0098 18.4408 18.4409 19.4584 19.4584 20.0725 20.0725
20.3454 20.3454 20.9396 20.9396 21.4675 21.4675 22.6660 22.6660
22.7615 22.7615 23.6058 23.6058 23.7550 23.7550 23.9471 23.9471
24.0951 24.0951 24.4060 24.4060 24.9695 24.9695 25.0991 25.0991
k =-0.5000 0.2985 0.5768 ( 18892 PWs) bands (ev):
-24.3892 -24.3892 -24.1393 -24.1393 -22.8523 -22.8523 -22.6841 -22.6840
-13.4615 -13.4614 -12.4517 -12.4517 -8.8500 -8.8500 -8.3618 -8.3618
-6.7446 -6.7446 -6.7057 -6.7057 -6.2962 -6.2962 -5.4194 -5.4194
-5.0110 -5.0110 -4.5882 -4.5882 -3.9429 -3.9429 -3.6961 -3.6961
-2.8582 -2.8582 -2.5553 -2.5553 -2.3496 -2.3496 -2.2579 -2.2579
-2.1078 -2.1078 -2.1035 -2.1035 -1.6054 -1.6054 -0.9459 -0.9459
7.5054 7.5054 8.3495 8.3495 8.6482 8.6483 9.0392 9.0392
9.6210 9.6210 9.6765 9.6765 10.4589 10.4589 10.7890 10.7890
11.3035 11.3035 11.7665 11.7665 12.2813 12.2814 13.6209 13.6209
13.8005 13.8005 14.2996 14.2996 14.7734 14.7734 15.3452 15.3452
16.0182 16.0182 16.5815 16.5815 17.0111 17.0111 17.3674 17.3674
18.2908 18.2908 18.5801 18.5801 19.4912 19.4912 20.1764 20.1764
20.2075 20.2075 21.1823 21.1823 21.2036 21.2036 22.0249 22.0249
22.2036 22.2036 23.4975 23.4975 23.5282 23.5282 24.0492 24.0492
24.1738 24.1738 24.4027 24.4027 24.8282 24.8282 25.4753 25.4753
k =-0.5000 0.5969 0.5768 ( 18872 PWs) bands (ev):
-24.3879 -24.3879 -24.1385 -24.1385 -22.8519 -22.8519 -22.6838 -22.6838
-13.4898 -13.4897 -12.4655 -12.4655 -8.8234 -8.8234 -8.3144 -8.3144
-6.7907 -6.7907 -6.7387 -6.7387 -6.3162 -6.3162 -5.4437 -5.4437
-5.0366 -5.0366 -4.4446 -4.4446 -3.8776 -3.8776 -3.6364 -3.6364
-2.8394 -2.8394 -2.6204 -2.6204 -2.5250 -2.5250 -2.2860 -2.2860
-2.0886 -2.0886 -2.0439 -2.0439 -1.5346 -1.5346 -0.9231 -0.9231
7.4074 7.4074 8.3290 8.3290 8.5888 8.5888 8.8236 8.8236
9.4021 9.4021 9.9570 9.9570 10.6195 10.6195 11.0047 11.0047
11.4758 11.4758 11.7316 11.7316 12.3778 12.3778 13.3734 13.3734
13.4533 13.4533 14.4139 14.4139 14.5776 14.5776 15.1819 15.1819
16.1774 16.1774 16.7145 16.7145 16.9864 16.9864 17.8493 17.8493
18.3819 18.3819 19.4160 19.4160 19.5672 19.5672 19.8856 19.8856
20.6193 20.6193 20.7365 20.7365 20.7466 20.7466 21.4643 21.4643
21.9624 21.9624 22.6568 22.6568 23.2068 23.2068 23.9074 23.9074
24.2256 24.2256 24.2396 24.2396 24.8339 24.8339 25.1060 25.1060
k =-0.5000 0.8954 0.5768 ( 18892 PWs) bands (ev):
-24.3872 -24.3872 -24.1381 -24.1381 -22.8517 -22.8517 -22.6837 -22.6837
-13.5037 -13.5037 -12.4724 -12.4724 -8.8098 -8.8098 -8.2913 -8.2913
-6.8121 -6.8121 -6.7551 -6.7551 -6.3263 -6.3263 -5.4545 -5.4545
-5.0503 -5.0503 -4.3671 -4.3671 -3.8435 -3.8435 -3.6058 -3.6058
-2.8260 -2.8260 -2.6529 -2.6529 -2.6270 -2.6270 -2.2919 -2.2919
-2.0806 -2.0805 -2.0133 -2.0133 -1.5026 -1.5026 -0.9145 -0.9145
7.3013 7.3013 8.3425 8.3426 8.7205 8.7206 8.7826 8.7826
9.1595 9.1595 10.0822 10.0822 10.6589 10.6589 11.0839 11.0839
11.5925 11.5925 11.7486 11.7486 12.3506 12.3506 13.2249 13.2249
13.3341 13.3341 14.4646 14.4646 14.4889 14.4889 15.1771 15.1771
16.2581 16.2581 16.5699 16.5699 17.3031 17.3031 18.1122 18.1122
18.3782 18.3782 19.5553 19.5553 19.6074 19.6074 19.9308 19.9308
20.0089 20.0089 20.9923 20.9923 21.1834 21.1834 21.3941 21.3941
21.6487 21.6487 22.2283 22.2283 22.7216 22.7216 23.7871 23.7871
24.0157 24.0157 24.4076 24.4076 24.7233 24.7233 24.9087 24.9087
k =-0.5000 1.1939 0.5768 ( 18872 PWs) bands (ev):
-24.3879 -24.3879 -24.1385 -24.1385 -22.8519 -22.8519 -22.6838 -22.6838
-13.4898 -13.4897 -12.4655 -12.4655 -8.8234 -8.8234 -8.3144 -8.3144
-6.7907 -6.7907 -6.7387 -6.7387 -6.3162 -6.3162 -5.4437 -5.4437
-5.0366 -5.0366 -4.4446 -4.4446 -3.8776 -3.8776 -3.6364 -3.6364
-2.8394 -2.8394 -2.6204 -2.6204 -2.5250 -2.5250 -2.2860 -2.2860
-2.0886 -2.0886 -2.0439 -2.0439 -1.5346 -1.5346 -0.9231 -0.9231
7.4074 7.4074 8.3290 8.3290 8.5888 8.5888 8.8236 8.8236
9.4021 9.4021 9.9570 9.9570 10.6195 10.6195 11.0047 11.0047
11.4758 11.4758 11.7316 11.7316 12.3778 12.3778 13.3734 13.3734
13.4533 13.4533 14.4139 14.4139 14.5776 14.5776 15.1819 15.1819
16.1774 16.1774 16.7145 16.7145 16.9864 16.9864 17.8493 17.8493
18.3819 18.3819 19.4160 19.4160 19.5672 19.5672 19.8856 19.8856
20.6193 20.6193 20.7365 20.7365 20.7466 20.7466 21.4643 21.4643
21.9624 21.9624 22.6568 22.6568 23.2068 23.2068 23.9074 23.9074
24.2256 24.2256 24.2396 24.2396 24.8339 24.8339 25.1060 25.1060
k =-0.5000 1.4923 0.5768 ( 18892 PWs) bands (ev):
-24.3892 -24.3892 -24.1393 -24.1393 -22.8523 -22.8523 -22.6841 -22.6840
-13.4615 -13.4614 -12.4517 -12.4517 -8.8500 -8.8500 -8.3618 -8.3618
-6.7446 -6.7446 -6.7057 -6.7057 -6.2962 -6.2962 -5.4194 -5.4194
-5.0110 -5.0110 -4.5882 -4.5882 -3.9429 -3.9429 -3.6961 -3.6961
-2.8582 -2.8582 -2.5553 -2.5553 -2.3496 -2.3496 -2.2579 -2.2579
-2.1078 -2.1078 -2.1035 -2.1035 -1.6054 -1.6054 -0.9459 -0.9459
7.5054 7.5054 8.3495 8.3495 8.6482 8.6483 9.0392 9.0392
9.6210 9.6210 9.6765 9.6765 10.4589 10.4589 10.7890 10.7890
11.3035 11.3035 11.7665 11.7665 12.2813 12.2814 13.6209 13.6209
13.8005 13.8005 14.2996 14.2996 14.7734 14.7734 15.3452 15.3452
16.0182 16.0182 16.5815 16.5815 17.0111 17.0111 17.3674 17.3674
18.2908 18.2908 18.5801 18.5801 19.4912 19.4912 20.1764 20.1764
20.2075 20.2075 21.1823 21.1823 21.2036 21.2036 22.0249 22.0249
22.2036 22.2036 23.4975 23.4975 23.5282 23.5282 24.0492 24.0492
24.1738 24.1738 24.4027 24.4027 24.8282 24.8282 25.4753 25.4753
k =-0.5000 1.7908 0.5768 ( 18888 PWs) bands (ev):
-24.3898 -24.3898 -24.1397 -24.1397 -22.8525 -22.8525 -22.6842 -22.6842
-13.4471 -13.4471 -12.4447 -12.4447 -8.8631 -8.8631 -8.3860 -8.3860
-6.7199 -6.7199 -6.6891 -6.6891 -6.2864 -6.2864 -5.4055 -5.4054
-4.9991 -4.9991 -4.6568 -4.6567 -3.9744 -3.9744 -3.7262 -3.7262
-2.8633 -2.8633 -2.5219 -2.5219 -2.2981 -2.2981 -2.2148 -2.2148
-2.1280 -2.1280 -2.1191 -2.1190 -1.6449 -1.6449 -0.9610 -0.9610
7.4873 7.4873 8.3789 8.3789 8.8811 8.8811 9.2131 9.2131
9.4657 9.4657 9.6831 9.6831 10.2333 10.2333 10.6655 10.6655
11.3120 11.3120 11.7931 11.7931 12.1577 12.1577 13.7403 13.7403
13.9974 13.9974 14.2943 14.2943 14.8474 14.8474 15.4721 15.4721
16.0465 16.0465 16.4246 16.4246 16.9961 16.9962 17.1792 17.1792
18.0098 18.0098 18.4408 18.4409 19.4584 19.4584 20.0725 20.0725
20.3454 20.3454 20.9396 20.9396 21.4675 21.4675 22.6660 22.6660
22.7615 22.7615 23.6058 23.6058 23.7550 23.7550 23.9471 23.9471
24.0951 24.0951 24.4060 24.4060 24.9695 24.9695 25.0991 25.0991
highest occupied, lowest unoccupied level (ev): -0.0477 5.8140
==================================================
POLARIZATION CALCULATION
!!! NOT THOROUGHLY TESTED !!!
--------------------------------------------------
K-POINTS STRINGS USED IN CALCULATIONS
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
G-vector along string (2 pi/a): 0.00000 1.79080 0.00000
Modulus of the vector (1/bohr): 0.66525
Number of k-points per string: 7
Number of different strings : 4
IONIC POLARIZATION
~~~~~~~~~~~~~~~~~~
Note: (mod 1) means that the phases (angles ranging from
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
============================================================================
Ion Species Charge Position Phase
----------------------------------------------------------------------------
1 C 4.000 0.0000 0.3087 0.0000 0.21143 (mod 2)
2 C 4.000 0.5000 0.0295 0.0000 0.21143 (mod 2)
3 C 4.000 0.0000 0.2164 0.1445 -0.44996 (mod 2)
4 C 4.000 0.5000 0.4956 0.1445 -0.44996 (mod 2)
5 F 7.000 0.1236 0.4033 0.0000 0.05504 (mod 1)
6 F 7.000 0.8764 0.4033 0.0000 0.05504 (mod 1)
7 F 7.000 0.6236 0.1240 0.0000 -0.44496 (mod 1)
8 F 7.000 0.3764 0.1240 0.0000 -0.44496 (mod 1)
9 H 1.000 0.0989 0.1439 0.1445 0.25767 (mod 1)
10 H 1.000 0.9011 0.1439 0.1445 0.25767 (mod 1)
11 H 1.000 0.4011 0.4231 0.1445 -0.24233 (mod 1)
12 H 1.000 0.5989 0.4231 0.1445 -0.24233 (mod 1)
13 C 4.000 0.0000 0.3087 0.2890 0.21143 (mod 2)
14 C 4.000 0.5000 0.0295 0.2890 0.21143 (mod 2)
15 C 4.000 0.0000 0.2164 0.4334 -0.44996 (mod 2)
16 C 4.000 0.5000 0.4956 0.4334 -0.44996 (mod 2)
17 F 7.000 0.1236 0.4033 0.2890 0.05504 (mod 1)
18 F 7.000 0.8764 0.4033 0.2890 0.05504 (mod 1)
19 F 7.000 0.6236 0.1240 0.2890 -0.44496 (mod 1)
20 F 7.000 0.3764 0.1240 0.2890 -0.44496 (mod 1)
21 H 1.000 0.0989 0.1439 0.4334 0.25767 (mod 1)
22 H 1.000 0.9011 0.1439 0.4334 0.25767 (mod 1)
23 H 1.000 0.4011 0.4231 0.4334 -0.24233 (mod 1)
24 H 1.000 0.5989 0.4231 0.4334 -0.24233 (mod 1)
----------------------------------------------------------------------------
IONIC PHASE: -0.45249 (mod 1)
============================================================================
ELECTRONIC POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~~
Note: (mod 1) means that the phases (angles ranging from
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
============================================================================
Spin String Weight First k-point in string Phase
----------------------------------------------------------------------------
up 1 0.166667 0.0000 0.0000 0.0000 -0.02252 (mod 1)
up 2 0.333333 0.0000 0.0000 0.5768 -0.01481 (mod 1)
up 3 0.166667 -0.5000 0.0000 0.0000 -0.02202 (mod 1)
up 4 0.333333 -0.5000 0.0000 0.5768 -0.01447 (mod 1)
----------------------------------------------------------------------------
down 1 0.166667 0.0000 0.0000 0.0000 -0.02252 (mod 1)
down 2 0.333333 0.0000 0.0000 0.5768 -0.01481 (mod 1)
down 3 0.166667 -0.5000 0.0000 0.0000 -0.02202 (mod 1)
down 4 0.333333 -0.5000 0.0000 0.5768 -0.01447 (mod 1)
----------------------------------------------------------------------------
Average phase (up): -0.01718 (mod 1)
Average phase (down): -0.01718 (mod 1)
ELECTRONIC PHASE: -0.03437 (mod 2)
============================================================================
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: -0.45249 (mod 1)
Electronic Phase: -0.03437 (mod 2)
TOTAL PHASE: -0.48685 (mod 1)
VALUES OF POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~
The calculation of phases done along the direction of vector 2
of the reciprocal lattice gives the following contribution to
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = -4.5982682 (mod 9.4448646) (e/Omega).bohr
P = -0.0029447 (mod 0.0060485) e/bohr^2
P = -0.1683560 (mod 0.3458040) C/m^2
The polarization direction is: ( 0.00000 , 1.00000 , 0.00000 )
==================================================
Writing output data file bpvdf.save
init_run : 16.05s CPU 16.12s WALL ( 1 calls)
electrons : 3415.13s CPU 3429.10s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 1.43s CPU 1.46s WALL ( 1 calls)
Called by electrons:
c_bands : 3182.66s CPU 3190.21s WALL ( 1 calls)
v_of_rho : 1.24s CPU 1.27s WALL ( 1 calls)
newd : 5.08s CPU 5.08s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 1.29s CPU 1.39s WALL ( 76 calls)
cegterg : 2995.35s CPU 3000.55s WALL ( 28 calls)
Called by *egterg:
h_psi : 1039.64s CPU 1040.41s WALL ( 519 calls)
s_psi : 217.61s CPU 217.65s WALL ( 519 calls)
g_psi : 3.67s CPU 3.67s WALL ( 463 calls)
cdiaghg : 77.11s CPU 77.12s WALL ( 491 calls)
Called by h_psi:
add_vuspsi : 217.44s CPU 217.49s WALL ( 519 calls)
General routines
calbec : 241.88s CPU 241.89s WALL ( 567 calls)
fft : 0.69s CPU 0.69s WALL ( 13 calls)
ffts : 0.01s CPU 0.01s WALL ( 1 calls)
fftw : 442.22s CPU 442.63s WALL ( 68446 calls)
interpolate : 0.08s CPU 0.08s WALL ( 1 calls)
davcio : 0.08s CPU 7.28s WALL ( 76 calls)
PWSCF : 57m11.41s CPU 57m25.74s WALL
This run was terminated on: 13:11:17 24Apr2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
prefix='bpvdf', calculation='scf', pseudo_dir ='/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE', outdir='/home/francesco/Z_temp/grgsrgvvsdv', restart_mode='from_scratch', forc_conv_thr = 1.0d-3, disk_io='high',
/
&system
ibrav= 8, celldm(1)= 16.913826200, celldm(2)= 0.558410881, celldm(3)= 0.577919715, nat= 24, ntyp= 3, ecutwfc = 80.0, ecutrho= 800.0, nbnd= 120,
/
&electrons
/
ATOMIC_SPECIES
F 18.9984032 F.pbe-n-rrkjus_psl.0.1.UPF
C 12.0107 C.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C 0.000000000 0.552858103 0.000000000
C 0.500000000 0.052857646 0.000000000
C 0.000000000 0.387509246 0.250000002
C 0.500000000 0.887509005 0.249999987
F 0.123609249 0.722148412 0.000000000
F 0.876390751 0.722148412 0.000000000
F 0.623609300 0.222147919 0.000000000
F 0.376390700 0.222147919 0.000000000
H 0.098872510 0.257668524 0.250000061
H 0.901127490 0.257668524 0.250000061
H 0.401127455 0.757668244 0.249999935
H 0.598872545 0.757668244 0.249999935
C 0.000000000 0.552858000 0.500000000
C 0.500000000 0.052857665 0.500000000
C 0.000000000 0.387509246 0.749999998
C 0.500000000 0.887509005 0.750000013
F 0.123609299 0.722148182 0.500000000
F 0.876390701 0.722148182 0.500000000
F 0.623609278 0.222147994 0.500000000
F 0.376390722 0.222147994 0.500000000
H 0.098872510 0.257668524 0.749999939
H 0.901127490 0.257668524 0.749999939
H 0.401127455 0.757668244 0.750000065
H 0.598872545 0.757668244 0.750000065
K_POINTS automatic
2 4 3 0 0 0
-------------- next part --------------
Program PWSCF v.5.1 starts on 24Apr2015 at 11:30:14
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
Serial version
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
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
Found symmetry operation: I + ( -0.5000 0.5000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 10185 4061 1115 596625 151027 21783
bravais-lattice index = 8
lattice parameter (alat) = 16.9138 a.u.
unit-cell volume = 1561.5179 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 3
number of electrons = 96.00
number of Kohn-Sham states= 120
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 800.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
celldm(1)= 16.913826 celldm(2)= 0.558411 celldm(3)= 0.577920
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.558411 0.000000 )
a(3) = ( 0.000000 0.000000 0.577920 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.790796 0.000000 )
b(3) = ( 0.000000 0.000000 1.730344 )
PseudoPot. # 1 for F read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/F.pbe-n-rrkjus_psl.0.1.UPF
MD5 check sum: 04c7599644978b7d0345d67c6032d20f
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1105 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for H read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/H.pbe-rrkjus.UPF
MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1061 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
F 7.00 18.99840 F( 1.00)
C 4.00 12.01070 C ( 1.00)
H 1.00 1.00794 H ( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.3087220 0.0000000 )
2 C tau( 2) = ( 0.5000000 0.0295163 0.0000000 )
3 C tau( 3) = ( 0.0000000 0.2163894 0.1444799 )
4 C tau( 4) = ( 0.5000000 0.4955947 0.1444799 )
5 F tau( 5) = ( 0.1236092 0.4032555 0.0000000 )
6 F tau( 6) = ( 0.8763908 0.4032555 0.0000000 )
7 F tau( 7) = ( 0.6236093 0.1240498 0.0000000 )
8 F tau( 8) = ( 0.3763907 0.1240498 0.0000000 )
9 H tau( 9) = ( 0.0988725 0.1438849 0.1444800 )
10 H tau( 10) = ( 0.9011275 0.1438849 0.1444800 )
11 H tau( 11) = ( 0.4011275 0.4230902 0.1444799 )
12 H tau( 12) = ( 0.5988725 0.4230902 0.1444799 )
13 C tau( 13) = ( 0.0000000 0.3087219 0.2889599 )
14 C tau( 14) = ( 0.5000000 0.0295163 0.2889599 )
15 C tau( 15) = ( 0.0000000 0.2163894 0.4334398 )
16 C tau( 16) = ( 0.5000000 0.4955947 0.4334398 )
17 F tau( 17) = ( 0.1236093 0.4032554 0.2889599 )
18 F tau( 18) = ( 0.8763907 0.4032554 0.2889599 )
19 F tau( 19) = ( 0.6236093 0.1240499 0.2889599 )
20 F tau( 20) = ( 0.3763907 0.1240499 0.2889599 )
21 H tau( 21) = ( 0.0988725 0.1438849 0.4334398 )
22 H tau( 22) = ( 0.9011275 0.1438849 0.4334398 )
23 H tau( 23) = ( 0.4011275 0.4230902 0.4334398 )
24 H tau( 24) = ( 0.5988725 0.4230902 0.4334398 )
number of k points= 12
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0833333
k( 2) = ( 0.0000000 0.0000000 0.5767814), wk = 0.1666667
k( 3) = ( 0.0000000 0.4476990 0.0000000), wk = 0.1666667
k( 4) = ( 0.0000000 0.4476990 0.5767814), wk = 0.3333333
k( 5) = ( 0.0000000 -0.8953980 0.0000000), wk = 0.0833333
k( 6) = ( 0.0000000 -0.8953980 0.5767814), wk = 0.1666667
k( 7) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0833333
k( 8) = ( -0.5000000 0.0000000 0.5767814), wk = 0.1666667
k( 9) = ( -0.5000000 0.4476990 0.0000000), wk = 0.1666667
k( 10) = ( -0.5000000 0.4476990 0.5767814), wk = 0.3333333
k( 11) = ( -0.5000000 -0.8953980 0.0000000), wk = 0.0833333
k( 12) = ( -0.5000000 -0.8953980 0.5767814), wk = 0.1666667
Dense grid: 596625 G-vectors FFT dimensions: ( 160, 90, 90)
Smooth grid: 151027 G-vectors FFT dimensions: ( 100, 54, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 34.60 Mb ( 18896, 120)
NL pseudopotentials 41.52 Mb ( 18896, 144)
Each V/rho on FFT grid 19.78 Mb ( 1296000)
Each G-vector array 4.55 Mb ( 596625)
G-vector shells 0.59 Mb ( 77940)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 138.40 Mb ( 18896, 480)
Each subspace H/S matrix 3.52 Mb ( 480, 480)
Each <psi_i|beta_j> matrix 0.26 Mb ( 144, 120)
Arrays for rho mixing 158.20 Mb ( 1296000, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 95.22994, renormalised to 96.00000
Starting wfc are 72 randomized atomic wfcs + 48 random wfc
total cpu time spent up to now is 105.2 secs
per-process dynamical memory: 343.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.1
total cpu time spent up to now is 659.4 secs
total energy = -495.78407545 Ry
Harris-Foulkes estimate = -498.94562127 Ry
estimated scf accuracy < 4.49511976 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.68E-03, avg # of iterations = 2.9
total cpu time spent up to now is 977.0 secs
total energy = -496.80645163 Ry
Harris-Foulkes estimate = -497.78480532 Ry
estimated scf accuracy < 1.80180801 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-03, avg # of iterations = 1.4
total cpu time spent up to now is 1231.9 secs
total energy = -497.20130686 Ry
Harris-Foulkes estimate = -497.22830085 Ry
estimated scf accuracy < 0.05095631 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.31E-05, avg # of iterations = 3.7
total cpu time spent up to now is 1555.1 secs
total energy = -497.21242665 Ry
Harris-Foulkes estimate = -497.22156789 Ry
estimated scf accuracy < 0.01837218 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-05, avg # of iterations = 2.4
total cpu time spent up to now is 1828.2 secs
total energy = -497.21655232 Ry
Harris-Foulkes estimate = -497.21667322 Ry
estimated scf accuracy < 0.00040991 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.27E-07, avg # of iterations = 5.2
total cpu time spent up to now is 2131.4 secs
total energy = -497.21664447 Ry
Harris-Foulkes estimate = -497.21664602 Ry
estimated scf accuracy < 0.00001461 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2377.5 secs
total energy = -497.21664805 Ry
Harris-Foulkes estimate = -497.21664818 Ry
estimated scf accuracy < 0.00000126 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 1.9
total cpu time spent up to now is 2617.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 18857 PWs) bands (ev):
-24.5210 -24.4955 -24.0163 -23.9982 -22.9512 -22.9163 -22.6094 -22.5844
-13.8355 -13.7585 -11.3043 -11.2630 -10.2639 -10.2181 -8.6778 -8.2967
-7.0542 -6.7819 -6.5001 -6.3023 -6.0881 -6.0346 -5.7676 -5.6467
-4.8132 -4.5660 -4.4269 -4.2050 -4.1986 -4.1819 -4.0994 -3.3664
-2.9899 -2.8536 -2.4751 -2.4406 -2.2229 -2.2098 -2.2059 -2.1503
-2.1007 -2.0520 -2.0477 -1.8460 -1.8247 -1.8094 -0.0575 -0.0473
5.8140 7.3574 7.5881 8.2967 8.4686 8.6397 8.7348 8.8594
9.4182 9.4192 9.6062 9.9972 10.6817 10.7707 11.0698 11.1180
11.4269 11.4708 11.5208 12.1639 12.3244 12.3696 12.4299 12.8142
13.3156 13.4006 13.8741 14.0268 14.2580 14.8922 15.3985 15.5385
15.5786 16.2141 16.5270 17.2589 17.3256 17.5739 17.6185 17.9092
18.0007 18.2910 18.7822 19.2096 19.3178 20.1724 20.1834 20.2364
20.8440 20.8606 21.2068 21.4087 21.7105 21.8894 21.9345 22.2050
22.5792 23.0318 23.1190 23.1523 23.4361 23.5709 23.7095 23.7516
24.1156 24.2141 24.3802 24.8269 24.9462 25.6044 25.8098 26.0226
k = 0.0000 0.0000 0.5768 ( 18866 PWs) bands (ev):
-24.4012 -24.3774 -24.1493 -24.1291 -22.8685 -22.8359 -22.6977 -22.6700
-13.4806 -13.4126 -12.4628 -12.4262 -8.9175 -8.8054 -8.5429 -8.2061
-6.8360 -6.7463 -6.6139 -6.6038 -6.3563 -6.2306 -5.4147 -5.3964
-5.0578 -4.9258 -4.7542 -4.5291 -4.1944 -4.1109 -3.7561 -3.3778
-2.9237 -2.7900 -2.5629 -2.5211 -2.3607 -2.2986 -2.2696 -2.2103
-2.2072 -2.1492 -1.9891 -1.9825 -1.7410 -1.5725 -0.9825 -0.9473
6.7049 8.2974 8.4883 8.7737 8.8121 8.8419 9.0632 9.0734
9.3744 9.6078 9.6255 9.8095 10.1292 10.2794 10.4473 10.8388
11.0913 11.2453 11.4241 12.2370 12.2630 12.4871 13.6530 13.8228
13.8464 13.9197 14.1303 14.5176 14.6608 14.9987 15.0469 15.1062
15.3587 15.9763 16.1765 16.2209 16.3995 17.5523 17.8328 18.2747
18.4090 18.6347 18.9043 19.1246 19.6035 19.9701 20.2371 20.3610
20.3703 20.4851 20.6495 20.7361 21.1630 21.2378 21.3860 21.4033
22.1034 22.1149 22.4527 23.2360 23.3026 23.7280 23.8660 23.9889
24.1043 24.2117 24.5705 25.0007 25.1207 25.1611 25.4707 25.6640
k = 0.0000 0.4477 0.0000 ( 18843 PWs) bands (ev):
-24.5158 -24.4978 -24.0132 -24.0004 -22.9456 -22.9209 -22.6056 -22.5879
-13.8575 -13.8039 -11.2828 -11.2532 -10.2725 -10.2401 -8.5707 -8.2952
-7.0845 -6.9049 -6.4744 -6.3343 -6.0869 -6.0490 -5.8517 -5.7708
-4.6160 -4.4017 -4.3443 -4.1931 -4.1812 -4.1004 -4.0046 -3.4288
-2.9156 -2.8168 -2.5130 -2.4381 -2.3770 -2.3219 -2.2922 -2.2035
-2.1610 -2.0558 -1.8831 -1.8427 -1.8276 -1.7173 -0.0635 -0.0563
6.1870 7.2902 7.7457 7.7508 7.8276 8.3578 8.7345 8.7656
8.9812 9.2946 9.9946 10.7780 10.7845 10.8268 11.3178 11.3347
11.3601 11.6423 12.2523 12.3186 12.3872 12.4301 12.5862 12.8312
13.0013 13.4216 13.8745 13.9623 14.1986 14.9286 15.3282 15.4542
15.4944 15.6353 16.4560 16.4963 16.6345 17.2254 17.3905 18.0416
18.4645 18.7284 18.8608 19.0327 19.0526 19.7515 19.8996 20.9431
21.1752 21.2087 21.2950 21.3936 21.5132 21.6815 22.0249 22.0781
22.2695 22.8534 22.9457 23.2689 23.3497 23.6890 23.9288 24.0007
24.1757 24.3098 24.5844 24.6528 24.8572 25.1200 25.4625 25.9076
k = 0.0000 0.4477 0.5768 ( 18891 PWs) bands (ev):
-24.3965 -24.3796 -24.1456 -24.1313 -22.8633 -22.8402 -22.6934 -22.6738
-13.4993 -13.4518 -12.4715 -12.4456 -8.8757 -8.7945 -8.4467 -8.2025
-6.8601 -6.7535 -6.7055 -6.6645 -6.3650 -6.2789 -5.4335 -5.4315
-5.0591 -4.9695 -4.5871 -4.4108 -4.0805 -3.9356 -3.7596 -3.4223
-2.8907 -2.7997 -2.5995 -2.5990 -2.4351 -2.3862 -2.3220 -2.2979
-2.1477 -2.1399 -1.9979 -1.9636 -1.6420 -1.5285 -0.9437 -0.9275
7.0629 8.0912 8.1573 8.2982 8.3879 8.6873 8.7332 8.8542
9.4425 9.7853 10.0009 10.3974 10.4215 10.5253 10.5581 10.9259
11.0011 11.5027 11.7488 11.7975 12.2737 12.5103 13.5397 13.6449
13.7266 13.7760 13.9513 14.6463 14.7707 14.9701 15.0171 15.2005
15.4863 15.5856 16.1492 16.4404 17.1566 17.2034 17.9950 18.2984
18.4915 18.6238 19.1651 19.3508 19.5170 19.6968 20.0942 20.2030
20.4228 20.4412 20.5265 20.5641 20.7618 21.3081 21.3369 21.4217
21.9127 22.3004 22.6499 22.7054 23.2732 23.4738 23.4848 23.7989
23.8073 23.8623 24.2266 24.6348 25.0365 25.1342 25.1780 25.2768
k = 0.0000-0.8954 0.0000 ( 18814 PWs) bands (ev):
-24.5053 -24.5053 -24.0064 -24.0064 -22.9327 -22.9327 -22.5966 -22.5966
-13.8637 -13.8637 -11.2521 -11.2521 -10.2715 -10.2715 -8.3806 -8.3806
-7.0654 -7.0654 -6.4075 -6.4075 -6.0745 -6.0745 -5.9099 -5.9099
-4.2659 -4.2659 -4.1840 -4.1840 -4.1802 -4.1802 -3.6566 -3.6566
-2.8104 -2.8104 -2.7434 -2.7434 -2.4870 -2.4870 -2.1844 -2.1844
-2.0705 -2.0705 -1.8350 -1.8350 -1.6771 -1.6771 -0.0675 -0.0675
6.8848 6.8848 7.2103 7.2103 8.2541 8.2541 8.6855 8.6855
8.9757 8.9757 10.3254 10.3254 11.0256 11.0256 11.7249 11.7249
12.0242 12.0242 12.0274 12.0274 12.4175 12.4175 12.7500 12.7500
13.5331 13.5331 13.6616 13.6616 14.6213 14.6213 15.0649 15.0649
15.6697 15.6697 15.8307 15.8307 16.8943 16.8943 17.6429 17.6429
17.8806 17.8806 19.3953 19.3953 19.5361 19.5361 20.3527 20.3527
21.1784 21.1784 21.5078 21.5078 21.8809 21.8809 21.8892 21.8892
22.3886 22.3886 23.2239 23.2239 23.6950 23.6950 24.0618 24.0618
24.1964 24.1964 24.4335 24.4335 25.2291 25.2291 25.5405 25.5406
k = 0.0000-0.8954 0.5768 ( 18832 PWs) bands (ev):
-24.3868 -24.3868 -24.1377 -24.1377 -22.8513 -22.8513 -22.6833 -22.6833
-13.5040 -13.5040 -12.4725 -12.4725 -8.8080 -8.8080 -8.2758 -8.2758
-6.8415 -6.8415 -6.7382 -6.7382 -6.3494 -6.3494 -5.4522 -5.4522
-5.0400 -5.0400 -4.3408 -4.3408 -3.8654 -3.8654 -3.6212 -3.6212
-2.8216 -2.8216 -2.6485 -2.6485 -2.6230 -2.6230 -2.2987 -2.2987
-2.0468 -2.0468 -2.0027 -2.0027 -1.5235 -1.5235 -0.9165 -0.9165
7.6742 7.6742 7.9274 7.9274 8.4346 8.4346 8.5041 8.5041
9.6119 9.6119 10.5467 10.5467 10.7136 10.7136 10.8073 10.8073
11.4970 11.4970 11.6159 11.6159 12.3571 12.3571 13.3507 13.3508
13.5726 13.5726 14.5003 14.5003 14.6731 14.6732 14.8767 14.8767
16.2074 16.2074 16.4121 16.4121 17.2593 17.2593 18.3433 18.3433
18.5364 18.5364 19.3788 19.3788 19.6249 19.6249 19.6593 19.6594
19.9516 19.9516 19.9977 19.9977 20.9259 20.9259 22.1088 22.1088
22.4773 22.4774 22.5424 22.5424 22.9021 22.9021 23.9858 23.9858
24.1616 24.1616 24.3290 24.3290 24.5028 24.5028 24.8579 24.8579
k =-0.5000 0.0000 0.0000 ( 18896 PWs) bands (ev):
-24.5084 -24.5084 -24.0074 -24.0074 -22.9337 -22.9337 -22.5969 -22.5969
-13.7973 -13.7973 -11.2838 -11.2838 -10.2411 -10.2411 -8.5014 -8.5014
-6.9182 -6.9182 -6.4108 -6.4108 -6.0529 -6.0529 -5.7093 -5.7093
-4.7079 -4.7079 -4.2704 -4.2703 -4.1903 -4.1903 -3.7601 -3.7601
-2.9258 -2.9258 -2.3612 -2.3612 -2.2915 -2.2915 -2.1737 -2.1736
-2.1145 -2.1145 -1.9067 -1.9067 -1.8353 -1.8353 -0.0524 -0.0524
6.5476 6.5476 7.8631 7.8631 8.6620 8.6620 8.6825 8.6825
9.1333 9.1333 10.0616 10.0616 10.8257 10.8257 11.4948 11.4948
11.5237 11.5237 11.5717 11.5717 12.3996 12.3996 12.6544 12.6544
13.0152 13.0152 13.9517 13.9517 14.7543 14.7543 15.9727 15.9728
15.9772 15.9772 16.3515 16.3515 17.4399 17.4399 17.4667 17.4668
17.7033 17.7033 18.8872 18.8872 19.5980 19.5980 20.5428 20.5428
20.5752 20.5752 22.0866 22.0867 22.2053 22.2053 22.3246 22.3246
22.7450 22.7450 23.2326 23.2326 23.9199 23.9199 23.9702 23.9702
24.4777 24.4777 24.5952 24.5952 24.7162 24.7162 25.4083 25.4083
k =-0.5000 0.0000 0.5768 ( 18888 PWs) bands (ev):
-24.3894 -24.3894 -24.1393 -24.1393 -22.8521 -22.8521 -22.6838 -22.6838
-13.4469 -13.4469 -12.4445 -12.4445 -8.8628 -8.8628 -8.3858 -8.3858
-6.7196 -6.7196 -6.6888 -6.6888 -6.2861 -6.2861 -5.4051 -5.4051
-4.9989 -4.9989 -4.6565 -4.6565 -3.9742 -3.9742 -3.7261 -3.7261
-2.8630 -2.8630 -2.5217 -2.5217 -2.2977 -2.2977 -2.2145 -2.2145
-2.1277 -2.1277 -2.1188 -2.1188 -1.6446 -1.6446 -0.9606 -0.9606
7.4873 7.4873 8.3790 8.3790 8.8812 8.8812 9.2133 9.2133
9.4657 9.4657 9.6833 9.6833 10.2332 10.2332 10.6655 10.6655
11.3120 11.3120 11.7931 11.7931 12.1578 12.1578 13.7404 13.7404
13.9976 13.9976 14.2941 14.2942 14.8472 14.8472 15.4722 15.4722
16.0464 16.0464 16.4245 16.4245 16.9960 16.9960 17.1791 17.1791
18.0097 18.0098 18.4408 18.4408 19.4583 19.4583 20.0723 20.0723
20.3453 20.3453 20.9395 20.9395 21.4674 21.4674 22.6659 22.6659
22.7614 22.7614 23.6057 23.6057 23.7549 23.7549 23.9471 23.9471
24.0951 24.0951 24.4059 24.4059 24.9693 24.9693 25.0991 25.0991
k =-0.5000 0.4477 0.0000 ( 18880 PWs) bands (ev):
-24.5069 -24.5069 -24.0069 -24.0069 -22.9332 -22.9332 -22.5967 -22.5967
-13.8306 -13.8306 -11.2681 -11.2681 -10.2562 -10.2562 -8.4504 -8.4504
-6.9750 -6.9750 -6.4191 -6.4191 -6.0529 -6.0529 -5.8147 -5.8147
-4.5270 -4.5270 -4.2167 -4.2167 -4.1872 -4.1872 -3.7111 -3.7111
-2.8694 -2.8694 -2.4438 -2.4438 -2.4222 -2.4222 -2.1791 -2.1791
-2.1555 -2.1555 -1.8352 -1.8352 -1.7759 -1.7759 -0.0599 -0.0599
6.5983 6.5983 7.9779 7.9779 7.9929 7.9929 8.8919 8.8919
8.9997 8.9997 10.2400 10.2400 11.0123 11.0123 11.5910 11.5910
11.6394 11.6394 11.6614 11.6614 12.4085 12.4086 12.8817 12.8817
13.1673 13.1673 13.9356 13.9356 14.1846 14.1846 15.5149 15.5149
15.9953 15.9953 16.5439 16.5439 16.9479 16.9479 17.7318 17.7318
18.0977 18.0977 19.0592 19.0592 19.7968 19.7968 19.9749 19.9749
20.7263 20.7263 21.3014 21.3014 22.1137 22.1137 22.1852 22.1852
22.3291 22.3291 23.0757 23.0757 23.7984 23.7984 24.1371 24.1371
24.3996 24.3996 24.9711 24.9711 25.1220 25.1220 25.6772 25.6772
k =-0.5000 0.4477 0.5768 ( 18866 PWs) bands (ev):
-24.3881 -24.3881 -24.1385 -24.1385 -22.8517 -22.8517 -22.6836 -22.6836
-13.4754 -13.4754 -12.4584 -12.4584 -8.8366 -8.8366 -8.3377 -8.3377
-6.7680 -6.7680 -6.7219 -6.7219 -6.3059 -6.3059 -5.4317 -5.4317
-5.0233 -5.0233 -4.5176 -4.5176 -3.9104 -3.9104 -3.6662 -3.6662
-2.8498 -2.8498 -2.5877 -2.5877 -2.4308 -2.4308 -2.2764 -2.2764
-2.0974 -2.0974 -2.0738 -2.0738 -1.5684 -1.5684 -0.9331 -0.9331
7.4798 7.4798 8.3327 8.3327 8.5577 8.5577 8.9252 8.9252
9.5332 9.5332 9.8251 9.8251 10.5656 10.5656 10.9034 10.9034
11.3701 11.3701 11.7429 11.7429 12.3536 12.3536 13.5018 13.5018
13.6116 13.6116 14.3482 14.3482 14.6838 14.6838 15.2372 15.2372
16.0868 16.0868 16.7607 16.7607 16.8685 16.8685 17.6155 17.6155
18.3627 18.3627 18.9560 18.9560 19.5456 19.5456 20.0519 20.0519
20.3611 20.3611 20.9411 20.9411 21.1396 21.1396 21.7670 21.7670
21.7966 21.7966 23.2001 23.2001 23.4084 23.4084 23.9723 23.9723
24.1456 24.1456 24.5263 24.5263 24.6515 24.6515 25.3082 25.3082
k =-0.5000-0.8954 0.0000 ( 18852 PWs) bands (ev):
-24.5053 -24.5053 -24.0064 -24.0064 -22.9327 -22.9327 -22.5966 -22.5966
-13.8632 -13.8632 -11.2520 -11.2520 -10.2712 -10.2712 -8.4022 -8.4022
-7.0259 -7.0259 -6.4272 -6.4272 -6.0529 -6.0529 -5.9145 -5.9145
-4.2924 -4.2924 -4.1840 -4.1840 -4.1597 -4.1597 -3.6705 -3.6705
-2.8127 -2.8126 -2.7228 -2.7228 -2.5277 -2.5277 -2.1847 -2.1847
-2.0689 -2.0689 -1.8350 -1.8350 -1.6525 -1.6525 -0.0674 -0.0674
6.5184 6.5184 7.7267 7.7267 8.1155 8.1155 8.9030 8.9030
9.0368 9.0368 10.2917 10.2917 11.1806 11.1806 11.4115 11.4115
11.6300 11.6300 11.8283 11.8283 12.4174 12.4175 13.2587 13.2587
13.2630 13.2630 13.6384 13.6384 14.3439 14.3439 15.0112 15.0112
16.0636 16.0636 16.3827 16.3827 17.3255 17.3255 17.4800 17.4800
17.7787 17.7787 18.8446 18.8446 19.9339 19.9339 20.4908 20.4908
20.5604 20.5604 21.3928 21.3928 21.8238 21.8238 22.2481 22.2481
22.5970 22.5971 22.6513 22.6513 23.2770 23.2770 23.6867 23.6867
24.5493 24.5493 24.5525 24.5526 25.2552 25.2552 25.4835 25.4835
k =-0.5000-0.8954 0.5768 ( 18892 PWs) bands (ev):
-24.3868 -24.3868 -24.1377 -24.1377 -22.8513 -22.8513 -22.6833 -22.6833
-13.5035 -13.5035 -12.4722 -12.4722 -8.8095 -8.8095 -8.2911 -8.2911
-6.8119 -6.8119 -6.7548 -6.7548 -6.3260 -6.3260 -5.4541 -5.4541
-5.0501 -5.0501 -4.3669 -4.3669 -3.8433 -3.8433 -3.6057 -3.6057
-2.8257 -2.8257 -2.6527 -2.6527 -2.6268 -2.6268 -2.2915 -2.2915
-2.0803 -2.0803 -2.0131 -2.0131 -1.5023 -1.5023 -0.9142 -0.9142
7.3013 7.3013 8.3427 8.3427 8.7206 8.7206 8.7827 8.7827
9.1595 9.1595 10.0822 10.0822 10.6589 10.6589 11.0840 11.0840
11.5926 11.5926 11.7485 11.7485 12.3508 12.3508 13.2248 13.2248
13.3342 13.3343 14.4647 14.4647 14.4888 14.4888 15.1770 15.1770
16.2580 16.2580 16.5698 16.5698 17.3029 17.3029 18.1120 18.1120
18.3782 18.3782 19.5552 19.5552 19.6074 19.6074 19.9307 19.9307
20.0088 20.0088 20.9923 20.9923 21.1833 21.1833 21.3940 21.3940
21.6485 21.6485 22.2281 22.2282 22.7216 22.7216 23.7870 23.7870
24.0156 24.0156 24.4076 24.4076 24.7233 24.7233 24.9086 24.9086
highest occupied, lowest unoccupied level (ev): -0.0473 5.8140
! total energy = -497.21664833 Ry
Harris-Foulkes estimate = -497.21664831 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
one-electron contribution = -364.86760007 Ry
hartree contribution = 224.89584151 Ry
xc contribution = -118.69302696 Ry
ewald contribution = -238.55186281 Ry
convergence has been achieved in 8 iterations
Writing output data file bpvdf.save
init_run : 104.55s CPU 105.06s WALL ( 1 calls)
electrons : 2502.81s CPU 2512.22s WALL ( 1 calls)
Called by init_run:
wfcinit : 84.27s CPU 84.65s WALL ( 1 calls)
potinit : 5.85s CPU 5.93s WALL ( 1 calls)
Called by electrons:
c_bands : 2188.03s CPU 2195.90s WALL ( 8 calls)
sum_band : 263.61s CPU 264.79s WALL ( 8 calls)
v_of_rho : 11.07s CPU 11.24s WALL ( 9 calls)
newd : 44.08s CPU 44.20s WALL ( 9 calls)
mix_rho : 1.15s CPU 1.23s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 4.09s CPU 4.28s WALL ( 204 calls)
cegterg : 2181.28s CPU 2186.54s WALL ( 96 calls)
Called by *egterg:
h_psi : 989.61s CPU 990.15s WALL ( 403 calls)
s_psi : 219.37s CPU 219.37s WALL ( 403 calls)
g_psi : 2.10s CPU 2.10s WALL ( 295 calls)
cdiaghg : 34.25s CPU 34.24s WALL ( 391 calls)
Called by h_psi:
add_vuspsi : 219.44s CPU 219.46s WALL ( 403 calls)
General routines
calbec : 295.92s CPU 295.89s WALL ( 499 calls)
fft : 6.99s CPU 6.99s WALL ( 140 calls)
ffts : 0.19s CPU 0.19s WALL ( 17 calls)
fftw : 468.00s CPU 468.39s WALL ( 68560 calls)
interpolate : 1.24s CPU 1.24s WALL ( 17 calls)
davcio : 0.20s CPU 3.96s WALL ( 368 calls)
PWSCF : 43m27.59s CPU 43m37.53s WALL
This run was terminated on: 12:13:51 24Apr2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
prefix='bpvdf', calculation='nscf', pseudo_dir ='/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE', outdir='/home/francesco/Z_temp/fvdsgdfgsgdfgdf', restart_mode='from_scratch', forc_conv_thr = 1.0d-3, disk_io='high', lberry= .true., gdir= 2, nppstr= 12,
/
&system
ibrav= 8, celldm(1)= 16.916882271, celldm(2)= 0.558096490, celldm(3)= 0.289060330, nat= 12, ntyp= 3, ecutwfc = 80.0, ecutrho= 800.0, nbnd= 120,
/
&electrons
/
ATOMIC_SPECIES
F 18.9984032 F.pbe-n-rrkjus_psl.0.1.UPF
C 12.0107 C.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C 0.000000000 0.552768203 0.000000000
C 0.500000000 0.052768558 0.000000000
C 0.000000000 0.387642434 0.500000000
C 0.500000000 0.887642667 0.500000000
F 0.123594822 0.722174127 0.000000000
F 0.876405178 0.722174127 -0.000000000
F 0.623594806 0.222174443 -0.000000000
F 0.376405194 0.222174443 0.000000000
H 0.098819069 0.257620145 0.500000000
H 0.901180931 0.257620145 0.500000000
H 0.401180975 0.757620354 0.500000000
H 0.598819025 0.757620354 0.500000000
K_POINTS automatic
2 12 4 0 0 0
-------------- next part --------------
Program PWSCF v.5.1 starts on 22Apr2015 at 14:49:32
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
Serial version
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:
/home/francesco/Z_temp/fvdsgdfgsgdfgdf/bpvdf.save/
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 10181 4061 1237 298301 75463 12799
bravais-lattice index = 8
lattice parameter (alat) = 16.9169 a.u.
unit-cell volume = 781.0139 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 48.00
number of Kohn-Sham states= 120
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 800.0000 Ry
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
celldm(1)= 16.916882 celldm(2)= 0.558096 celldm(3)= 0.289060
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.558096 0.000000 )
a(3) = ( 0.000000 0.000000 0.289060 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.791805 0.000000 )
b(3) = ( 0.000000 0.000000 3.459485 )
PseudoPot. # 1 for F read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/F.pbe-n-rrkjus_psl.0.1.UPF
MD5 check sum: 04c7599644978b7d0345d67c6032d20f
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1105 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for H read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/H.pbe-rrkjus.UPF
MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1061 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
F 7.00 18.99840 F( 1.00)
C 4.00 12.01070 C ( 1.00)
H 1.00 1.00794 H ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.3084980 0.0000000 )
2 C tau( 2) = ( 0.5000000 0.0294499 0.0000000 )
3 C tau( 3) = ( 0.0000000 0.2163419 0.1445302 )
4 C tau( 4) = ( 0.5000000 0.4953903 0.1445302 )
5 F tau( 5) = ( 0.1235948 0.4030428 0.0000000 )
6 F tau( 6) = ( 0.8764052 0.4030428 0.0000000 )
7 F tau( 7) = ( 0.6235948 0.1239948 0.0000000 )
8 F tau( 8) = ( 0.3764052 0.1239948 0.0000000 )
9 H tau( 9) = ( 0.0988191 0.1437769 0.1445302 )
10 H tau( 10) = ( 0.9011809 0.1437769 0.1445302 )
11 H tau( 11) = ( 0.4011810 0.4228253 0.1445302 )
12 H tau( 12) = ( 0.5988190 0.4228253 0.1445302 )
number of k points= 72
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.1628914 0.0000000), wk = 0.0208333
k( 3) = ( 0.0000000 0.3257827 0.0000000), wk = 0.0208333
k( 4) = ( 0.0000000 0.4886741 0.0000000), wk = 0.0208333
k( 5) = ( 0.0000000 0.6515654 0.0000000), wk = 0.0208333
k( 6) = ( 0.0000000 0.8144568 0.0000000), wk = 0.0208333
k( 7) = ( 0.0000000 0.9773481 0.0000000), wk = 0.0208333
k( 8) = ( 0.0000000 1.1402395 0.0000000), wk = 0.0208333
k( 9) = ( 0.0000000 1.3031308 0.0000000), wk = 0.0208333
k( 10) = ( 0.0000000 1.4660222 0.0000000), wk = 0.0208333
k( 11) = ( 0.0000000 1.6289135 0.0000000), wk = 0.0208333
k( 12) = ( 0.0000000 1.7918049 0.0000000), wk = 0.0208333
k( 13) = ( 0.0000000 0.0000000 0.8648714), wk = 0.0416667
k( 14) = ( 0.0000000 0.1628914 0.8648714), wk = 0.0416667
k( 15) = ( 0.0000000 0.3257827 0.8648714), wk = 0.0416667
k( 16) = ( 0.0000000 0.4886741 0.8648714), wk = 0.0416667
k( 17) = ( 0.0000000 0.6515654 0.8648714), wk = 0.0416667
k( 18) = ( 0.0000000 0.8144568 0.8648714), wk = 0.0416667
k( 19) = ( 0.0000000 0.9773481 0.8648714), wk = 0.0416667
k( 20) = ( 0.0000000 1.1402395 0.8648714), wk = 0.0416667
k( 21) = ( 0.0000000 1.3031308 0.8648714), wk = 0.0416667
k( 22) = ( 0.0000000 1.4660222 0.8648714), wk = 0.0416667
k( 23) = ( 0.0000000 1.6289135 0.8648714), wk = 0.0416667
k( 24) = ( 0.0000000 1.7918049 0.8648714), wk = 0.0416667
k( 25) = ( 0.0000000 0.0000000 -1.7297427), wk = 0.0208333
k( 26) = ( 0.0000000 0.1628914 -1.7297427), wk = 0.0208333
k( 27) = ( 0.0000000 0.3257827 -1.7297427), wk = 0.0208333
k( 28) = ( 0.0000000 0.4886741 -1.7297427), wk = 0.0208333
k( 29) = ( 0.0000000 0.6515654 -1.7297427), wk = 0.0208333
k( 30) = ( 0.0000000 0.8144568 -1.7297427), wk = 0.0208333
k( 31) = ( 0.0000000 0.9773481 -1.7297427), wk = 0.0208333
k( 32) = ( 0.0000000 1.1402395 -1.7297427), wk = 0.0208333
k( 33) = ( 0.0000000 1.3031308 -1.7297427), wk = 0.0208333
k( 34) = ( 0.0000000 1.4660222 -1.7297427), wk = 0.0208333
k( 35) = ( 0.0000000 1.6289135 -1.7297427), wk = 0.0208333
k( 36) = ( 0.0000000 1.7918049 -1.7297427), wk = 0.0208333
k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333
k( 38) = ( -0.5000000 0.1628914 0.0000000), wk = 0.0208333
k( 39) = ( -0.5000000 0.3257827 0.0000000), wk = 0.0208333
k( 40) = ( -0.5000000 0.4886741 0.0000000), wk = 0.0208333
k( 41) = ( -0.5000000 0.6515654 0.0000000), wk = 0.0208333
k( 42) = ( -0.5000000 0.8144568 0.0000000), wk = 0.0208333
k( 43) = ( -0.5000000 0.9773481 0.0000000), wk = 0.0208333
k( 44) = ( -0.5000000 1.1402395 0.0000000), wk = 0.0208333
k( 45) = ( -0.5000000 1.3031308 0.0000000), wk = 0.0208333
k( 46) = ( -0.5000000 1.4660222 0.0000000), wk = 0.0208333
k( 47) = ( -0.5000000 1.6289135 0.0000000), wk = 0.0208333
k( 48) = ( -0.5000000 1.7918049 0.0000000), wk = 0.0208333
k( 49) = ( -0.5000000 0.0000000 0.8648714), wk = 0.0416667
k( 50) = ( -0.5000000 0.1628914 0.8648714), wk = 0.0416667
k( 51) = ( -0.5000000 0.3257827 0.8648714), wk = 0.0416667
k( 52) = ( -0.5000000 0.4886741 0.8648714), wk = 0.0416667
k( 53) = ( -0.5000000 0.6515654 0.8648714), wk = 0.0416667
k( 54) = ( -0.5000000 0.8144568 0.8648714), wk = 0.0416667
k( 55) = ( -0.5000000 0.9773481 0.8648714), wk = 0.0416667
k( 56) = ( -0.5000000 1.1402395 0.8648714), wk = 0.0416667
k( 57) = ( -0.5000000 1.3031308 0.8648714), wk = 0.0416667
k( 58) = ( -0.5000000 1.4660222 0.8648714), wk = 0.0416667
k( 59) = ( -0.5000000 1.6289135 0.8648714), wk = 0.0416667
k( 60) = ( -0.5000000 1.7918049 0.8648714), wk = 0.0416667
k( 61) = ( -0.5000000 0.0000000 -1.7297427), wk = 0.0208333
k( 62) = ( -0.5000000 0.1628914 -1.7297427), wk = 0.0208333
k( 63) = ( -0.5000000 0.3257827 -1.7297427), wk = 0.0208333
k( 64) = ( -0.5000000 0.4886741 -1.7297427), wk = 0.0208333
k( 65) = ( -0.5000000 0.6515654 -1.7297427), wk = 0.0208333
k( 66) = ( -0.5000000 0.8144568 -1.7297427), wk = 0.0208333
k( 67) = ( -0.5000000 0.9773481 -1.7297427), wk = 0.0208333
k( 68) = ( -0.5000000 1.1402395 -1.7297427), wk = 0.0208333
k( 69) = ( -0.5000000 1.3031308 -1.7297427), wk = 0.0208333
k( 70) = ( -0.5000000 1.4660222 -1.7297427), wk = 0.0208333
k( 71) = ( -0.5000000 1.6289135 -1.7297427), wk = 0.0208333
k( 72) = ( -0.5000000 1.7918049 -1.7297427), wk = 0.0208333
Dense grid: 298301 G-vectors FFT dimensions: ( 160, 90, 45)
Smooth grid: 75463 G-vectors FFT dimensions: ( 100, 54, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 17.42 Mb ( 9516, 120)
NL pseudopotentials 10.45 Mb ( 9516, 72)
Each V/rho on FFT grid 9.89 Mb ( 648000)
Each G-vector array 2.28 Mb ( 298301)
G-vector shells 0.30 Mb ( 39618)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 69.70 Mb ( 9516, 480)
Each subspace H/S matrix 3.52 Mb ( 480, 480)
Each <psi_i|beta_j> matrix 0.13 Mb ( 72, 120)
Check: negative/imaginary core charge= -0.000004 0.000000
The potential is recalculated from file :
/home/francesco/Z_temp/fvdsgdfgsgdfgdf/bpvdf.save/charge-density.dat
Starting wfc are 36 randomized atomic wfcs + 84 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 2.08E-09, avg # of iterations = 15.6
total cpu time spent up to now is 10217.7 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 9399 PWs) bands (ev):
-24.5160 -24.4904 -22.9474 -22.9124 -13.8355 -13.7587 -8.6738 -8.2931
-7.0517 -6.7798 -4.8095 -4.5629 -4.2058 -4.2018 -4.1890 -3.3637
-2.4384 -2.2025 -2.0992 -2.0486 -1.8470 -1.8256 -0.0667 -0.0566
5.8089 7.3422 8.4679 8.6241 8.7322 9.4158 9.6048 9.9991
11.0716 11.5196 12.3780 12.4385 12.8127 13.3987 13.8745 14.0244
15.5685 17.3232 17.6119 19.2044 19.3138 20.1716 20.8339 21.4038
21.7091 23.1151 23.1528 23.4322 23.5765 23.7296 24.0942 24.2234
24.8210 26.0173 26.1752 26.2233 26.3755 28.1681 28.2369 28.5829
28.8624 28.9325 29.3467 29.5406 30.0385 30.0797 30.4769 30.7501
31.4376 31.6220 33.2753 33.5164 34.0075 34.5558 34.5577 34.9718
35.0099 35.1449 35.2953 35.6738 35.6751 35.7738 36.3726 37.4017
37.5489 37.8831 38.0754 38.1624 38.5332 38.8334 39.2400 39.3509
39.8596 40.9537 41.2052 41.6531 41.8189 43.0273 43.1166 43.1604
43.5931 43.8788 43.8865 44.0581 44.6998 44.8566 45.8350 46.3031
46.7060 46.9072 47.3246 47.4627 47.4966 48.2903 48.5866 48.8592
k = 0.0000 0.1629 0.0000 ( 9401 PWs) bands (ev):
-24.5152 -24.4907 -22.9466 -22.9131 -13.8393 -13.7658 -8.6580 -8.2914
-7.0574 -6.7995 -4.7821 -4.5383 -4.2049 -4.1889 -4.1713 -3.3708
-2.4163 -2.2367 -2.0981 -2.0915 -1.8465 -1.8260 -0.0677 -0.0580
5.8635 7.3367 8.3310 8.4709 8.6373 9.4083 9.8878 9.9795
11.0264 11.6830 12.3806 12.4387 12.8212 13.3009 13.9843 14.0655
15.5334 17.2968 17.6682 19.1598 19.4018 20.0022 20.9036 21.4402
21.4880 22.9969 23.1904 23.2089 23.7184 23.7973 24.0641 24.5894
24.8565 25.9606 26.2308 26.2544 26.3774 27.9836 27.9921 28.0083
28.6493 28.9264 29.6158 30.1195 30.1394 30.1532 30.4476 30.7408
31.4171 32.3790 33.1710 33.2641 34.1680 34.4195 34.6737 34.7189
35.0040 35.0193 35.5329 35.5760 35.5912 35.9754 36.3284 37.2214
37.3369 37.8179 38.2324 38.2366 38.2706 38.7670 39.5576 39.6838
39.8156 40.9674 41.4633 41.4839 41.7659 43.0241 43.0249 43.3532
43.8122 43.8694 44.0828 44.2298 44.3561 44.9557 45.4439 45.9818
46.2316 46.3732 47.0091 47.4466 47.6987 47.8213 48.7921 48.8054
k = 0.0000 0.3258 0.0000 ( 9395 PWs) bands (ev):
-24.5131 -24.4916 -22.9443 -22.9149 -13.8489 -13.7849 -8.6136 -8.2892
-7.0712 -6.8518 -4.7020 -4.4696 -4.2026 -4.1885 -4.0876 -3.3945
-2.3546 -2.3332 -2.2347 -2.0716 -1.8452 -1.8272 -0.0703 -0.0618
6.0171 7.3137 8.0136 8.0415 8.6762 9.3650 9.9635 10.3869
10.9059 12.0532 12.3879 12.4390 12.8334 13.1297 13.8988 14.5021
15.4329 17.2433 17.8357 18.9770 19.5256 19.6469 21.0951 21.2249
21.5544 22.6315 22.8985 23.2500 23.6905 23.9844 24.1715 24.8903
25.0894 25.7567 26.2502 26.3804 26.5614 27.2219 27.4098 27.7440
28.8517 28.9777 29.8314 29.9709 30.2480 30.4173 30.8106 31.3622
31.8372 32.7453 32.9516 33.6688 33.8371 34.0156 34.3404 34.9398
35.0048 35.0180 35.0798 35.4461 36.2328 36.4500 36.5125 36.8134
37.2441 37.5957 38.1276 38.3407 38.5048 38.5986 38.8627 40.0504
40.5550 40.9285 41.0443 41.5828 42.4014 42.8011 42.8510 43.2457
43.5667 43.8019 44.0123 44.3210 44.8724 45.1225 45.3832 45.4870
45.4923 46.0963 46.9982 47.2370 47.3989 47.8684 48.1872 48.7483
k = 0.0000 0.4887 0.0000 ( 9403 PWs) bands (ev):
-24.5099 -24.4931 -22.9407 -22.9178 -13.8603 -13.8109 -8.5492 -8.2936
-7.0853 -6.9207 -4.5779 -4.3730 -4.1993 -4.1883 -3.9698 -3.4391
-2.4723 -2.4236 -2.2665 -2.0487 -1.8431 -1.8290 -0.0736 -0.0670
6.2417 7.2571 7.6547 7.6659 8.7389 9.2668 10.0108 10.7429
10.9033 12.3774 12.3985 12.4384 12.8255 12.9586 13.8859 15.0869
15.2747 17.2216 18.1174 18.6224 18.8535 19.9816 21.2353 21.3527
21.7239 21.8871 22.9788 23.2697 23.6600 23.8803 24.3246 24.8239
25.0542 25.3366 26.2756 26.3789 26.7680 26.9316 27.0984 27.8119
29.1964 29.2657 30.0137 30.1595 30.4852 30.7944 31.0021 31.3454
31.9810 32.7153 32.9025 33.2761 33.4037 34.4777 34.4932 34.6085
34.6611 35.1191 35.3282 35.8175 36.2631 36.7579 37.0274 37.2424
37.2510 37.7946 37.9116 38.1365 38.2510 38.3645 38.6975 40.2213
40.2999 40.3106 41.0769 41.1982 42.2046 42.3802 42.8328 43.4690
43.5917 43.7060 44.5335 44.5702 44.9166 45.2876 45.5542 45.8549
46.1142 46.3329 46.5437 46.7050 46.7678 47.3585 47.4923 48.0198
k = 0.0000 0.6516 0.0000 ( 9383 PWs) bands (ev):
-24.5061 -24.4954 -22.9363 -22.9217 -13.8682 -13.8370 -8.4764 -8.3125
-7.0901 -6.9890 -4.4308 -4.2815 -4.1957 -4.1887 -3.8390 -3.5074
-2.6198 -2.6104 -2.1730 -2.0365 -1.8404 -1.8315 -0.0763 -0.0721
6.5007 7.1489 7.3712 7.3866 8.8212 9.1435 10.1161 10.5687
11.3919 12.4103 12.4188 12.4357 12.7916 12.8244 14.0902 15.0596
15.7708 17.2844 18.0994 18.1922 18.5276 20.1575 21.3113 21.4758
21.5692 21.8873 23.1322 23.2511 23.6435 23.7788 24.2881 24.6013
24.6432 24.8119 26.3022 26.3689 26.5809 26.6943 27.6032 27.9778
29.6852 29.9864 30.1740 30.5540 30.8402 31.1181 31.2897 31.3594
31.4288 31.9855 32.5140 32.7000 34.1000 34.1551 34.2703 34.6476
34.6929 34.9627 35.7592 36.4970 36.7836 36.9464 37.2908 37.2912
37.3683 37.5804 37.7080 38.0330 38.4317 38.4620 38.4902 39.5901
40.0740 40.5715 40.6071 40.7708 41.6107 42.3632 42.6509 43.2743
44.0939 44.2598 44.4234 44.6648 44.7017 45.5847 45.6868 45.9020
45.9329 46.0939 46.4168 46.6652 47.5362 47.6157 47.6974 47.7204
k = 0.0000 0.8145 0.0000 ( 9396 PWs) bands (ev):
-24.5021 -24.4985 -22.9313 -22.9264 -13.8679 -13.8573 -8.4069 -8.3504
-7.0777 -7.0437 -4.3020 -4.2453 -4.1924 -4.1900 -3.7118 -3.5992
-2.7268 -2.7242 -2.0957 -2.0494 -1.8374 -1.8344 -0.0772 -0.0757
6.7571 6.9801 7.2244 7.2306 8.9176 9.0249 10.2509 10.4024
11.8309 12.1938 12.4213 12.4301 12.7550 12.7561 14.4392 14.7806
16.5142 17.2582 17.5270 17.7974 19.0762 19.7179 21.3779 21.5907
21.7792 21.9418 23.2204 23.2246 23.6545 23.7000 24.2040 24.2482
24.4607 24.4732 26.3277 26.3508 26.5502 26.5912 27.8862 27.9931
30.3098 30.4369 30.8283 30.8461 30.9393 31.0011 31.1803 31.3420
31.4624 31.7223 32.0120 32.2704 34.1893 34.2187 34.4178 34.5509
34.5630 34.7093 36.1231 36.2530 36.4457 36.5341 37.5459 37.5994
37.6995 37.7353 38.0279 38.0643 38.4404 38.7607 38.9607 39.7547
39.7741 40.0631 40.1553 40.5247 41.9774 41.9902 42.4473 42.8800
43.9384 44.0024 44.3543 44.6805 44.8383 44.8588 45.8834 45.9186
46.5179 46.5370 46.6555 46.8778 47.4595 47.8630 47.8695 48.1179
k = 0.0000 0.9773 0.0000 ( 9396 PWs) bands (ev):
-24.5021 -24.4985 -22.9313 -22.9264 -13.8679 -13.8573 -8.4069 -8.3504
-7.0777 -7.0437 -4.3020 -4.2453 -4.1924 -4.1900 -3.7118 -3.5992
-2.7268 -2.7242 -2.0957 -2.0494 -1.8374 -1.8344 -0.0772 -0.0757
6.7571 6.9801 7.2244 7.2306 8.9176 9.0249 10.2509 10.4024
11.8309 12.1938 12.4213 12.4301 12.7550 12.7561 14.4392 14.7806
16.5142 17.2582 17.5270 17.7974 19.0762 19.7179 21.3779 21.5907
21.7792 21.9418 23.2204 23.2246 23.6545 23.7000 24.2040 24.2482
24.4607 24.4732 26.3277 26.3508 26.5502 26.5912 27.8862 27.9931
30.3098 30.4369 30.8283 30.8461 30.9393 31.0011 31.1803 31.3420
31.4624 31.7223 32.0120 32.2704 34.1893 34.2187 34.4178 34.5509
34.5630 34.7093 36.1231 36.2530 36.4457 36.5341 37.5459 37.5994
37.6995 37.7353 38.0279 38.0643 38.4404 38.7607 38.9607 39.7547
39.7741 40.0631 40.1553 40.5247 41.9774 41.9902 42.4473 42.8800
43.9384 44.0024 44.3543 44.6805 44.8383 44.8588 45.8834 45.9186
46.5179 46.5370 46.6555 46.8778 47.4595 47.8630 47.8695 48.1179
k = 0.0000 1.1402 0.0000 ( 9383 PWs) bands (ev):
-24.5061 -24.4954 -22.9363 -22.9217 -13.8682 -13.8370 -8.4764 -8.3125
-7.0901 -6.9890 -4.4308 -4.2815 -4.1957 -4.1887 -3.8390 -3.5074
-2.6198 -2.6104 -2.1730 -2.0365 -1.8404 -1.8315 -0.0763 -0.0721
6.5007 7.1489 7.3712 7.3866 8.8212 9.1435 10.1161 10.5687
11.3919 12.4103 12.4188 12.4357 12.7916 12.8244 14.0902 15.0596
15.7708 17.2844 18.0994 18.1922 18.5276 20.1575 21.3113 21.4758
21.5692 21.8873 23.1322 23.2511 23.6435 23.7788 24.2881 24.6013
24.6432 24.8119 26.3022 26.3689 26.5809 26.6943 27.6032 27.9778
29.6852 29.9864 30.1740 30.5540 30.8402 31.1181 31.2897 31.3594
31.4288 31.9855 32.5140 32.7000 34.1000 34.1551 34.2703 34.6476
34.6929 34.9627 35.7592 36.4970 36.7836 36.9464 37.2908 37.2912
37.3683 37.5804 37.7080 38.0330 38.4317 38.4620 38.4902 39.5901
40.0740 40.5715 40.6071 40.7708 41.6107 42.3632 42.6509 43.2743
44.0939 44.2598 44.4234 44.6648 44.7017 45.5847 45.6868 45.9020
45.9329 46.0939 46.4168 46.6652 47.5362 47.6157 47.6974 47.7204
k = 0.0000 1.3031 0.0000 ( 9403 PWs) bands (ev):
-24.5099 -24.4931 -22.9407 -22.9178 -13.8603 -13.8109 -8.5492 -8.2936
-7.0853 -6.9207 -4.5779 -4.3730 -4.1993 -4.1883 -3.9698 -3.4391
-2.4723 -2.4236 -2.2665 -2.0487 -1.8431 -1.8290 -0.0736 -0.0670
6.2417 7.2571 7.6547 7.6659 8.7389 9.2668 10.0108 10.7429
10.9033 12.3774 12.3985 12.4384 12.8255 12.9586 13.8859 15.0869
15.2747 17.2216 18.1174 18.6224 18.8535 19.9816 21.2353 21.3527
21.7239 21.8871 22.9788 23.2697 23.6600 23.8803 24.3246 24.8239
25.0542 25.3366 26.2756 26.3789 26.7680 26.9316 27.0984 27.8119
29.1964 29.2657 30.0137 30.1595 30.4852 30.7944 31.0021 31.3454
31.9810 32.7153 32.9025 33.2761 33.4037 34.4777 34.4932 34.6085
34.6611 35.1191 35.3282 35.8175 36.2631 36.7579 37.0274 37.2424
37.2510 37.7946 37.9116 38.1365 38.2510 38.3645 38.6975 40.2213
40.2999 40.3106 41.0769 41.1982 42.2046 42.3802 42.8328 43.4690
43.5917 43.7060 44.5335 44.5702 44.9166 45.2876 45.5542 45.8549
46.1142 46.3329 46.5437 46.7050 46.7678 47.3585 47.4923 48.0198
k = 0.0000 1.4660 0.0000 ( 9395 PWs) bands (ev):
-24.5131 -24.4916 -22.9443 -22.9149 -13.8489 -13.7849 -8.6136 -8.2892
-7.0712 -6.8518 -4.7020 -4.4696 -4.2026 -4.1885 -4.0876 -3.3945
-2.3546 -2.3332 -2.2347 -2.0716 -1.8452 -1.8272 -0.0703 -0.0618
6.0171 7.3137 8.0136 8.0415 8.6762 9.3650 9.9635 10.3869
10.9059 12.0532 12.3879 12.4390 12.8334 13.1297 13.8988 14.5021
15.4329 17.2433 17.8357 18.9770 19.5256 19.6469 21.0951 21.2249
21.5544 22.6315 22.8985 23.2500 23.6905 23.9844 24.1715 24.8903
25.0894 25.7567 26.2502 26.3804 26.5614 27.2219 27.4098 27.7440
28.8517 28.9777 29.8314 29.9709 30.2480 30.4173 30.8106 31.3622
31.8372 32.7453 32.9516 33.6688 33.8371 34.0156 34.3404 34.9398
35.0048 35.0180 35.0798 35.4461 36.2328 36.4500 36.5125 36.8134
37.2441 37.5957 38.1276 38.3407 38.5048 38.5986 38.8627 40.0504
40.5550 40.9285 41.0443 41.5828 42.4014 42.8011 42.8510 43.2457
43.5667 43.8019 44.0123 44.3210 44.8724 45.1225 45.3832 45.4870
45.4923 46.0963 46.9982 47.2370 47.3989 47.8684 48.1872 48.7483
k = 0.0000 1.6289 0.0000 ( 9401 PWs) bands (ev):
-24.5152 -24.4907 -22.9466 -22.9131 -13.8393 -13.7658 -8.6580 -8.2914
-7.0574 -6.7995 -4.7821 -4.5383 -4.2049 -4.1889 -4.1713 -3.3708
-2.4163 -2.2367 -2.0981 -2.0915 -1.8465 -1.8260 -0.0677 -0.0580
5.8635 7.3367 8.3310 8.4709 8.6373 9.4083 9.8878 9.9795
11.0264 11.6830 12.3806 12.4387 12.8212 13.3009 13.9843 14.0655
15.5334 17.2968 17.6682 19.1598 19.4018 20.0022 20.9036 21.4402
21.4880 22.9969 23.1904 23.2089 23.7184 23.7973 24.0641 24.5894
24.8565 25.9606 26.2308 26.2544 26.3774 27.9836 27.9921 28.0083
28.6493 28.9264 29.6158 30.1195 30.1394 30.1532 30.4476 30.7408
31.4171 32.3790 33.1710 33.2641 34.1680 34.4195 34.6737 34.7189
35.0040 35.0193 35.5329 35.5760 35.5912 35.9754 36.3284 37.2214
37.3369 37.8179 38.2324 38.2366 38.2706 38.7670 39.5576 39.6838
39.8156 40.9674 41.4633 41.4839 41.7659 43.0241 43.0249 43.3532
43.8122 43.8694 44.0828 44.2298 44.3561 44.9557 45.4439 45.9818
46.2316 46.3732 47.0091 47.4466 47.6987 47.8213 48.7921 48.8054
k = 0.0000 1.7918 0.0000 ( 9399 PWs) bands (ev):
-24.5160 -24.4904 -22.9474 -22.9124 -13.8355 -13.7587 -8.6738 -8.2931
-7.0517 -6.7798 -4.8095 -4.5629 -4.2058 -4.2018 -4.1890 -3.3637
-2.4384 -2.2025 -2.0992 -2.0486 -1.8470 -1.8256 -0.0667 -0.0566
5.8089 7.3422 8.4679 8.6241 8.7322 9.4158 9.6048 9.9991
11.0716 11.5196 12.3780 12.4385 12.8127 13.3987 13.8745 14.0244
15.5685 17.3232 17.6119 19.2044 19.3138 20.1716 20.8339 21.4038
21.7091 23.1151 23.1528 23.4322 23.5765 23.7296 24.0942 24.2234
24.8210 26.0173 26.1752 26.2233 26.3755 28.1681 28.2369 28.5829
28.8624 28.9325 29.3467 29.5406 30.0385 30.0797 30.4769 30.7501
31.4376 31.6220 33.2753 33.5164 34.0075 34.5558 34.5577 34.9718
35.0099 35.1449 35.2953 35.6738 35.6751 35.7738 36.3726 37.4017
37.5489 37.8831 38.0754 38.1624 38.5332 38.8334 39.2400 39.3509
39.8596 40.9537 41.2052 41.6531 41.8189 43.0273 43.1166 43.1604
43.5931 43.8788 43.8865 44.0581 44.6998 44.8566 45.8350 46.3031
46.7060 46.9072 47.3246 47.4627 47.4966 48.2903 48.5866 48.8592
k = 0.0000 0.0000 0.8649 ( 9444 PWs) bands (ev):
-24.2731 -24.2510 -22.7807 -22.7505 -13.0485 -12.9928 -8.5289 -8.2758
-6.6020 -6.4181 -6.3104 -6.2570 -4.8005 -4.6168 -4.0882 -3.4980
-2.6205 -2.5235 -2.4930 -2.4455 -2.2811 -1.9740 -1.4509 -1.3453
7.5192 8.8879 8.9756 9.2790 9.5444 9.6797 9.8492 10.8656
11.3029 11.3778 13.1268 13.3117 14.1578 14.5041 14.7530 14.9087
15.3561 16.6249 16.9186 17.8156 18.4707 18.5360 19.6963 20.3990
20.5784 20.6173 20.9223 21.6716 21.7894 22.9615 23.6842 23.9449
24.1587 24.4686 24.7990 25.4039 25.8349 26.0286 27.7752 27.9026
27.9314 28.0582 28.4840 29.5223 30.0196 30.6585 30.7444 31.1089
31.6415 32.0362 32.2564 32.3131 33.5798 33.6208 34.4644 34.8789
35.1611 36.0798 36.3622 36.4558 36.7516 37.3139 37.5736 37.8682
38.6507 38.9915 39.9209 40.4611 40.7624 41.1600 41.4597 41.6687
41.7954 41.8104 41.9199 42.4554 43.0293 43.5014 43.5292 43.9402
44.4997 44.9899 45.0526 45.2777 45.8309 45.8962 46.0914 46.8970
47.0213 47.7267 47.9114 48.1588 48.4620 48.5514 48.6932 48.8003
k = 0.0000 0.1629 0.8649 ( 9452 PWs) bands (ev):
-24.2725 -24.2513 -22.7801 -22.7511 -13.0510 -12.9976 -8.5173 -8.2733
-6.6053 -6.4302 -6.3138 -6.2643 -4.7866 -4.6089 -4.0664 -3.4987
-2.6316 -2.5267 -2.5141 -2.4651 -2.2562 -1.9716 -1.4390 -1.3405
7.5471 8.7459 8.8929 9.2288 9.7158 9.7294 9.8690 10.9359
11.3017 11.3108 13.1433 13.2917 14.1671 14.4567 14.6580 14.9047
15.4940 16.6041 16.9978 17.8112 18.5147 18.5259 19.7419 20.3762
20.5579 20.6289 20.7451 21.7220 21.8523 22.9175 23.7795 23.7823
23.9285 24.2533 24.9136 25.2931 26.0263 26.3876 27.6002 27.8331
27.8941 28.0476 28.4960 29.6659 29.8374 30.6333 30.7626 31.2853
31.3368 32.1717 32.2926 32.4808 33.7186 33.9390 34.6232 34.8729
34.9884 36.1354 36.2796 36.6665 36.7952 37.3014 37.7937 37.8286
38.5771 38.7878 39.6447 40.4533 40.6872 41.2690 41.5376 41.6017
41.9527 42.1291 42.1975 42.2603 43.0218 43.2633 43.4013 44.0891
44.2161 44.9002 45.0553 45.1304 45.6878 45.7091 45.8227 46.6335
47.0893 47.5584 47.6936 48.4333 48.4843 48.5188 48.8606 49.1494
k = 0.0000 0.3258 0.8649 ( 9443 PWs) bands (ev):
-24.2708 -24.2521 -22.7781 -22.7527 -13.0574 -13.0107 -8.4847 -8.2680
-6.6131 -6.4628 -6.3230 -6.2835 -4.7485 -4.5893 -4.0055 -3.5041
-2.6604 -2.5679 -2.5354 -2.5027 -2.2023 -1.9667 -1.4099 -1.3291
7.6309 8.5074 8.6964 9.1050 9.8415 9.9222 10.0412 11.0862
11.1605 11.2961 13.1548 13.2246 14.2042 14.3388 14.4840 14.8902
15.8205 16.5964 17.1955 17.8049 18.4653 18.6175 19.7132 20.3534
20.4864 20.5123 20.6596 21.8271 21.9484 22.8325 23.0006 23.8565
24.0043 24.3694 24.7620 25.0244 26.0025 26.9201 27.2551 27.9751
27.9938 28.0154 28.4828 29.5055 29.9990 30.5839 30.8672 31.0169
31.6224 32.2226 32.5569 32.6910 34.0497 34.3759 34.6409 34.8277
35.2900 35.9637 36.4906 36.8661 37.1106 37.2418 37.7160 38.2443
38.3291 38.3927 39.5295 40.4445 41.0259 41.1965 41.2017 41.5857
41.7239 42.0704 42.4991 42.5160 42.7182 43.0040 43.1828 44.0373
44.0960 44.2026 45.0430 45.1550 45.4752 45.9210 46.0212 46.1176
46.9413 47.4888 48.1668 48.4920 48.6049 48.6371 48.7759 49.1090
k = 0.0000 0.4887 0.8649 ( 9436 PWs) bands (ev):
-24.2681 -24.2536 -22.7751 -22.7553 -13.0648 -13.0287 -8.4372 -8.2656
-6.6207 -6.5067 -6.3347 -6.3081 -4.6956 -4.5678 -3.9170 -3.5227
-2.6955 -2.6331 -2.5473 -2.5368 -2.1406 -1.9647 -1.3762 -1.3177
7.7702 8.3025 8.4730 8.9279 9.9676 9.9925 10.3860 11.0243
11.2108 11.2782 13.1071 13.1127 14.2135 14.2857 14.3254 14.8574
16.2610 16.6688 17.4342 17.8137 18.3900 18.6415 19.5697 19.9210
20.3432 20.5927 20.9370 21.7324 22.0083 22.7014 22.8763 23.6788
24.2170 24.4127 24.4848 24.7126 25.8036 26.4429 26.9646 27.7370
28.4874 28.5213 29.0770 29.4006 30.3302 30.4118 30.9658 31.1486
31.7284 32.0843 32.7947 33.1193 34.1356 34.3565 34.7650 35.1141
35.7079 35.7204 36.8560 36.9527 37.1148 37.6238 37.9410 38.0400
38.1092 38.7417 39.6817 39.8656 40.4984 40.6001 41.5956 41.7435
41.8216 41.8389 42.2948 42.4122 42.4531 42.9641 43.1191 43.3493
44.0961 44.3042 45.0393 45.4654 45.5027 45.5957 46.6244 47.0660
47.1531 47.2156 48.0085 48.2187 48.5059 48.6556 48.7662 48.9531
k = 0.0000 0.6516 0.8649 ( 9444 PWs) bands (ev):
-24.2650 -24.2558 -22.7713 -22.7588 -13.0698 -13.0470 -8.3838 -8.2731
-6.6221 -6.5514 -6.3449 -6.3304 -4.6400 -4.5565 -3.8153 -3.5627
-2.7242 -2.6898 -2.5594 -2.5591 -2.0811 -1.9719 -1.3472 -1.3120
7.9612 8.1680 8.2826 8.7039 10.0592 10.0671 10.7053 10.9776
11.2315 11.2407 12.9789 13.0239 14.1337 14.2081 14.4132 14.7955
16.7194 16.8162 17.6828 17.8589 18.2641 18.5666 19.5211 19.5696
20.1233 20.1603 21.5170 21.6311 22.2053 22.6148 23.2390 23.3356
24.1315 24.3370 24.4365 24.4693 25.4371 25.8207 26.8381 27.3802
28.6012 29.3502 29.4816 30.1879 30.2140 30.5874 31.0670 31.4807
31.5412 32.0042 33.0061 33.4840 33.5550 34.4184 34.9992 35.4129
35.5375 36.0183 36.8940 37.0249 37.1944 37.6887 38.0098 38.1541
38.6801 38.8191 38.8496 39.5300 40.4505 40.4719 41.4135 41.4910
41.6414 41.8844 42.1811 42.3796 42.5904 43.0224 43.0665 43.2052
44.3547 44.5423 44.9759 45.6804 45.6942 45.9384 46.5389 47.0653
47.3889 47.4029 47.4453 47.9329 48.5363 48.7293 48.8069 49.0185
k = 0.0000 0.8145 0.8649 ( 9426 PWs) bands (ev):
-24.2616 -24.2585 -22.7671 -22.7628 -13.0691 -13.0613 -8.3339 -8.2957
-6.6121 -6.5882 -6.3495 -6.3450 -4.5932 -4.5641 -3.7149 -3.6278
-2.7364 -2.7257 -2.5690 -2.5676 -2.0303 -1.9932 -1.3265 -1.3148
8.1187 8.1588 8.1939 8.4502 10.1037 10.1115 10.9705 11.0354
11.1426 11.1566 12.9117 12.9373 14.1101 14.1362 14.5614 14.6960
16.9680 16.9866 17.9556 18.0144 18.1016 18.3680 19.4252 19.6337
19.6355 19.8632 21.8061 22.0561 22.1645 22.8034 22.9594 23.3971
23.9875 24.3202 24.3648 24.3725 25.1988 25.3613 26.8800 27.0680
28.8670 29.2393 30.2230 30.4809 30.6494 30.8250 31.0032 31.0701
31.8322 31.9968 33.3294 33.3720 33.5941 34.0736 35.1993 35.3650
35.5343 35.7454 36.9444 36.9948 37.5715 37.6455 38.0800 38.1861
38.5406 39.0168 39.1350 39.3248 39.9962 40.5765 40.7752 41.1258
41.7783 42.0458 42.1817 42.3413 43.0069 43.1785 43.2108 43.7030
43.8791 44.8531 45.2743 45.7165 45.8890 45.8899 46.3248 46.5832
47.2165 47.4488 47.5324 48.0088 48.0438 48.3140 48.7418 49.0403
k = 0.0000 0.9773 0.8649 ( 9426 PWs) bands (ev):
-24.2616 -24.2585 -22.7671 -22.7628 -13.0691 -13.0613 -8.3339 -8.2957
-6.6121 -6.5882 -6.3495 -6.3450 -4.5932 -4.5641 -3.7149 -3.6278
-2.7364 -2.7257 -2.5690 -2.5676 -2.0303 -1.9932 -1.3265 -1.3148
8.1187 8.1588 8.1939 8.4502 10.1037 10.1115 10.9705 11.0354
11.1426 11.1566 12.9117 12.9373 14.1101 14.1362 14.5614 14.6960
16.9680 16.9866 17.9556 18.0144 18.1016 18.3680 19.4252 19.6337
19.6355 19.8632 21.8061 22.0561 22.1645 22.8034 22.9594 23.3971
23.9875 24.3202 24.3648 24.3725 25.1988 25.3613 26.8800 27.0680
28.8670 29.2393 30.2230 30.4809 30.6494 30.8250 31.0032 31.0701
31.8322 31.9968 33.3294 33.3720 33.5941 34.0736 35.1993 35.3650
35.5343 35.7454 36.9444 36.9948 37.5715 37.6455 38.0800 38.1861
38.5406 39.0168 39.1350 39.3248 39.9962 40.5765 40.7752 41.1258
41.7783 42.0458 42.1817 42.3413 43.0069 43.1785 43.2108 43.7030
43.8791 44.8531 45.2743 45.7165 45.8890 45.8899 46.3248 46.5832
47.2165 47.4488 47.5324 48.0088 48.0438 48.3140 48.7418 49.0403
k = 0.0000 1.1402 0.8649 ( 9444 PWs) bands (ev):
-24.2650 -24.2558 -22.7713 -22.7588 -13.0698 -13.0470 -8.3838 -8.2731
-6.6221 -6.5514 -6.3449 -6.3304 -4.6400 -4.5565 -3.8153 -3.5627
-2.7242 -2.6898 -2.5594 -2.5591 -2.0811 -1.9719 -1.3472 -1.3120
7.9612 8.1680 8.2826 8.7039 10.0592 10.0671 10.7053 10.9776
11.2315 11.2407 12.9789 13.0239 14.1337 14.2081 14.4132 14.7955
16.7194 16.8162 17.6828 17.8589 18.2641 18.5666 19.5211 19.5696
20.1233 20.1603 21.5170 21.6311 22.2053 22.6148 23.2390 23.3356
24.1315 24.3370 24.4365 24.4693 25.4371 25.8207 26.8381 27.3802
28.6012 29.3502 29.4816 30.1879 30.2140 30.5874 31.0670 31.4807
31.5412 32.0042 33.0061 33.4840 33.5550 34.4184 34.9992 35.4129
35.5375 36.0183 36.8940 37.0249 37.1944 37.6887 38.0098 38.1541
38.6801 38.8191 38.8496 39.5300 40.4505 40.4719 41.4135 41.4910
41.6414 41.8844 42.1811 42.3796 42.5904 43.0224 43.0665 43.2052
44.3547 44.5423 44.9759 45.6804 45.6942 45.9384 46.5389 47.0653
47.3889 47.4029 47.4453 47.9329 48.5363 48.7293 48.8069 49.0185
k = 0.0000 1.3031 0.8649 ( 9436 PWs) bands (ev):
-24.2681 -24.2536 -22.7751 -22.7553 -13.0648 -13.0287 -8.4372 -8.2656
-6.6207 -6.5067 -6.3347 -6.3081 -4.6956 -4.5678 -3.9170 -3.5227
-2.6955 -2.6331 -2.5473 -2.5368 -2.1406 -1.9647 -1.3762 -1.3177
7.7702 8.3025 8.4730 8.9279 9.9676 9.9925 10.3860 11.0243
11.2108 11.2782 13.1071 13.1127 14.2135 14.2857 14.3254 14.8574
16.2610 16.6688 17.4342 17.8137 18.3900 18.6415 19.5697 19.9210
20.3432 20.5927 20.9370 21.7324 22.0083 22.7014 22.8763 23.6788
24.2170 24.4127 24.4848 24.7126 25.8036 26.4429 26.9646 27.7370
28.4874 28.5213 29.0770 29.4006 30.3302 30.4118 30.9658 31.1486
31.7284 32.0843 32.7947 33.1193 34.1356 34.3565 34.7650 35.1141
35.7079 35.7204 36.8560 36.9527 37.1148 37.6238 37.9410 38.0400
38.1092 38.7417 39.6817 39.8656 40.4984 40.6001 41.5956 41.7435
41.8216 41.8389 42.2948 42.4122 42.4531 42.9641 43.1191 43.3493
44.0961 44.3042 45.0393 45.4654 45.5027 45.5957 46.6244 47.0660
47.1531 47.2156 48.0085 48.2187 48.5059 48.6556 48.7662 48.9531
k = 0.0000 1.4660 0.8649 ( 9443 PWs) bands (ev):
-24.2708 -24.2521 -22.7781 -22.7527 -13.0574 -13.0107 -8.4847 -8.2680
-6.6131 -6.4628 -6.3230 -6.2835 -4.7485 -4.5893 -4.0055 -3.5041
-2.6604 -2.5679 -2.5354 -2.5027 -2.2023 -1.9667 -1.4099 -1.3291
7.6309 8.5074 8.6964 9.1050 9.8415 9.9222 10.0412 11.0862
11.1605 11.2961 13.1548 13.2246 14.2042 14.3388 14.4840 14.8902
15.8205 16.5964 17.1955 17.8049 18.4653 18.6175 19.7132 20.3534
20.4864 20.5123 20.6596 21.8271 21.9484 22.8325 23.0006 23.8565
24.0043 24.3694 24.7620 25.0244 26.0025 26.9201 27.2551 27.9751
27.9938 28.0154 28.4828 29.5055 29.9990 30.5839 30.8672 31.0169
31.6224 32.2226 32.5569 32.6910 34.0497 34.3759 34.6409 34.8277
35.2900 35.9637 36.4906 36.8661 37.1106 37.2418 37.7160 38.2443
38.3291 38.3927 39.5295 40.4445 41.0259 41.1965 41.2017 41.5857
41.7239 42.0704 42.4991 42.5160 42.7182 43.0040 43.1828 44.0373
44.0960 44.2026 45.0430 45.1550 45.4752 45.9210 46.0212 46.1176
46.9413 47.4888 48.1668 48.4920 48.6049 48.6371 48.7759 49.1090
k = 0.0000 1.6289 0.8649 ( 9452 PWs) bands (ev):
-24.2725 -24.2513 -22.7801 -22.7511 -13.0510 -12.9976 -8.5173 -8.2733
-6.6053 -6.4302 -6.3138 -6.2643 -4.7866 -4.6089 -4.0664 -3.4987
-2.6316 -2.5267 -2.5141 -2.4651 -2.2562 -1.9716 -1.4390 -1.3405
7.5471 8.7459 8.8929 9.2288 9.7158 9.7294 9.8690 10.9359
11.3017 11.3108 13.1433 13.2917 14.1671 14.4567 14.6580 14.9047
15.4940 16.6041 16.9978 17.8112 18.5147 18.5259 19.7419 20.3762
20.5579 20.6289 20.7451 21.7220 21.8523 22.9175 23.7795 23.7823
23.9285 24.2533 24.9136 25.2931 26.0263 26.3876 27.6002 27.8331
27.8941 28.0476 28.4960 29.6659 29.8374 30.6333 30.7626 31.2853
31.3368 32.1717 32.2926 32.4808 33.7186 33.9390 34.6232 34.8729
34.9884 36.1354 36.2796 36.6665 36.7952 37.3014 37.7937 37.8286
38.5771 38.7878 39.6447 40.4533 40.6872 41.2690 41.5376 41.6017
41.9527 42.1291 42.1975 42.2603 43.0218 43.2633 43.4013 44.0891
44.2161 44.9002 45.0553 45.1304 45.6878 45.7091 45.8227 46.6335
47.0893 47.5584 47.6936 48.4333 48.4843 48.5188 48.8606 49.1494
k = 0.0000 1.7918 0.8649 ( 9444 PWs) bands (ev):
-24.2731 -24.2510 -22.7807 -22.7505 -13.0485 -12.9928 -8.5289 -8.2758
-6.6020 -6.4181 -6.3104 -6.2570 -4.8005 -4.6168 -4.0882 -3.4980
-2.6205 -2.5235 -2.4930 -2.4455 -2.2811 -1.9740 -1.4509 -1.3453
7.5192 8.8879 8.9756 9.2790 9.5444 9.6797 9.8492 10.8656
11.3029 11.3778 13.1268 13.3117 14.1578 14.5041 14.7530 14.9087
15.3561 16.6249 16.9186 17.8156 18.4707 18.5360 19.6963 20.3990
20.5784 20.6173 20.9223 21.6716 21.7894 22.9615 23.6842 23.9449
24.1587 24.4686 24.7990 25.4039 25.8349 26.0286 27.7752 27.9026
27.9314 28.0582 28.4840 29.5223 30.0196 30.6585 30.7444 31.1089
31.6415 32.0362 32.2564 32.3131 33.5798 33.6208 34.4644 34.8789
35.1611 36.0798 36.3622 36.4558 36.7516 37.3139 37.5736 37.8682
38.6507 38.9915 39.9209 40.4611 40.7624 41.1600 41.4597 41.6687
41.7954 41.8104 41.9199 42.4554 43.0293 43.5014 43.5292 43.9402
44.4997 44.9899 45.0526 45.2777 45.8309 45.8962 46.0914 46.8970
47.0213 47.7267 47.9114 48.1588 48.4620 48.5514 48.6932 48.8003
k = 0.0000 0.0000-1.7297 ( 9446 PWs) bands (ev):
-24.0128 -23.9946 -22.6068 -22.5817 -11.3079 -11.2667 -10.2673 -10.2215
-6.4979 -6.2999 -6.0861 -6.0325 -5.7650 -5.6444 -4.4257 -4.0981
-2.9897 -2.8532 -2.4729 -2.2208 -2.2089 -2.1492 -2.0459 -1.8077
7.5819 8.2901 8.8613 9.4216 10.6797 10.7652 11.1100 11.4267
11.4633 12.1661 12.3249 13.3132 14.2537 14.8907 15.3906 15.5392
16.2222 16.5284 17.2569 17.5790 17.9067 17.9991 18.2828 18.7796
20.1741 20.2314 20.8537 21.1986 21.8864 21.9299 22.2013 22.5734
23.0197 23.7050 24.3748 24.9272 25.6063 25.8118 26.3781 26.4536
26.7997 28.1964 28.5264 29.0347 29.1560 29.6029 30.7925 30.8835
31.0026 31.4296 32.1271 32.5096 32.5397 33.2921 34.4243 34.6779
34.8244 35.1940 36.0122 36.0287 36.0764 36.8490 36.8912 37.6850
39.7118 40.1827 41.0058 41.3625 42.0016 42.0070 42.4617 42.4910
42.5589 42.6696 43.1256 43.4263 44.3019 45.2326 45.3181 45.3460
45.6245 45.8932 46.1851 46.3522 47.5041 48.7465 49.5912 49.9606
50.0432 50.0565 51.0018 51.1398 51.5089 51.5342 51.5361 51.6162
k = 0.0000 0.1629-1.7297 ( 9454 PWs) bands (ev):
-24.0123 -23.9949 -22.6063 -22.5822 -11.3046 -11.2650 -10.2688 -10.2249
-6.4944 -6.3044 -6.0861 -6.0346 -5.7790 -5.6644 -4.4139 -4.0970
-2.9783 -2.8469 -2.4800 -2.2354 -2.2081 -2.1507 -2.0200 -1.7920
7.6166 8.3019 8.8468 9.3281 10.7724 10.8046 11.1458 11.4141
11.4912 12.2235 12.3139 13.3189 14.2075 14.7605 15.4037 15.5227
16.1334 16.5564 17.1534 17.3883 17.8222 18.0684 18.4158 18.7288
20.0199 20.4622 21.0998 21.1840 21.8437 21.9177 22.1991 22.4905
22.9969 23.8544 24.3858 24.8584 25.2156 25.8157 26.3918 26.4505
27.1020 28.5891 28.7389 28.9359 29.1906 29.6405 30.6083 30.7721
30.8256 30.9348 32.2141 32.4394 32.9802 33.3008 33.4850 34.8991
35.1198 35.2906 35.9977 36.5006 37.0427 37.0702 37.0764 37.4096
39.7497 40.3174 40.7923 40.9025 41.4302 41.4579 41.9150 42.4826
42.6813 42.7095 43.6196 44.3124 44.8043 44.9520 45.3058 45.4604
45.7442 45.7543 46.0909 46.2821 47.5832 48.7593 49.0653 49.8829
50.0111 50.0848 50.3712 50.6766 50.9614 51.4337 51.5648 51.6015
k = 0.0000 0.3258-1.7297 ( 9476 PWs) bands (ev):
-24.0111 -23.9958 -22.6047 -22.5836 -11.2956 -11.2607 -10.2726 -10.2342
-6.4841 -6.3174 -6.0857 -6.0406 -5.8155 -5.7174 -4.3800 -4.0961
-2.9471 -2.8307 -2.4973 -2.2766 -2.2056 -2.1551 -1.9501 -1.7517
7.7153 8.3305 8.8071 9.1319 10.7944 11.0896 11.2462 11.3717
11.5652 12.2842 12.3933 13.3549 14.0822 14.4543 15.4422 15.4827
15.8921 16.5851 16.8857 16.9084 17.5032 18.4739 18.5949 18.7526
19.8391 20.9724 20.9802 21.4274 21.6989 21.7958 22.2602 22.7928
22.9255 24.0600 24.4546 24.5028 24.7133 25.8463 26.3694 26.4251
27.8486 28.7142 28.7480 29.3234 29.6889 29.7876 29.8267 29.8268
30.5477 31.3270 32.0106 32.2302 32.4733 33.7060 34.0052 34.9582
34.9907 36.0000 36.2699 36.7937 37.5220 37.5748 37.5974 38.5858
39.3781 39.8233 40.2722 40.5028 40.6317 41.5284 41.6707 41.7249
43.0397 43.1077 43.1926 44.3582 44.6660 45.1617 45.4050 45.7147
45.9190 46.3223 46.3887 46.6438 47.7462 47.8761 48.7129 48.9318
49.8584 49.8672 49.9611 50.1343 50.9589 51.2365 51.3211 51.4217
k = 0.0000 0.4887-1.7297 ( 9446 PWs) bands (ev):
-24.0091 -23.9972 -22.6023 -22.5858 -11.2830 -11.2557 -10.2769 -10.2470
-6.4674 -6.3375 -6.0844 -6.0493 -5.8606 -5.7864 -4.3288 -4.1010
-2.9037 -2.8119 -2.5149 -2.3362 -2.2013 -2.1617 -1.8569 -1.7037
7.8615 8.3566 8.7536 8.9372 10.8332 11.2937 11.3909 11.4155
11.6574 12.2415 12.6665 13.4520 13.9146 14.1136 15.4479 15.5056
15.5472 16.3051 16.4341 16.5442 17.3913 18.4144 18.9944 19.1441
19.7124 20.9313 21.1147 21.4321 21.5212 21.9360 22.3985 22.8062
23.5443 23.8525 24.1888 24.6240 24.6371 25.9306 26.2008 26.3263
28.5295 28.5392 28.8051 28.9220 28.9598 29.5525 29.6218 30.1698
30.6131 31.8560 31.8624 32.0890 32.9053 34.4915 34.7400 34.7992
35.0923 36.0908 36.2092 37.1524 37.7445 37.9614 38.1463 39.2013
39.3241 39.5832 39.7982 40.1170 40.4808 41.5075 41.7232 41.7577
42.1597 42.8354 43.7674 43.7939 44.3772 44.9263 45.2125 45.4545
46.3711 46.7334 46.8399 47.3919 47.4774 47.8812 48.5904 48.7399
49.2316 49.6106 49.6737 50.2621 50.4331 50.5006 51.1750 51.2578
k = 0.0000 0.6516-1.7297 ( 9458 PWs) bands (ev):
-24.0067 -23.9992 -22.5992 -22.5888 -11.2699 -11.2524 -10.2793 -10.2603
-6.4453 -6.3628 -6.0814 -6.0591 -5.8974 -5.8515 -4.2676 -4.1188
-2.8587 -2.7997 -2.5202 -2.4024 -2.1953 -2.1700 -1.7650 -1.6685
8.0291 8.3537 8.7046 8.7903 10.8919 11.1883 11.5472 11.7123
11.7282 12.1832 13.0187 13.5919 13.7564 13.8384 15.1844 15.4625
15.5985 15.7063 16.1083 16.2104 17.5350 18.2123 19.4069 19.5474
19.6198 20.9617 21.0554 21.1814 21.5917 21.9671 22.5875 22.6518
23.6170 24.2356 24.3794 24.7126 24.9414 25.8660 26.0336 26.0947
27.8922 28.1606 28.5212 28.6545 29.2030 29.3850 29.3938 29.7159
31.4322 32.1756 32.3660 32.9998 33.5098 34.7037 35.2524 35.2794
35.4324 35.5883 36.6057 36.6626 37.4286 37.9324 38.5159 38.5876
38.8409 39.4785 39.7500 40.0895 40.6974 41.0475 42.3111 42.4268
42.6919 42.8986 43.4693 44.1122 44.1630 44.6778 44.7157 44.8399
46.1834 46.5238 46.5973 47.6865 47.9366 48.1005 48.1443 48.6919
49.0623 49.0791 49.7156 49.9908 50.2606 50.8230 50.9496 51.0836
k = 0.0000 0.8145-1.7297 ( 9466 PWs) bands (ev):
-24.0041 -24.0015 -22.5957 -22.5921 -11.2593 -11.2533 -10.2777 -10.2712
-6.4191 -6.3908 -6.0761 -6.0684 -5.9120 -5.8964 -4.2061 -4.1542
-2.8223 -2.8019 -2.5033 -2.4621 -2.1876 -2.1790 -1.6961 -1.6631
8.1850 8.2986 8.6819 8.7059 10.9732 11.0753 11.6753 11.7400
11.9409 12.0920 13.3891 13.6260 13.6636 13.6835 15.0066 15.2200
15.5706 15.7348 15.7928 15.9351 17.7616 17.9943 19.5038 19.5539
20.0902 20.5994 21.0800 21.2934 21.5974 22.1465 22.2679 22.4766
23.9119 24.1597 25.0107 25.2241 25.3288 25.4351 25.7383 25.8866
27.3926 27.5891 28.6021 28.7179 28.8116 29.0440 29.4559 29.6630
32.4624 32.5594 32.6090 33.3479 34.2786 34.7180 34.9391 35.1452
36.1027 36.4323 36.4394 36.9714 37.0615 37.4005 38.0264 38.3318
38.4104 38.8594 38.9835 39.4856 41.5059 42.5545 42.5802 42.8711
43.1068 43.3423 43.5698 43.8387 43.9037 44.5151 44.9928 45.2991
45.5599 45.7356 45.8103 45.9188 48.5996 48.6372 48.6411 48.6520
49.1183 49.3139 49.4300 49.9780 50.2942 50.3702 50.4679 50.4858
k = 0.0000 0.9773-1.7297 ( 9466 PWs) bands (ev):
-24.0041 -24.0015 -22.5957 -22.5921 -11.2593 -11.2533 -10.2777 -10.2712
-6.4191 -6.3908 -6.0761 -6.0684 -5.9120 -5.8964 -4.2061 -4.1542
-2.8223 -2.8019 -2.5033 -2.4621 -2.1876 -2.1790 -1.6961 -1.6631
8.1850 8.2986 8.6819 8.7059 10.9732 11.0753 11.6753 11.7400
11.9409 12.0920 13.3891 13.6260 13.6636 13.6835 15.0066 15.2200
15.5706 15.7348 15.7928 15.9351 17.7616 17.9943 19.5038 19.5539
20.0902 20.5994 21.0800 21.2934 21.5974 22.1465 22.2679 22.4766
23.9119 24.1597 25.0107 25.2241 25.3288 25.4351 25.7383 25.8866
27.3926 27.5891 28.6021 28.7179 28.8116 29.0440 29.4559 29.6630
32.4624 32.5594 32.6090 33.3479 34.2786 34.7180 34.9391 35.1452
36.1027 36.4323 36.4394 36.9714 37.0615 37.4005 38.0264 38.3318
38.4104 38.8594 38.9835 39.4856 41.5059 42.5545 42.5802 42.8711
43.1068 43.3423 43.5698 43.8387 43.9037 44.5151 44.9928 45.2991
45.5599 45.7356 45.8103 45.9188 48.5996 48.6372 48.6411 48.6520
49.1183 49.3139 49.4300 49.9780 50.2942 50.3702 50.4679 50.4858
k = 0.0000 1.1402-1.7297 ( 9458 PWs) bands (ev):
-24.0067 -23.9992 -22.5992 -22.5888 -11.2699 -11.2524 -10.2793 -10.2603
-6.4453 -6.3628 -6.0814 -6.0591 -5.8974 -5.8515 -4.2676 -4.1188
-2.8587 -2.7997 -2.5202 -2.4024 -2.1953 -2.1700 -1.7650 -1.6685
8.0291 8.3537 8.7046 8.7903 10.8919 11.1883 11.5472 11.7123
11.7282 12.1832 13.0187 13.5919 13.7564 13.8384 15.1844 15.4625
15.5985 15.7063 16.1083 16.2104 17.5350 18.2123 19.4069 19.5474
19.6198 20.9617 21.0554 21.1814 21.5917 21.9671 22.5875 22.6518
23.6170 24.2356 24.3794 24.7126 24.9414 25.8660 26.0336 26.0947
27.8922 28.1606 28.5212 28.6545 29.2030 29.3850 29.3938 29.7159
31.4322 32.1756 32.3660 32.9998 33.5098 34.7037 35.2524 35.2794
35.4324 35.5883 36.6057 36.6626 37.4286 37.9324 38.5159 38.5876
38.8409 39.4785 39.7500 40.0895 40.6974 41.0475 42.3111 42.4268
42.6919 42.8986 43.4693 44.1122 44.1630 44.6778 44.7157 44.8399
46.1834 46.5238 46.5973 47.6865 47.9366 48.1005 48.1443 48.6919
49.0623 49.0791 49.7156 49.9908 50.2606 50.8230 50.9496 51.0836
k = 0.0000 1.3031-1.7297 ( 9446 PWs) bands (ev):
-24.0091 -23.9972 -22.6023 -22.5858 -11.2830 -11.2557 -10.2769 -10.2470
-6.4674 -6.3375 -6.0844 -6.0493 -5.8606 -5.7864 -4.3288 -4.1010
-2.9037 -2.8119 -2.5149 -2.3362 -2.2013 -2.1617 -1.8569 -1.7037
7.8615 8.3566 8.7536 8.9372 10.8332 11.2937 11.3909 11.4155
11.6574 12.2415 12.6665 13.4520 13.9146 14.1136 15.4479 15.5056
15.5472 16.3051 16.4341 16.5442 17.3913 18.4144 18.9944 19.1441
19.7124 20.9313 21.1147 21.4321 21.5212 21.9360 22.3985 22.8062
23.5443 23.8525 24.1888 24.6240 24.6371 25.9306 26.2008 26.3263
28.5295 28.5392 28.8051 28.9220 28.9598 29.5525 29.6218 30.1698
30.6131 31.8560 31.8624 32.0890 32.9053 34.4915 34.7400 34.7992
35.0923 36.0908 36.2092 37.1524 37.7445 37.9614 38.1463 39.2013
39.3241 39.5832 39.7982 40.1170 40.4808 41.5075 41.7232 41.7577
42.1597 42.8354 43.7674 43.7939 44.3772 44.9263 45.2125 45.4545
46.3711 46.7334 46.8399 47.3919 47.4774 47.8812 48.5904 48.7399
49.2316 49.6106 49.6737 50.2621 50.4331 50.5006 51.1750 51.2578
k = 0.0000 1.4660-1.7297 ( 9476 PWs) bands (ev):
-24.0111 -23.9958 -22.6047 -22.5836 -11.2956 -11.2607 -10.2726 -10.2342
-6.4841 -6.3174 -6.0857 -6.0406 -5.8155 -5.7174 -4.3800 -4.0961
-2.9471 -2.8307 -2.4973 -2.2766 -2.2056 -2.1551 -1.9501 -1.7517
7.7153 8.3305 8.8071 9.1319 10.7944 11.0896 11.2462 11.3717
11.5652 12.2842 12.3933 13.3549 14.0822 14.4543 15.4422 15.4827
15.8921 16.5851 16.8857 16.9084 17.5032 18.4739 18.5949 18.7526
19.8391 20.9724 20.9802 21.4274 21.6989 21.7958 22.2602 22.7928
22.9255 24.0600 24.4546 24.5028 24.7133 25.8463 26.3694 26.4251
27.8486 28.7142 28.7480 29.3234 29.6889 29.7876 29.8267 29.8268
30.5477 31.3270 32.0106 32.2302 32.4733 33.7060 34.0052 34.9582
34.9907 36.0000 36.2699 36.7937 37.5220 37.5748 37.5974 38.5858
39.3781 39.8233 40.2722 40.5028 40.6317 41.5284 41.6707 41.7249
43.0397 43.1077 43.1926 44.3582 44.6660 45.1617 45.4050 45.7147
45.9190 46.3223 46.3887 46.6438 47.7462 47.8761 48.7129 48.9318
49.8584 49.8672 49.9611 50.1343 50.9589 51.2365 51.3211 51.4217
k = 0.0000 1.6289-1.7297 ( 9454 PWs) bands (ev):
-24.0123 -23.9949 -22.6063 -22.5822 -11.3046 -11.2650 -10.2688 -10.2249
-6.4944 -6.3044 -6.0861 -6.0346 -5.7790 -5.6644 -4.4139 -4.0970
-2.9783 -2.8469 -2.4800 -2.2354 -2.2081 -2.1507 -2.0200 -1.7920
7.6166 8.3019 8.8468 9.3281 10.7724 10.8046 11.1458 11.4141
11.4912 12.2235 12.3139 13.3189 14.2075 14.7605 15.4037 15.5227
16.1334 16.5564 17.1534 17.3883 17.8222 18.0684 18.4158 18.7288
20.0199 20.4622 21.0998 21.1840 21.8437 21.9177 22.1991 22.4905
22.9969 23.8544 24.3858 24.8584 25.2156 25.8157 26.3918 26.4505
27.1020 28.5891 28.7389 28.9359 29.1906 29.6405 30.6083 30.7721
30.8256 30.9348 32.2141 32.4394 32.9802 33.3008 33.4850 34.8991
35.1198 35.2906 35.9977 36.5006 37.0427 37.0702 37.0764 37.4096
39.7497 40.3174 40.7923 40.9025 41.4302 41.4579 41.9150 42.4826
42.6813 42.7095 43.6196 44.3124 44.8043 44.9520 45.3058 45.4604
45.7442 45.7543 46.0909 46.2821 47.5832 48.7593 49.0653 49.8829
50.0111 50.0848 50.3712 50.6766 50.9614 51.4337 51.5648 51.6015
k = 0.0000 1.7918-1.7297 ( 9446 PWs) bands (ev):
-24.0128 -23.9946 -22.6068 -22.5817 -11.3079 -11.2667 -10.2673 -10.2215
-6.4979 -6.2999 -6.0861 -6.0325 -5.7650 -5.6444 -4.4257 -4.0981
-2.9897 -2.8532 -2.4729 -2.2208 -2.2089 -2.1492 -2.0459 -1.8077
7.5819 8.2901 8.8613 9.4216 10.6797 10.7652 11.1100 11.4267
11.4633 12.1661 12.3249 13.3132 14.2537 14.8907 15.3906 15.5392
16.2222 16.5284 17.2569 17.5790 17.9067 17.9991 18.2828 18.7796
20.1741 20.2314 20.8537 21.1986 21.8864 21.9299 22.2013 22.5734
23.0197 23.7050 24.3748 24.9272 25.6063 25.8118 26.3781 26.4536
26.7997 28.1964 28.5264 29.0347 29.1560 29.6029 30.7925 30.8835
31.0026 31.4296 32.1271 32.5096 32.5397 33.2921 34.4243 34.6779
34.8244 35.1940 36.0122 36.0287 36.0764 36.8490 36.8912 37.6850
39.7118 40.1827 41.0058 41.3625 42.0016 42.0070 42.4617 42.4910
42.5589 42.6696 43.1256 43.4263 44.3019 45.2326 45.3181 45.3460
45.6245 45.8932 46.1851 46.3522 47.5041 48.7465 49.5912 49.9606
50.0432 50.0565 51.0018 51.1398 51.5089 51.5342 51.5361 51.6162
k =-0.5000 0.0000 0.0000 ( 9396 PWs) bands (ev):
-24.5033 -24.5033 -22.9298 -22.9298 -13.7974 -13.7974 -8.4976 -8.4976
-6.9159 -6.9159 -4.7045 -4.7045 -4.1974 -4.1974 -3.7571 -3.7571
-2.2895 -2.2895 -2.1113 -2.1113 -1.8362 -1.8362 -0.0616 -0.0616
6.5397 6.5397 8.6538 8.6538 8.6775 8.6775 10.0634 10.0634
11.5222 11.5222 12.4081 12.4081 13.0128 13.0128 13.9516 13.9516
16.3461 16.3461 17.4605 17.4605 20.5385 20.5385 22.0832 22.0832
22.3205 22.3205 23.2339 23.2339 23.8982 23.8982 24.4739 24.4739
24.5905 24.5905 25.4144 25.4144 26.4150 26.4150 28.3344 28.3344
29.1613 29.1613 29.6013 29.6013 31.1025 31.1025 31.4844 31.4844
32.0353 32.0353 32.9994 32.9994 33.2540 33.2540 34.0964 34.0964
35.1065 35.1065 35.7129 35.7129 36.0897 36.0897 36.8149 36.8149
36.8311 36.8311 38.3796 38.3796 39.1734 39.1734 39.4585 39.4585
40.2628 40.2628 41.6451 41.6451 42.9840 42.9840 43.0599 43.0599
44.2065 44.2065 44.6215 44.6215 45.1579 45.1579 45.7283 45.7283
45.8613 45.8613 46.8993 46.8993 47.2360 47.2361 47.4761 47.4761
k =-0.5000 0.1629 0.0000 ( 9394 PWs) bands (ev):
-24.5031 -24.5031 -22.9297 -22.9297 -13.8028 -13.8028 -8.4893 -8.4893
-6.9254 -6.9254 -4.6780 -4.6780 -4.1969 -4.1969 -3.7488 -3.7488
-2.2874 -2.2874 -2.1390 -2.1390 -1.8362 -1.8362 -0.0628 -0.0628
6.5539 6.5539 8.4571 8.4571 8.7614 8.7614 10.1249 10.1249
11.5473 11.5473 12.4095 12.4095 13.0654 13.0654 13.8969 13.8969
16.3730 16.3730 17.5819 17.5819 20.3787 20.3787 22.0042 22.0042
22.1747 22.1747 23.3519 23.3519 23.8782 23.8782 24.4350 24.4350
24.6905 24.6905 25.5967 25.5967 26.4149 26.4149 28.4145 28.4145
28.4286 28.4286 30.1841 30.1841 31.0662 31.0662 31.5247 31.5247
32.1350 32.1350 33.0472 33.0472 33.2267 33.2267 34.1796 34.1796
35.1084 35.1084 35.2667 35.2667 36.3133 36.3133 36.7492 36.7492
37.0583 37.0583 38.5062 38.5062 38.9632 38.9632 39.4022 39.4022
40.4043 40.4043 41.7219 41.7219 43.0209 43.0209 43.0781 43.0781
44.0401 44.0401 44.5939 44.5939 44.9696 44.9696 45.3937 45.3937
46.2300 46.2300 46.3766 46.3766 47.0702 47.0702 47.7313 47.7313
k =-0.5000 0.3258 0.0000 ( 9404 PWs) bands (ev):
-24.5024 -24.5024 -22.9295 -22.9295 -13.8170 -13.8170 -8.4674 -8.4674
-6.9500 -6.9500 -4.6031 -4.6031 -4.1956 -4.1956 -3.7274 -3.7274
-2.3265 -2.3265 -2.1715 -2.1715 -1.8362 -1.8361 -0.0661 -0.0661
6.5818 6.5818 8.1676 8.1676 8.8291 8.8291 10.2110 10.2110
11.6110 11.6110 12.4133 12.4133 13.1486 13.1486 13.8506 13.8506
16.4467 16.4467 17.8797 17.8797 20.0196 20.0196 21.6410 21.6411
22.1254 22.1254 23.3666 23.3666 23.8257 23.8257 24.3425 24.3425
24.9377 24.9378 26.0766 26.0766 26.4146 26.4146 27.7656 27.7656
28.6468 28.6468 30.0565 30.0565 31.2851 31.2851 31.6269 31.6269
32.4626 32.4626 33.1839 33.1839 33.4706 33.4706 34.2693 34.2693
34.4524 34.4524 35.0188 35.0188 36.5683 36.5683 36.9356 36.9356
37.3396 37.3396 38.4639 38.4639 38.7015 38.7015 39.4812 39.4812
40.6769 40.6769 41.8141 41.8141 42.6366 42.6366 43.1251 43.1252
43.3115 43.3115 44.5958 44.5958 44.8613 44.8613 44.9630 44.9630
46.5156 46.5156 46.7999 46.8000 46.9402 46.9402 48.0517 48.0517
k =-0.5000 0.4887 0.0000 ( 9438 PWs) bands (ev):
-24.5016 -24.5016 -22.9292 -22.9292 -13.8354 -13.8354 -8.4394 -8.4394
-6.9806 -6.9806 -4.4941 -4.4941 -4.1938 -4.1938 -3.7016 -3.7016
-2.4566 -2.4566 -2.1430 -2.1430 -1.8361 -1.8361 -0.0703 -0.0703
6.5888 6.5888 7.9181 7.9181 8.9055 8.9055 10.2471 10.2471
11.6309 11.6309 12.4183 12.4183 13.1671 13.1671 13.9816 13.9816
16.5805 16.5805 18.1333 18.1333 19.7590 19.7590 21.1875 21.1875
22.2018 22.2018 22.9414 22.9414 23.7600 23.7600 24.4287 24.4287
25.1745 25.1745 26.4139 26.4139 26.5072 26.5072 27.4388 27.4388
29.0101 29.0101 29.8000 29.8000 31.5440 31.5440 31.7132 31.7132
32.4089 32.4089 33.3468 33.3468 33.7056 33.7056 34.0637 34.0637
34.4238 34.4238 35.0156 35.0156 36.5494 36.5494 37.3100 37.3100
37.5255 37.5255 38.0276 38.0276 38.7889 38.7889 39.7988 39.7988
40.8610 40.8610 40.9442 40.9442 42.3586 42.3586 42.7120 42.7120
43.6749 43.6749 44.6102 44.6102 44.8268 44.8268 44.8818 44.8818
46.0726 46.0726 47.3135 47.3135 47.3805 47.3805 47.8157 47.8157
k =-0.5000 0.6516 0.0000 ( 9412 PWs) bands (ev):
-24.5008 -24.5008 -22.9290 -22.9290 -13.8522 -13.8522 -8.4145 -8.4145
-7.0071 -7.0071 -4.3784 -4.3784 -4.1922 -4.1922 -3.6803 -3.6803
-2.6060 -2.6060 -2.0993 -2.0993 -1.8360 -1.8360 -0.0741 -0.0741
6.5568 6.5568 7.7743 7.7743 8.9809 8.9809 10.2657 10.2657
11.5385 11.5385 12.4229 12.4229 13.2009 13.2009 14.1893 14.1893
16.8161 16.8161 18.0260 18.0260 19.9255 19.9255 20.8104 20.8104
22.0702 22.0702 22.5470 22.5470 23.7022 23.7022 24.5178 24.5178
25.3692 25.3692 26.4125 26.4125 26.6483 26.6483 27.2645 27.2645
29.4662 29.4662 29.9762 29.9762 31.6009 31.6009 31.7913 31.7913
32.3946 32.3946 33.0275 33.0275 33.7607 33.7607 33.9107 33.9107
34.2117 34.2117 35.9152 35.9152 36.5564 36.5564 36.8121 36.8121
37.9762 37.9762 38.1504 38.1504 38.8284 38.8284 39.0530 39.0530
40.9512 40.9512 41.1264 41.1264 41.9340 41.9340 43.0476 43.0476
43.7001 43.7001 43.9619 43.9619 44.8611 44.8611 44.9985 44.9985
45.8668 45.8668 47.1795 47.1795 47.7063 47.7063 47.8225 47.8225
k =-0.5000 0.8145 0.0000 ( 9418 PWs) bands (ev):
-24.5003 -24.5003 -22.9289 -22.9289 -13.8621 -13.8621 -8.4000 -8.4000
-7.0221 -7.0221 -4.2994 -4.2994 -4.1912 -4.1912 -3.6689 -3.6689
-2.7062 -2.7062 -2.0705 -2.0705 -1.8359 -1.8359 -0.0764 -0.0764
6.5187 6.5187 7.7213 7.7213 9.0290 9.0290 10.2885 10.2885
11.4247 11.4247 12.4256 12.4256 13.2485 13.2485 14.3226 14.3226
17.1707 17.1707 17.6384 17.6384 20.3681 20.3681 20.5936 20.5936
21.5194 21.5194 22.5816 22.5816 23.6690 23.6690 24.5498 24.5498
25.4680 25.4680 26.4112 26.4112 26.6985 26.6985 27.0991 27.0991
29.8961 29.8961 30.2603 30.2603 31.2606 31.2606 31.9118 31.9118
32.7685 32.7685 32.8564 32.8564 33.3982 33.3982 34.0024 34.0024
34.2195 34.2195 35.8025 35.8025 36.3709 36.3709 37.0716 37.0716
38.0010 38.0011 38.0645 38.0645 38.7666 38.7666 39.5559 39.5559
41.0059 41.0059 41.0667 41.0667 41.5213 41.5213 42.8841 42.8841
43.5033 43.5033 43.9532 43.9532 45.0764 45.0765 45.1219 45.1219
45.8561 45.8561 46.7437 46.7437 47.9128 47.9128 48.0258 48.0258
k =-0.5000 0.9773 0.0000 ( 9418 PWs) bands (ev):
-24.5003 -24.5003 -22.9289 -22.9289 -13.8621 -13.8621 -8.4000 -8.4000
-7.0221 -7.0221 -4.2994 -4.2994 -4.1912 -4.1912 -3.6689 -3.6689
-2.7062 -2.7062 -2.0705 -2.0705 -1.8359 -1.8359 -0.0764 -0.0764
6.5187 6.5187 7.7213 7.7213 9.0290 9.0290 10.2885 10.2885
11.4247 11.4247 12.4256 12.4256 13.2485 13.2485 14.3226 14.3226
17.1707 17.1707 17.6384 17.6384 20.3681 20.3681 20.5936 20.5936
21.5194 21.5194 22.5816 22.5816 23.6690 23.6690 24.5498 24.5498
25.4680 25.4680 26.4112 26.4112 26.6985 26.6985 27.0991 27.0991
29.8961 29.8961 30.2603 30.2603 31.2606 31.2606 31.9118 31.9118
32.7685 32.7685 32.8564 32.8564 33.3982 33.3982 34.0024 34.0024
34.2195 34.2195 35.8025 35.8025 36.3709 36.3709 37.0716 37.0716
38.0010 38.0011 38.0645 38.0645 38.7666 38.7666 39.5559 39.5559
41.0059 41.0059 41.0667 41.0667 41.5213 41.5213 42.8841 42.8841
43.5033 43.5033 43.9532 43.9532 45.0764 45.0765 45.1219 45.1219
45.8561 45.8561 46.7437 46.7437 47.9128 47.9128 48.0258 48.0258
k =-0.5000 1.1402 0.0000 ( 9412 PWs) bands (ev):
-24.5008 -24.5008 -22.9290 -22.9290 -13.8522 -13.8522 -8.4145 -8.4145
-7.0071 -7.0071 -4.3784 -4.3784 -4.1922 -4.1922 -3.6803 -3.6803
-2.6060 -2.6060 -2.0993 -2.0993 -1.8360 -1.8360 -0.0741 -0.0741
6.5568 6.5568 7.7743 7.7743 8.9809 8.9809 10.2657 10.2657
11.5385 11.5385 12.4229 12.4229 13.2009 13.2009 14.1893 14.1893
16.8161 16.8161 18.0260 18.0260 19.9255 19.9255 20.8104 20.8104
22.0702 22.0702 22.5470 22.5470 23.7022 23.7022 24.5178 24.5178
25.3692 25.3692 26.4125 26.4125 26.6483 26.6483 27.2645 27.2645
29.4662 29.4662 29.9762 29.9762 31.6009 31.6009 31.7913 31.7913
32.3946 32.3946 33.0275 33.0275 33.7607 33.7607 33.9107 33.9107
34.2117 34.2117 35.9152 35.9152 36.5564 36.5564 36.8121 36.8121
37.9762 37.9762 38.1504 38.1504 38.8284 38.8284 39.0530 39.0530
40.9512 40.9512 41.1264 41.1264 41.9340 41.9340 43.0476 43.0476
43.7001 43.7001 43.9619 43.9619 44.8611 44.8611 44.9985 44.9985
45.8668 45.8668 47.1795 47.1795 47.7063 47.7063 47.8225 47.8225
k =-0.5000 1.3031 0.0000 ( 9438 PWs) bands (ev):
-24.5016 -24.5016 -22.9292 -22.9292 -13.8354 -13.8354 -8.4394 -8.4394
-6.9806 -6.9806 -4.4941 -4.4941 -4.1938 -4.1938 -3.7016 -3.7016
-2.4566 -2.4566 -2.1430 -2.1430 -1.8361 -1.8361 -0.0703 -0.0703
6.5888 6.5888 7.9181 7.9181 8.9055 8.9055 10.2471 10.2471
11.6309 11.6309 12.4183 12.4183 13.1671 13.1671 13.9816 13.9816
16.5805 16.5805 18.1333 18.1333 19.7590 19.7590 21.1875 21.1875
22.2018 22.2018 22.9414 22.9414 23.7600 23.7600 24.4287 24.4287
25.1745 25.1745 26.4139 26.4139 26.5072 26.5072 27.4388 27.4388
29.0101 29.0101 29.8000 29.8000 31.5440 31.5440 31.7132 31.7132
32.4089 32.4089 33.3468 33.3468 33.7056 33.7056 34.0637 34.0637
34.4238 34.4238 35.0156 35.0156 36.5494 36.5494 37.3100 37.3100
37.5255 37.5255 38.0276 38.0276 38.7889 38.7889 39.7988 39.7988
40.8610 40.8610 40.9442 40.9442 42.3586 42.3586 42.7120 42.7120
43.6749 43.6749 44.6102 44.6102 44.8268 44.8268 44.8818 44.8818
46.0726 46.0726 47.3135 47.3135 47.3805 47.3805 47.8157 47.8157
k =-0.5000 1.4660 0.0000 ( 9404 PWs) bands (ev):
-24.5024 -24.5024 -22.9295 -22.9295 -13.8170 -13.8170 -8.4674 -8.4674
-6.9500 -6.9500 -4.6031 -4.6031 -4.1956 -4.1956 -3.7274 -3.7274
-2.3265 -2.3265 -2.1715 -2.1715 -1.8362 -1.8361 -0.0661 -0.0661
6.5818 6.5818 8.1676 8.1676 8.8291 8.8291 10.2110 10.2110
11.6110 11.6110 12.4133 12.4133 13.1486 13.1486 13.8506 13.8506
16.4467 16.4467 17.8797 17.8797 20.0196 20.0196 21.6410 21.6411
22.1254 22.1254 23.3666 23.3666 23.8257 23.8257 24.3425 24.3425
24.9377 24.9378 26.0766 26.0766 26.4146 26.4146 27.7656 27.7656
28.6468 28.6468 30.0565 30.0565 31.2851 31.2851 31.6269 31.6269
32.4626 32.4626 33.1839 33.1839 33.4706 33.4706 34.2693 34.2693
34.4524 34.4524 35.0188 35.0188 36.5683 36.5683 36.9356 36.9356
37.3396 37.3396 38.4639 38.4639 38.7015 38.7015 39.4812 39.4812
40.6769 40.6769 41.8141 41.8141 42.6366 42.6366 43.1251 43.1252
43.3115 43.3115 44.5958 44.5958 44.8613 44.8613 44.9630 44.9630
46.5156 46.5156 46.7999 46.8000 46.9402 46.9402 48.0517 48.0517
k =-0.5000 1.6289 0.0000 ( 9394 PWs) bands (ev):
-24.5031 -24.5031 -22.9297 -22.9297 -13.8028 -13.8028 -8.4893 -8.4893
-6.9254 -6.9254 -4.6780 -4.6780 -4.1969 -4.1969 -3.7488 -3.7488
-2.2874 -2.2874 -2.1390 -2.1390 -1.8362 -1.8362 -0.0628 -0.0628
6.5539 6.5539 8.4571 8.4571 8.7614 8.7614 10.1249 10.1249
11.5473 11.5473 12.4095 12.4095 13.0654 13.0654 13.8969 13.8969
16.3730 16.3730 17.5819 17.5819 20.3787 20.3787 22.0042 22.0042
22.1747 22.1747 23.3519 23.3519 23.8782 23.8782 24.4350 24.4350
24.6905 24.6905 25.5967 25.5967 26.4149 26.4149 28.4145 28.4145
28.4286 28.4286 30.1841 30.1841 31.0662 31.0662 31.5247 31.5247
32.1350 32.1350 33.0472 33.0472 33.2267 33.2267 34.1796 34.1796
35.1084 35.1084 35.2667 35.2667 36.3133 36.3133 36.7492 36.7492
37.0583 37.0583 38.5062 38.5062 38.9632 38.9632 39.4022 39.4022
40.4043 40.4043 41.7219 41.7219 43.0209 43.0209 43.0781 43.0781
44.0401 44.0401 44.5939 44.5939 44.9696 44.9696 45.3937 45.3937
46.2300 46.2300 46.3766 46.3766 47.0702 47.0702 47.7313 47.7313
k =-0.5000 1.7918 0.0000 ( 9396 PWs) bands (ev):
-24.5033 -24.5033 -22.9298 -22.9298 -13.7974 -13.7974 -8.4976 -8.4976
-6.9159 -6.9159 -4.7045 -4.7045 -4.1974 -4.1974 -3.7571 -3.7571
-2.2895 -2.2895 -2.1113 -2.1113 -1.8362 -1.8362 -0.0616 -0.0616
6.5397 6.5397 8.6538 8.6538 8.6775 8.6775 10.0634 10.0634
11.5222 11.5222 12.4081 12.4081 13.0128 13.0128 13.9516 13.9516
16.3461 16.3461 17.4605 17.4605 20.5385 20.5385 22.0832 22.0832
22.3205 22.3205 23.2339 23.2339 23.8982 23.8982 24.4739 24.4739
24.5905 24.5905 25.4144 25.4144 26.4150 26.4150 28.3344 28.3344
29.1613 29.1613 29.6013 29.6013 31.1025 31.1025 31.4844 31.4844
32.0353 32.0353 32.9994 32.9994 33.2540 33.2540 34.0964 34.0964
35.1065 35.1065 35.7129 35.7129 36.0897 36.0897 36.8149 36.8149
36.8311 36.8311 38.3796 38.3796 39.1734 39.1734 39.4585 39.4585
40.2628 40.2628 41.6451 41.6451 42.9840 42.9840 43.0599 43.0599
44.2065 44.2065 44.6215 44.6215 45.1579 45.1579 45.7283 45.7283
45.8613 45.8613 46.8993 46.8993 47.2360 47.2361 47.4761 47.4761
k =-0.5000 0.0000 0.8649 ( 9450 PWs) bands (ev):
-24.2621 -24.2621 -22.7655 -22.7655 -13.0208 -13.0208 -8.4087 -8.4087
-6.5149 -6.5149 -6.2791 -6.2791 -4.7196 -4.7196 -3.7831 -3.7831
-2.5706 -2.5706 -2.4656 -2.4656 -2.1393 -2.1393 -1.3889 -1.3889
8.1594 8.1594 8.9729 8.9729 9.6579 9.6579 10.4023 10.4023
11.4673 11.4673 12.9904 12.9904 14.6400 14.6400 14.8252 14.8252
16.6037 16.6037 16.7268 16.7269 18.3824 18.3824 18.9077 18.9077
21.0000 21.0000 21.9508 21.9508 23.0499 23.0499 24.0755 24.0755
24.5301 24.5301 24.8404 24.8404 25.9808 25.9808 26.4205 26.4205
28.6295 28.6295 29.1801 29.1801 29.3039 29.3039 30.4511 30.4511
31.5151 31.5151 33.4255 33.4255 34.1193 34.1193 35.1377 35.1377
36.1438 36.1438 36.5218 36.5218 37.2846 37.2846 38.3301 38.3301
38.9938 38.9938 39.2745 39.2745 39.6563 39.6563 40.3939 40.3939
41.1818 41.1818 42.7088 42.7088 43.1060 43.1060 44.1254 44.1254
44.8898 44.8898 45.6242 45.6242 45.8624 45.8624 46.7922 46.7922
47.1685 47.1685 47.9381 47.9381 48.7350 48.7350 49.0299 49.0299
k =-0.5000 0.1629 0.8649 ( 9438 PWs) bands (ev):
-24.2620 -24.2620 -22.7655 -22.7655 -13.0244 -13.0244 -8.4017 -8.4017
-6.5220 -6.5220 -6.2835 -6.2835 -4.7091 -4.7091 -3.7727 -3.7727
-2.5863 -2.5863 -2.4738 -2.4738 -2.1298 -2.1298 -1.3808 -1.3808
8.1494 8.1494 8.9240 8.9240 9.6712 9.6712 10.4756 10.4756
11.4461 11.4461 12.9905 12.9905 14.5736 14.5736 14.7998 14.7998
16.6660 16.6660 16.7847 16.7847 18.4068 18.4068 18.9234 18.9234
20.9809 20.9809 21.9298 21.9298 22.9333 22.9333 23.9372 23.9372
24.5021 24.5021 24.8744 24.8744 25.8788 25.8788 26.7748 26.7748
28.1512 28.1512 29.1188 29.1188 29.7792 29.7792 30.5723 30.5723
31.6560 31.6560 32.9428 32.9428 34.5304 34.5304 35.1063 35.1063
36.0543 36.0543 36.7076 36.7076 37.3145 37.3145 38.3281 38.3281
38.7478 38.7478 39.2948 39.2948 39.8162 39.8162 40.5009 40.5009
41.3336 41.3336 42.6980 42.6980 43.0544 43.0544 44.0164 44.0164
44.7043 44.7043 44.9933 44.9933 45.8685 45.8685 46.7118 46.7118
47.6274 47.6274 47.8602 47.8602 48.8096 48.8096 49.4850 49.4850
k =-0.5000 0.3258 0.8649 ( 9452 PWs) bands (ev):
-24.2615 -24.2615 -22.7654 -22.7654 -13.0340 -13.0340 -8.3831 -8.3831
-6.5404 -6.5404 -6.2954 -6.2954 -4.6816 -4.6816 -3.7446 -3.7446
-2.6257 -2.6257 -2.4959 -2.4959 -2.1057 -2.1057 -1.3608 -1.3608
8.1133 8.1133 8.8290 8.8290 9.7035 9.7035 10.6457 10.6457
11.3969 11.3969 12.9750 12.9750 14.4197 14.4197 14.7470 14.7470
16.7978 16.7978 16.9583 16.9583 18.4058 18.4058 19.0501 19.0501
20.9276 20.9276 21.7714 21.7714 22.7521 22.7521 23.6942 23.6942
24.3274 24.3274 24.8296 24.8296 26.0483 26.0483 26.9502 26.9502
27.9285 27.9285 29.2360 29.2360 30.0801 30.0801 30.7879 30.7879
31.9995 31.9995 32.5159 32.5159 34.8351 34.8351 35.1708 35.1708
35.9032 35.9032 37.0656 37.0656 37.2797 37.2797 38.2239 38.2239
38.6055 38.6055 39.3083 39.3083 40.0338 40.0338 40.7696 40.7696
41.5506 41.5506 42.5983 42.5983 42.9290 42.9290 43.3432 43.3432
44.3919 44.3919 44.6699 44.6699 45.9821 45.9821 46.8421 46.8421
47.4773 47.4773 48.1067 48.1068 48.9309 48.9309 49.4543 49.4543
k =-0.5000 0.4887 0.8649 ( 9444 PWs) bands (ev):
-24.2609 -24.2609 -22.7652 -22.7652 -13.0466 -13.0466 -8.3586 -8.3586
-6.5631 -6.5631 -6.3116 -6.3116 -4.6466 -4.6466 -3.7071 -3.7071
-2.6728 -2.6728 -2.5242 -2.5242 -2.0766 -2.0766 -1.3378 -1.3378
8.0464 8.0464 8.7646 8.7646 9.7380 9.7380 10.8268 10.8268
11.3531 11.3531 12.9181 12.9181 14.2594 14.2594 14.7066 14.7066
16.9261 16.9261 17.2261 17.2261 18.3154 18.3154 19.3354 19.3354
20.8154 20.8154 21.5061 21.5061 22.5529 22.5529 23.5347 23.5347
24.0671 24.0671 24.7104 24.7104 26.1877 26.1877 26.7458 26.7458
28.4727 28.4727 29.2984 29.2985 30.1320 30.1320 31.0665 31.0665
31.8611 31.8611 33.0566 33.0566 34.7958 34.7958 35.3890 35.3890
35.6549 35.6549 37.0527 37.0527 37.5350 37.5350 37.9558 37.9558
38.6766 38.6766 39.4415 39.4415 40.2336 40.2336 40.5902 40.5902
41.5612 41.5613 42.4756 42.4756 42.7532 42.7532 43.3046 43.3046
44.2675 44.2675 44.8369 44.8369 45.9903 45.9903 46.8541 46.8541
47.4984 47.4984 48.1811 48.1811 48.4471 48.4471 49.1500 49.1500
k =-0.5000 0.6516 0.8649 ( 9432 PWs) bands (ev):
-24.2604 -24.2604 -22.7650 -22.7650 -13.0581 -13.0581 -8.3360 -8.3360
-6.5827 -6.5827 -6.3272 -6.3272 -4.6154 -4.6154 -3.6717 -3.6717
-2.7129 -2.7129 -2.5495 -2.5495 -2.0517 -2.0517 -1.3195 -1.3195
7.9700 7.9700 8.7487 8.7487 9.7588 9.7588 10.9608 10.9608
11.3405 11.3405 12.8287 12.8287 14.1437 14.1437 14.6933 14.6933
17.0216 17.0216 17.5435 17.5435 18.1947 18.1947 19.5760 19.5760
20.7282 20.7282 21.3366 21.3366 22.2378 22.2378 23.4662 23.4662
23.8293 23.8293 24.5841 24.5841 25.9873 25.9873 27.0671 27.0671
28.6921 28.6921 29.2917 29.2918 30.2252 30.2252 31.3409 31.3409
32.1222 32.1222 33.5725 33.5725 34.7355 34.7355 35.1190 35.1190
35.6850 35.6850 36.9182 36.9182 37.5089 37.5089 37.8522 37.8522
38.7202 38.7202 39.3828 39.3828 40.3211 40.3211 40.5733 40.5733
41.4083 41.4083 42.3237 42.3237 42.9135 42.9135 43.7226 43.7226
44.5326 44.5327 45.0325 45.0325 45.9352 45.9352 46.6643 46.6643
47.3038 47.3038 47.9719 47.9719 48.2432 48.2432 49.0511 49.0511
k =-0.5000 0.8145 0.8649 ( 9474 PWs) bands (ev):
-24.2601 -24.2601 -22.7649 -22.7649 -13.0648 -13.0648 -8.3225 -8.3225
-6.5937 -6.5937 -6.3367 -6.3367 -4.5973 -4.5973 -3.6502 -3.6502
-2.7356 -2.7356 -2.5642 -2.5642 -2.0375 -2.0375 -1.3098 -1.3098
7.9204 7.9204 8.7540 8.7540 9.7645 9.7645 11.0281 11.0281
11.3478 11.3478 12.7592 12.7592 14.0864 14.0864 14.6944 14.6944
17.0716 17.0716 17.8294 17.8294 18.0786 18.0786 19.5570 19.5570
20.9268 20.9268 21.2305 21.2305 21.9203 21.9203 23.3292 23.3292
23.8019 23.8019 24.4733 24.4733 25.8897 25.8897 27.4743 27.4743
28.3783 28.3783 29.3105 29.3105 30.4694 30.4694 31.4415 31.4415
32.8039 32.8039 33.5793 33.5793 34.6629 34.6629 34.9892 34.9892
35.6001 35.6001 36.5673 36.5673 37.2682 37.2682 38.0673 38.0673
39.1171 39.1171 39.2230 39.2230 40.0847 40.0847 40.5062 40.5063
41.4641 41.4641 42.2450 42.2450 43.4031 43.4031 44.1470 44.1470
44.5623 44.5623 45.0346 45.0347 45.8170 45.8170 46.7192 46.7192
46.7859 46.7859 48.0777 48.0777 48.1735 48.1735 49.0744 49.0744
k =-0.5000 0.9773 0.8649 ( 9474 PWs) bands (ev):
-24.2601 -24.2601 -22.7649 -22.7649 -13.0648 -13.0648 -8.3225 -8.3225
-6.5937 -6.5937 -6.3367 -6.3367 -4.5973 -4.5973 -3.6502 -3.6502
-2.7356 -2.7356 -2.5642 -2.5642 -2.0375 -2.0375 -1.3098 -1.3098
7.9204 7.9204 8.7540 8.7540 9.7645 9.7645 11.0281 11.0281
11.3478 11.3478 12.7592 12.7592 14.0864 14.0864 14.6944 14.6944
17.0716 17.0716 17.8294 17.8294 18.0786 18.0786 19.5570 19.5570
20.9268 20.9268 21.2305 21.2305 21.9203 21.9203 23.3292 23.3292
23.8019 23.8019 24.4733 24.4733 25.8897 25.8897 27.4743 27.4743
28.3783 28.3783 29.3105 29.3105 30.4694 30.4694 31.4415 31.4415
32.8039 32.8039 33.5793 33.5793 34.6629 34.6629 34.9892 34.9892
35.6001 35.6001 36.5673 36.5673 37.2682 37.2682 38.0673 38.0673
39.1171 39.1171 39.2230 39.2230 40.0847 40.0847 40.5062 40.5063
41.4641 41.4641 42.2450 42.2450 43.4031 43.4031 44.1470 44.1470
44.5623 44.5623 45.0346 45.0347 45.8170 45.8170 46.7192 46.7192
46.7859 46.7859 48.0777 48.0777 48.1735 48.1735 49.0744 49.0744
k =-0.5000 1.1402 0.8649 ( 9432 PWs) bands (ev):
-24.2604 -24.2604 -22.7650 -22.7650 -13.0581 -13.0581 -8.3360 -8.3360
-6.5827 -6.5827 -6.3272 -6.3272 -4.6154 -4.6154 -3.6717 -3.6717
-2.7129 -2.7129 -2.5495 -2.5495 -2.0517 -2.0517 -1.3195 -1.3195
7.9700 7.9700 8.7487 8.7487 9.7588 9.7588 10.9608 10.9608
11.3405 11.3405 12.8287 12.8287 14.1437 14.1437 14.6933 14.6933
17.0216 17.0216 17.5435 17.5435 18.1947 18.1947 19.5760 19.5760
20.7282 20.7282 21.3366 21.3366 22.2378 22.2378 23.4662 23.4662
23.8293 23.8293 24.5841 24.5841 25.9873 25.9873 27.0671 27.0671
28.6921 28.6921 29.2917 29.2918 30.2252 30.2252 31.3409 31.3409
32.1222 32.1222 33.5725 33.5725 34.7355 34.7355 35.1190 35.1190
35.6850 35.6850 36.9182 36.9182 37.5089 37.5089 37.8522 37.8522
38.7202 38.7202 39.3828 39.3828 40.3211 40.3211 40.5733 40.5733
41.4083 41.4083 42.3237 42.3237 42.9135 42.9135 43.7226 43.7226
44.5326 44.5327 45.0325 45.0325 45.9352 45.9352 46.6643 46.6643
47.3038 47.3038 47.9719 47.9719 48.2432 48.2432 49.0511 49.0511
k =-0.5000 1.3031 0.8649 ( 9444 PWs) bands (ev):
-24.2609 -24.2609 -22.7652 -22.7652 -13.0466 -13.0466 -8.3586 -8.3586
-6.5631 -6.5631 -6.3116 -6.3116 -4.6466 -4.6466 -3.7071 -3.7071
-2.6728 -2.6728 -2.5242 -2.5242 -2.0766 -2.0766 -1.3378 -1.3378
8.0464 8.0464 8.7646 8.7646 9.7380 9.7380 10.8268 10.8268
11.3531 11.3531 12.9181 12.9181 14.2594 14.2594 14.7066 14.7066
16.9261 16.9261 17.2261 17.2261 18.3154 18.3154 19.3354 19.3354
20.8154 20.8154 21.5061 21.5061 22.5529 22.5529 23.5347 23.5347
24.0671 24.0671 24.7104 24.7104 26.1877 26.1877 26.7458 26.7458
28.4727 28.4727 29.2984 29.2985 30.1320 30.1320 31.0665 31.0665
31.8611 31.8611 33.0566 33.0566 34.7958 34.7958 35.3890 35.3890
35.6549 35.6549 37.0527 37.0527 37.5350 37.5350 37.9558 37.9558
38.6766 38.6766 39.4415 39.4415 40.2336 40.2336 40.5902 40.5902
41.5612 41.5613 42.4756 42.4756 42.7532 42.7532 43.3046 43.3046
44.2675 44.2675 44.8369 44.8369 45.9903 45.9903 46.8541 46.8541
47.4984 47.4984 48.1811 48.1811 48.4471 48.4471 49.1500 49.1500
k =-0.5000 1.4660 0.8649 ( 9452 PWs) bands (ev):
-24.2615 -24.2615 -22.7654 -22.7654 -13.0340 -13.0340 -8.3831 -8.3831
-6.5404 -6.5404 -6.2954 -6.2954 -4.6816 -4.6816 -3.7446 -3.7446
-2.6257 -2.6257 -2.4959 -2.4959 -2.1057 -2.1057 -1.3608 -1.3608
8.1133 8.1133 8.8290 8.8290 9.7035 9.7035 10.6457 10.6457
11.3969 11.3969 12.9750 12.9750 14.4197 14.4197 14.7470 14.7470
16.7978 16.7978 16.9583 16.9583 18.4058 18.4058 19.0501 19.0501
20.9276 20.9276 21.7714 21.7714 22.7521 22.7521 23.6942 23.6942
24.3274 24.3274 24.8296 24.8296 26.0483 26.0483 26.9502 26.9502
27.9285 27.9285 29.2360 29.2360 30.0801 30.0801 30.7879 30.7879
31.9995 31.9995 32.5159 32.5159 34.8351 34.8351 35.1708 35.1708
35.9032 35.9032 37.0656 37.0656 37.2797 37.2797 38.2239 38.2239
38.6055 38.6055 39.3083 39.3083 40.0338 40.0338 40.7696 40.7696
41.5506 41.5506 42.5983 42.5983 42.9290 42.9290 43.3432 43.3432
44.3919 44.3919 44.6699 44.6699 45.9821 45.9821 46.8421 46.8421
47.4773 47.4773 48.1067 48.1068 48.9309 48.9309 49.4543 49.4543
k =-0.5000 1.6289 0.8649 ( 9438 PWs) bands (ev):
-24.2620 -24.2620 -22.7655 -22.7655 -13.0244 -13.0244 -8.4017 -8.4017
-6.5220 -6.5220 -6.2835 -6.2835 -4.7091 -4.7091 -3.7727 -3.7727
-2.5863 -2.5863 -2.4738 -2.4738 -2.1298 -2.1298 -1.3808 -1.3808
8.1494 8.1494 8.9240 8.9240 9.6712 9.6712 10.4756 10.4756
11.4461 11.4461 12.9905 12.9905 14.5736 14.5736 14.7998 14.7998
16.6660 16.6660 16.7847 16.7847 18.4068 18.4068 18.9234 18.9234
20.9809 20.9809 21.9298 21.9298 22.9333 22.9333 23.9372 23.9372
24.5021 24.5021 24.8744 24.8744 25.8788 25.8788 26.7748 26.7748
28.1512 28.1512 29.1188 29.1188 29.7792 29.7792 30.5723 30.5723
31.6560 31.6560 32.9428 32.9428 34.5304 34.5304 35.1063 35.1063
36.0543 36.0543 36.7076 36.7076 37.3145 37.3145 38.3281 38.3281
38.7478 38.7478 39.2948 39.2948 39.8162 39.8162 40.5009 40.5009
41.3336 41.3336 42.6980 42.6980 43.0544 43.0544 44.0164 44.0164
44.7043 44.7043 44.9933 44.9933 45.8685 45.8685 46.7118 46.7118
47.6274 47.6274 47.8602 47.8602 48.8096 48.8096 49.4850 49.4850
k =-0.5000 1.7918 0.8649 ( 9450 PWs) bands (ev):
-24.2621 -24.2621 -22.7655 -22.7655 -13.0208 -13.0208 -8.4087 -8.4087
-6.5149 -6.5149 -6.2791 -6.2791 -4.7196 -4.7196 -3.7831 -3.7831
-2.5706 -2.5706 -2.4656 -2.4656 -2.1393 -2.1393 -1.3889 -1.3889
8.1594 8.1594 8.9729 8.9729 9.6579 9.6579 10.4023 10.4023
11.4673 11.4673 12.9904 12.9904 14.6400 14.6400 14.8252 14.8252
16.6037 16.6037 16.7268 16.7269 18.3824 18.3824 18.9077 18.9077
21.0000 21.0000 21.9508 21.9508 23.0499 23.0499 24.0755 24.0755
24.5301 24.5301 24.8404 24.8404 25.9808 25.9808 26.4205 26.4205
28.6295 28.6295 29.1801 29.1801 29.3039 29.3039 30.4511 30.4511
31.5151 31.5151 33.4255 33.4255 34.1193 34.1193 35.1377 35.1377
36.1438 36.1438 36.5218 36.5218 37.2846 37.2846 38.3301 38.3301
38.9938 38.9938 39.2745 39.2745 39.6563 39.6563 40.3939 40.3939
41.1818 41.1818 42.7088 42.7088 43.1060 43.1060 44.1254 44.1254
44.8898 44.8898 45.6242 45.6242 45.8624 45.8624 46.7922 46.7922
47.1685 47.1685 47.9381 47.9381 48.7350 48.7350 49.0299 49.0299
k =-0.5000 0.0000-1.7297 ( 9516 PWs) bands (ev):
-24.0038 -24.0038 -22.5942 -22.5942 -11.2875 -11.2875 -10.2445 -10.2445
-6.4085 -6.4085 -6.0508 -6.0508 -5.7068 -5.7068 -4.2691 -4.2691
-2.9254 -2.9254 -2.3589 -2.3589 -2.1727 -2.1727 -1.9050 -1.9050
7.8569 7.8569 9.1354 9.1354 10.8196 10.8196 11.4935 11.4935
11.5684 11.5684 12.6524 12.6524 14.7517 14.7517 15.9734 15.9734
15.9799 15.9799 17.4364 17.4364 17.7028 17.7028 18.8806 18.8806
19.5929 19.5929 20.5707 20.5707 22.2011 22.2011 22.7364 22.7364
23.9639 23.9639 24.7134 24.7135 25.9070 25.9070 26.2209 26.2209
27.5444 27.5444 28.8961 28.8961 29.2135 29.2135 29.5825 29.5825
31.2502 31.2502 31.3755 31.3755 32.9947 32.9947 35.3170 35.3170
36.4200 36.4200 36.7332 36.7332 36.8928 36.8928 37.6024 37.6024
39.7869 39.7869 39.8893 39.8893 40.8553 40.8553 41.4249 41.4249
42.2107 42.2107 44.0654 44.0655 44.5331 44.5331 45.7874 45.7874
46.8036 46.8036 47.4659 47.4659 47.9772 47.9772 49.0466 49.0466
50.1505 50.1506 50.4970 50.4970 51.5629 51.5629 51.5935 51.5935
k =-0.5000 0.1629-1.7297 ( 9472 PWs) bands (ev):
-24.0037 -24.0037 -22.5942 -22.5942 -11.2850 -11.2850 -10.2469 -10.2469
-6.4098 -6.4098 -6.0508 -6.0508 -5.7240 -5.7240 -4.2607 -4.2607
-2.9165 -2.9165 -2.3722 -2.3722 -2.1735 -2.1735 -1.8835 -1.8835
7.8777 7.8777 9.1119 9.1119 10.8494 10.8494 11.5209 11.5209
11.5713 11.5713 12.6828 12.6828 14.6587 14.6587 15.8989 15.8989
15.9711 15.9711 17.3666 17.3666 17.7073 17.7073 18.9649 18.9649
19.6778 19.6778 20.5023 20.5023 22.1724 22.1724 22.6124 22.6124
24.1040 24.1040 24.8275 24.8275 25.9128 25.9128 25.9713 25.9713
27.7956 27.7956 28.8790 28.8791 29.2693 29.2693 29.5886 29.5886
30.8173 30.8173 31.4912 31.4912 33.6611 33.6611 34.8190 34.8191
36.2246 36.2246 36.6051 36.6051 37.3374 37.3374 37.4557 37.4557
39.8604 39.8604 40.4663 40.4663 40.7417 40.7417 41.6616 41.6616
42.2822 42.2822 44.0952 44.0952 44.3575 44.3575 45.3324 45.3324
46.7802 46.7802 47.2965 47.2965 47.5968 47.5968 49.5170 49.5170
49.7729 49.7729 50.0643 50.0643 51.3523 51.3523 51.6294 51.6294
k =-0.5000 0.3258-1.7297 ( 9448 PWs) bands (ev):
-24.0035 -24.0035 -22.5941 -22.5941 -11.2782 -11.2782 -10.2534 -10.2534
-6.4133 -6.4133 -6.0508 -6.0508 -5.7694 -5.7694 -4.2379 -4.2379
-2.8925 -2.8925 -2.4075 -2.4075 -2.1758 -2.1758 -1.8273 -1.8272
7.9335 7.9335 9.0528 9.0528 10.9292 10.9292 11.5790 11.5790
11.5926 11.5927 12.7744 12.7744 14.4139 14.4139 15.6993 15.6993
15.9775 15.9775 17.1637 17.1637 17.7186 17.7186 19.0769 19.0769
19.8615 19.8615 20.5011 20.5011 22.1269 22.1269 22.3978 22.3978
24.2491 24.2491 24.9785 24.9785 25.6988 25.6988 25.9836 25.9836
28.0476 28.0476 28.8555 28.8555 29.1346 29.1346 29.6124 29.6124
30.8652 30.8652 31.7243 31.7243 34.1570 34.1570 34.2269 34.2269
36.0088 36.0088 36.7000 36.7000 37.0090 37.0090 38.2669 38.2669
39.9835 39.9835 40.4284 40.4284 41.4556 41.4556 42.2770 42.2770
42.4760 42.4760 43.9327 43.9327 44.0232 44.0232 44.7850 44.7850
46.3300 46.3300 46.4516 46.4516 47.5161 47.5161 48.8060 48.8060
49.5257 49.5257 49.8625 49.8625 51.5290 51.5290 51.6742 51.6742
k =-0.5000 0.4887-1.7297 ( 9480 PWs) bands (ev):
-24.0032 -24.0032 -22.5940 -22.5940 -11.2694 -11.2694 -10.2618 -10.2618
-6.4179 -6.4179 -6.0508 -6.0508 -5.8272 -5.8272 -4.2073 -4.2073
-2.8609 -2.8609 -2.4538 -2.4538 -2.1789 -2.1789 -1.7559 -1.7559
8.0059 8.0059 8.9845 8.9845 11.0318 11.0318 11.5911 11.5911
11.6845 11.6845 12.9230 12.9230 14.1030 14.1030 15.4532 15.4532
16.0024 16.0024 16.8677 16.8677 17.7361 17.7361 19.0294 19.0294
19.9895 19.9895 20.8330 20.8330 22.0968 22.0968 22.3244 22.3244
24.0590 24.0590 24.9298 24.9298 25.6682 25.6682 26.1861 26.1861
27.8736 27.8737 28.8832 28.8832 29.1487 29.1487 29.5709 29.5709
31.6792 31.6792 31.9225 31.9225 33.5363 33.5363 33.9872 33.9872
36.2216 36.2216 36.8906 36.8906 37.3637 37.3637 38.9339 38.9339
39.9967 39.9967 40.1198 40.1198 41.5860 41.5860 42.6344 42.6344
43.1654 43.1654 43.3534 43.3534 44.1432 44.1432 44.8556 44.8556
45.6615 45.6615 45.9113 45.9113 47.0786 47.0786 47.7939 47.7939
49.5319 49.5319 49.7496 49.7496 51.0982 51.0982 51.3813 51.3813
k =-0.5000 0.6516-1.7297 ( 9436 PWs) bands (ev):
-24.0030 -24.0030 -22.5940 -22.5940 -11.2612 -11.2612 -10.2695 -10.2695
-6.4221 -6.4221 -6.0508 -6.0508 -5.8787 -5.8787 -4.1782 -4.1782
-2.8318 -2.8318 -2.4967 -2.4967 -2.1818 -2.1818 -1.6922 -1.6922
8.0704 8.0704 8.9319 8.9319 11.1206 11.1206 11.6081 11.6081
11.7695 11.7695 13.1031 13.1031 13.8230 13.8230 15.2107 15.2107
16.0355 16.0355 16.5768 16.5768 17.7585 17.7585 18.9167 18.9167
19.9858 19.9858 21.3689 21.3689 22.0964 22.0964 22.4530 22.4530
23.6929 23.6929 24.7344 24.7344 25.5177 25.5177 26.4273 26.4273
27.7400 27.7400 28.9543 28.9543 29.4102 29.4102 29.4367 29.4367
32.0574 32.0574 32.2400 32.2400 33.2246 33.2246 34.1042 34.1042
35.9894 35.9894 37.1867 37.1867 38.2590 38.2590 38.7136 38.7136
39.7585 39.7585 40.3481 40.3481 41.4759 41.4759 42.3885 42.3885
43.1066 43.1066 43.3693 43.3693 44.7514 44.7514 45.1461 45.1461
45.4162 45.4162 45.5070 45.5070 46.7350 46.7350 47.6012 47.6012
48.6897 48.6897 49.5879 49.5879 50.8522 50.8522 51.3982 51.3982
k =-0.5000 0.8145-1.7297 ( 9412 PWs) bands (ev):
-24.0028 -24.0028 -22.5939 -22.5939 -11.2563 -11.2563 -10.2741 -10.2741
-6.4245 -6.4245 -6.0508 -6.0508 -5.9087 -5.9087 -4.1604 -4.1604
-2.8144 -2.8144 -2.5227 -2.5227 -2.1835 -2.1835 -1.6551 -1.6551
8.1067 8.1067 8.9062 8.9062 11.1686 11.1686 11.6234 11.6234
11.8219 11.8219 13.2436 13.2436 13.6566 13.6566 15.0386 15.0386
16.0584 16.0584 16.4023 16.4023 17.7764 17.7764 18.8460 18.8460
19.9350 19.9350 21.7748 21.7748 22.1873 22.1873 22.6216 22.6216
23.3438 23.3438 24.5599 24.5599 25.2888 25.2888 26.5871 26.5871
27.7910 27.7910 28.9853 28.9853 29.2807 29.2807 29.6861 29.6861
31.9867 31.9867 32.1177 32.1177 33.6008 33.6008 34.3517 34.3517
36.3853 36.3853 37.3715 37.3715 37.6213 37.6213 38.3273 38.3273
40.1588 40.1588 40.6088 40.6088 41.6947 41.6947 42.1251 42.1251
42.9997 42.9997 43.2491 43.2491 44.6072 44.6072 45.0685 45.0685
45.5292 45.5292 45.7885 45.7885 46.5709 46.5709 47.6490 47.6490
48.7733 48.7733 49.0836 49.0836 50.7236 50.7236 51.4617 51.4617
k =-0.5000 0.9773-1.7297 ( 9412 PWs) bands (ev):
-24.0028 -24.0028 -22.5939 -22.5939 -11.2563 -11.2563 -10.2741 -10.2741
-6.4245 -6.4245 -6.0508 -6.0508 -5.9087 -5.9087 -4.1604 -4.1604
-2.8144 -2.8144 -2.5227 -2.5227 -2.1835 -2.1835 -1.6551 -1.6551
8.1067 8.1067 8.9062 8.9062 11.1686 11.1686 11.6234 11.6234
11.8219 11.8219 13.2436 13.2436 13.6566 13.6566 15.0386 15.0386
16.0584 16.0584 16.4023 16.4023 17.7764 17.7764 18.8460 18.8460
19.9350 19.9350 21.7748 21.7748 22.1873 22.1873 22.6216 22.6216
23.3438 23.3438 24.5599 24.5599 25.2888 25.2888 26.5871 26.5871
27.7910 27.7910 28.9853 28.9853 29.2807 29.2807 29.6861 29.6861
31.9867 31.9867 32.1177 32.1177 33.6008 33.6008 34.3517 34.3517
36.3853 36.3853 37.3715 37.3715 37.6213 37.6213 38.3273 38.3273
40.1588 40.1588 40.6088 40.6088 41.6947 41.6947 42.1251 42.1251
42.9997 42.9997 43.2491 43.2491 44.6072 44.6072 45.0685 45.0685
45.5292 45.5292 45.7885 45.7885 46.5709 46.5709 47.6490 47.6490
48.7733 48.7733 49.0836 49.0836 50.7236 50.7236 51.4617 51.4617
k =-0.5000 1.1402-1.7297 ( 9436 PWs) bands (ev):
-24.0030 -24.0030 -22.5940 -22.5940 -11.2612 -11.2612 -10.2695 -10.2695
-6.4221 -6.4221 -6.0508 -6.0508 -5.8787 -5.8787 -4.1782 -4.1782
-2.8318 -2.8318 -2.4967 -2.4967 -2.1818 -2.1818 -1.6922 -1.6922
8.0704 8.0704 8.9319 8.9319 11.1206 11.1206 11.6081 11.6081
11.7695 11.7695 13.1031 13.1031 13.8230 13.8230 15.2107 15.2107
16.0355 16.0355 16.5768 16.5768 17.7585 17.7585 18.9167 18.9167
19.9858 19.9858 21.3689 21.3689 22.0964 22.0964 22.4530 22.4530
23.6929 23.6929 24.7344 24.7344 25.5177 25.5177 26.4273 26.4273
27.7400 27.7400 28.9543 28.9543 29.4102 29.4102 29.4367 29.4367
32.0574 32.0574 32.2400 32.2400 33.2246 33.2246 34.1042 34.1042
35.9894 35.9894 37.1867 37.1867 38.2590 38.2590 38.7136 38.7136
39.7585 39.7585 40.3481 40.3481 41.4759 41.4759 42.3885 42.3885
43.1066 43.1066 43.3693 43.3693 44.7514 44.7514 45.1461 45.1461
45.4162 45.4162 45.5070 45.5070 46.7350 46.7350 47.6012 47.6012
48.6897 48.6897 49.5879 49.5879 50.8522 50.8522 51.3982 51.3982
k =-0.5000 1.3031-1.7297 ( 9480 PWs) bands (ev):
-24.0032 -24.0032 -22.5940 -22.5940 -11.2694 -11.2694 -10.2618 -10.2618
-6.4179 -6.4179 -6.0508 -6.0508 -5.8272 -5.8272 -4.2073 -4.2073
-2.8609 -2.8609 -2.4538 -2.4538 -2.1789 -2.1789 -1.7559 -1.7559
8.0059 8.0059 8.9845 8.9845 11.0318 11.0318 11.5911 11.5911
11.6845 11.6845 12.9230 12.9230 14.1030 14.1030 15.4532 15.4532
16.0024 16.0024 16.8677 16.8677 17.7361 17.7361 19.0294 19.0294
19.9895 19.9895 20.8330 20.8330 22.0968 22.0968 22.3244 22.3244
24.0590 24.0590 24.9298 24.9298 25.6682 25.6682 26.1861 26.1861
27.8736 27.8737 28.8832 28.8832 29.1487 29.1487 29.5709 29.5709
31.6792 31.6792 31.9225 31.9225 33.5363 33.5363 33.9872 33.9872
36.2216 36.2216 36.8906 36.8906 37.3637 37.3637 38.9339 38.9339
39.9967 39.9967 40.1198 40.1198 41.5860 41.5860 42.6344 42.6344
43.1654 43.1654 43.3534 43.3534 44.1432 44.1432 44.8556 44.8556
45.6615 45.6615 45.9113 45.9113 47.0786 47.0786 47.7939 47.7939
49.5319 49.5319 49.7496 49.7496 51.0982 51.0982 51.3813 51.3813
k =-0.5000 1.4660-1.7297 ( 9448 PWs) bands (ev):
-24.0035 -24.0035 -22.5941 -22.5941 -11.2782 -11.2782 -10.2534 -10.2534
-6.4133 -6.4133 -6.0508 -6.0508 -5.7694 -5.7694 -4.2379 -4.2379
-2.8925 -2.8925 -2.4075 -2.4075 -2.1758 -2.1758 -1.8273 -1.8272
7.9335 7.9335 9.0528 9.0528 10.9292 10.9292 11.5790 11.5790
11.5926 11.5927 12.7744 12.7744 14.4139 14.4139 15.6993 15.6993
15.9775 15.9775 17.1637 17.1637 17.7186 17.7186 19.0769 19.0769
19.8615 19.8615 20.5011 20.5011 22.1269 22.1269 22.3978 22.3978
24.2491 24.2491 24.9785 24.9785 25.6988 25.6988 25.9836 25.9836
28.0476 28.0476 28.8555 28.8555 29.1346 29.1346 29.6124 29.6124
30.8652 30.8652 31.7243 31.7243 34.1570 34.1570 34.2269 34.2269
36.0088 36.0088 36.7000 36.7000 37.0090 37.0090 38.2669 38.2669
39.9835 39.9835 40.4284 40.4284 41.4556 41.4556 42.2770 42.2770
42.4760 42.4760 43.9327 43.9327 44.0232 44.0232 44.7850 44.7850
46.3300 46.3300 46.4516 46.4516 47.5161 47.5161 48.8060 48.8060
49.5257 49.5257 49.8625 49.8625 51.5290 51.5290 51.6742 51.6742
k =-0.5000 1.6289-1.7297 ( 9472 PWs) bands (ev):
-24.0037 -24.0037 -22.5942 -22.5942 -11.2850 -11.2850 -10.2469 -10.2469
-6.4098 -6.4098 -6.0508 -6.0508 -5.7240 -5.7240 -4.2607 -4.2607
-2.9165 -2.9165 -2.3722 -2.3722 -2.1735 -2.1735 -1.8835 -1.8835
7.8777 7.8777 9.1119 9.1119 10.8494 10.8494 11.5209 11.5209
11.5713 11.5713 12.6828 12.6828 14.6587 14.6587 15.8989 15.8989
15.9711 15.9711 17.3666 17.3666 17.7073 17.7073 18.9649 18.9649
19.6778 19.6778 20.5023 20.5023 22.1724 22.1724 22.6124 22.6124
24.1040 24.1040 24.8275 24.8275 25.9128 25.9128 25.9713 25.9713
27.7956 27.7956 28.8790 28.8791 29.2693 29.2693 29.5886 29.5886
30.8173 30.8173 31.4912 31.4912 33.6611 33.6611 34.8190 34.8191
36.2246 36.2246 36.6051 36.6051 37.3374 37.3374 37.4557 37.4557
39.8604 39.8604 40.4663 40.4663 40.7417 40.7417 41.6616 41.6616
42.2822 42.2822 44.0952 44.0952 44.3575 44.3575 45.3324 45.3324
46.7802 46.7802 47.2965 47.2965 47.5968 47.5968 49.5170 49.5170
49.7729 49.7729 50.0643 50.0643 51.3523 51.3523 51.6294 51.6294
k =-0.5000 1.7918-1.7297 ( 9516 PWs) bands (ev):
-24.0038 -24.0038 -22.5942 -22.5942 -11.2875 -11.2875 -10.2445 -10.2445
-6.4085 -6.4085 -6.0508 -6.0508 -5.7068 -5.7068 -4.2691 -4.2691
-2.9254 -2.9254 -2.3589 -2.3589 -2.1727 -2.1727 -1.9050 -1.9050
7.8569 7.8569 9.1354 9.1354 10.8196 10.8196 11.4935 11.4935
11.5684 11.5684 12.6524 12.6524 14.7517 14.7517 15.9734 15.9734
15.9799 15.9799 17.4364 17.4364 17.7028 17.7028 18.8806 18.8806
19.5929 19.5929 20.5707 20.5707 22.2011 22.2011 22.7364 22.7364
23.9639 23.9639 24.7134 24.7135 25.9070 25.9070 26.2209 26.2209
27.5444 27.5444 28.8961 28.8961 29.2135 29.2135 29.5825 29.5825
31.2502 31.2502 31.3755 31.3755 32.9947 32.9947 35.3170 35.3170
36.4200 36.4200 36.7332 36.7332 36.8928 36.8928 37.6024 37.6024
39.7869 39.7869 39.8893 39.8893 40.8553 40.8553 41.4249 41.4249
42.2107 42.2107 44.0654 44.0655 44.5331 44.5331 45.7874 45.7874
46.8036 46.8036 47.4659 47.4659 47.9772 47.9772 49.0466 49.0466
50.1505 50.1506 50.4970 50.4970 51.5629 51.5629 51.5935 51.5935
highest occupied, lowest unoccupied level (ev): -0.0566 5.8089
==================================================
POLARIZATION CALCULATION
!!! NOT THOROUGHLY TESTED !!!
--------------------------------------------------
K-POINTS STRINGS USED IN CALCULATIONS
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
G-vector along string (2 pi/a): 0.00000 1.79180 0.00000
Modulus of the vector (1/bohr): 0.66550
Number of k-points per string: 12
Number of different strings : 6
IONIC POLARIZATION
~~~~~~~~~~~~~~~~~~
Note: (mod 1) means that the phases (angles ranging from
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
============================================================================
Ion Species Charge Position Phase
----------------------------------------------------------------------------
1 C 4.000 0.0000 0.3085 0.0000 0.21107 (mod 2)
2 C 4.000 0.5000 0.0294 0.0000 0.21107 (mod 2)
3 C 4.000 0.0000 0.2163 0.1445 -0.44943 (mod 2)
4 C 4.000 0.5000 0.4954 0.1445 -0.44943 (mod 2)
5 F 7.000 0.1236 0.4030 0.0000 0.05522 (mod 1)
6 F 7.000 0.8764 0.4030 0.0000 0.05522 (mod 1)
7 F 7.000 0.6236 0.1240 0.0000 -0.44478 (mod 1)
8 F 7.000 0.3764 0.1240 0.0000 -0.44478 (mod 1)
9 H 1.000 0.0988 0.1438 0.1445 0.25762 (mod 1)
10 H 1.000 0.9012 0.1438 0.1445 0.25762 (mod 1)
11 H 1.000 0.4012 0.4228 0.1445 -0.24238 (mod 1)
12 H 1.000 0.5988 0.4228 0.1445 -0.24238 (mod 1)
----------------------------------------------------------------------------
IONIC PHASE: -0.22535 (mod 1)
============================================================================
ELECTRONIC POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~~
Note: (mod 1) means that the phases (angles ranging from
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
============================================================================
Spin String Weight First k-point in string Phase
----------------------------------------------------------------------------
up 1 0.125000 0.0000 0.0000 0.0000 0.47363 (mod 1)
up 2 0.250000 0.0000 0.0000 0.8649 0.49347 (mod 1)
up 3 0.125000 0.0000 0.0000 -1.7297 0.50354 (mod 1)
up 4 0.125000 -0.5000 0.0000 0.0000 0.47401 (mod 1)
up 5 0.250000 -0.5000 0.0000 0.8649 0.49361 (mod 1)
up 6 0.125000 -0.5000 0.0000 -1.7297 0.50366 (mod 1)
----------------------------------------------------------------------------
down 1 0.125000 0.0000 0.0000 0.0000 0.47363 (mod 1)
down 2 0.250000 0.0000 0.0000 0.8649 0.49347 (mod 1)
down 3 0.125000 0.0000 0.0000 -1.7297 0.50354 (mod 1)
down 4 0.125000 -0.5000 0.0000 0.0000 0.47401 (mod 1)
down 5 0.250000 -0.5000 0.0000 0.8649 0.49361 (mod 1)
down 6 0.125000 -0.5000 0.0000 -1.7297 0.50366 (mod 1)
----------------------------------------------------------------------------
Average phase (up): 0.49112 (mod 1)
Average phase (down): 0.49112 (mod 1)
ELECTRONIC PHASE: 0.98225 (mod 2)
============================================================================
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: -0.22535 (mod 1)
Electronic Phase: 0.98225 (mod 2)
TOTAL PHASE: 0.75689 (mod 1)
VALUES OF POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~
The calculation of phases done along the direction of vector 2
of the reciprocal lattice gives the following contribution to
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = 7.1460245 (mod 9.4412526) (e/Omega).bohr
P = 0.0091497 (mod 0.0120885) e/bohr^2
P = 0.5231028 (mod 0.6911179) C/m^2
The polarization direction is: ( 0.00000 , 1.00000 , 0.00000 )
==================================================
Writing output data file bpvdf.save
init_run : 12.37s CPU 13.27s WALL ( 1 calls)
electrons : 8752.48s CPU 10501.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 1.19s CPU 1.22s WALL ( 1 calls)
Called by electrons:
c_bands : 8516.83s CPU 10203.99s WALL ( 1 calls)
v_of_rho : 1.03s CPU 1.05s WALL ( 1 calls)
newd : 2.60s CPU 2.76s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 2.28s CPU 3.36s WALL ( 204 calls)
cegterg : 8076.98s CPU 9680.16s WALL ( 72 calls)
Called by *egterg:
h_psi : 2081.44s CPU 2505.84s WALL ( 1266 calls)
s_psi : 347.25s CPU 415.36s WALL ( 1266 calls)
g_psi : 6.75s CPU 8.21s WALL ( 1122 calls)
cdiaghg : 375.94s CPU 450.40s WALL ( 1194 calls)
Called by h_psi:
add_vuspsi : 347.50s CPU 415.11s WALL ( 1266 calls)
General routines
calbec : 404.09s CPU 489.61s WALL ( 1398 calls)
fft : 0.61s CPU 0.62s WALL ( 13 calls)
ffts : 0.01s CPU 0.01s WALL ( 1 calls)
fftw : 1033.26s CPU 1247.43s WALL ( 167578 calls)
interpolate : 0.07s CPU 0.07s WALL ( 1 calls)
davcio : 0.93s CPU 25.50s WALL ( 204 calls)
PWSCF : 2h26m CPU 2h55m WALL
This run was terminated on: 17:44:48 22Apr2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
prefix='bpvdf', calculation='scf', pseudo_dir ='/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE', outdir='/home/francesco/Z_temp/fvdsgdfgsgdfgdf', restart_mode='from_scratch', forc_conv_thr = 1.0d-3, disk_io='high',
/
&system
ibrav= 8, celldm(1)= 16.916882271, celldm(2)= 0.558096490, celldm(3)= 0.289060330, nat= 12, ntyp= 3, ecutwfc = 80.0, ecutrho= 800.0, nbnd= 120,
/
&electrons
/
ATOMIC_SPECIES
F 18.9984032 F.pbe-n-rrkjus_psl.0.1.UPF
C 12.0107 C.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C 0.000000000 0.552768203 0.000000000
C 0.500000000 0.052768558 0.000000000
C 0.000000000 0.387642434 0.500000000
C 0.500000000 0.887642667 0.500000000
F 0.123594822 0.722174127 0.000000000
F 0.876405178 0.722174127 -0.000000000
F 0.623594806 0.222174443 -0.000000000
F 0.376405194 0.222174443 0.000000000
H 0.098819069 0.257620145 0.500000000
H 0.901180931 0.257620145 0.500000000
H 0.401180975 0.757620354 0.500000000
H 0.598819025 0.757620354 0.500000000
K_POINTS automatic
2 3 4 0 0 0
-------------- next part --------------
Program PWSCF v.5.1 starts on 22Apr2015 at 14: 8:15
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
Serial version
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
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 10181 4061 1175 298301 75463 11877
bravais-lattice index = 8
lattice parameter (alat) = 16.9169 a.u.
unit-cell volume = 781.0139 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 48.00
number of Kohn-Sham states= 120
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 800.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
celldm(1)= 16.916882 celldm(2)= 0.558096 celldm(3)= 0.289060
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.558096 0.000000 )
a(3) = ( 0.000000 0.000000 0.289060 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.791805 0.000000 )
b(3) = ( 0.000000 0.000000 3.459485 )
PseudoPot. # 1 for F read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/F.pbe-n-rrkjus_psl.0.1.UPF
MD5 check sum: 04c7599644978b7d0345d67c6032d20f
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1105 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for H read from file:
/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/H.pbe-rrkjus.UPF
MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1061 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
F 7.00 18.99840 F( 1.00)
C 4.00 12.01070 C ( 1.00)
H 1.00 1.00794 H ( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.3084980 0.0000000 )
2 C tau( 2) = ( 0.5000000 0.0294499 0.0000000 )
3 C tau( 3) = ( 0.0000000 0.2163419 0.1445302 )
4 C tau( 4) = ( 0.5000000 0.4953903 0.1445302 )
5 F tau( 5) = ( 0.1235948 0.4030428 0.0000000 )
6 F tau( 6) = ( 0.8764052 0.4030428 0.0000000 )
7 F tau( 7) = ( 0.6235948 0.1239948 0.0000000 )
8 F tau( 8) = ( 0.3764052 0.1239948 0.0000000 )
9 H tau( 9) = ( 0.0988191 0.1437769 0.1445302 )
10 H tau( 10) = ( 0.9011809 0.1437769 0.1445302 )
11 H tau( 11) = ( 0.4011810 0.4228253 0.1445302 )
12 H tau( 12) = ( 0.5988190 0.4228253 0.1445302 )
number of k points= 12
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0833333
k( 2) = ( 0.0000000 0.0000000 0.8648714), wk = 0.1666667
k( 3) = ( 0.0000000 0.0000000 -1.7297427), wk = 0.0833333
k( 4) = ( 0.0000000 0.5972683 0.0000000), wk = 0.1666667
k( 5) = ( 0.0000000 0.5972683 0.8648714), wk = 0.3333333
k( 6) = ( 0.0000000 0.5972683 -1.7297427), wk = 0.1666667
k( 7) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0833333
k( 8) = ( -0.5000000 0.0000000 0.8648714), wk = 0.1666667
k( 9) = ( -0.5000000 0.0000000 -1.7297427), wk = 0.0833333
k( 10) = ( -0.5000000 0.5972683 0.0000000), wk = 0.1666667
k( 11) = ( -0.5000000 0.5972683 0.8648714), wk = 0.3333333
k( 12) = ( -0.5000000 0.5972683 -1.7297427), wk = 0.1666667
Dense grid: 298301 G-vectors FFT dimensions: ( 160, 90, 45)
Smooth grid: 75463 G-vectors FFT dimensions: ( 100, 54, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 17.42 Mb ( 9516, 120)
NL pseudopotentials 10.45 Mb ( 9516, 72)
Each V/rho on FFT grid 9.89 Mb ( 648000)
Each G-vector array 2.28 Mb ( 298301)
G-vector shells 0.30 Mb ( 39618)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 69.70 Mb ( 9516, 480)
Each subspace H/S matrix 3.52 Mb ( 480, 480)
Each <psi_i|beta_j> matrix 0.13 Mb ( 72, 120)
Arrays for rho mixing 79.10 Mb ( 648000, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 47.61497, renormalised to 48.00000
Starting wfc are 36 randomized atomic wfcs + 84 random wfc
total cpu time spent up to now is 111.3 secs
per-process dynamical memory: 181.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.1
total cpu time spent up to now is 865.4 secs
total energy = -247.89084262 Ry
Harris-Foulkes estimate = -249.47078672 Ry
estimated scf accuracy < 2.24702630 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.68E-03, avg # of iterations = 2.8
total cpu time spent up to now is 1154.3 secs
total energy = -248.40150027 Ry
Harris-Foulkes estimate = -248.89076829 Ry
estimated scf accuracy < 0.90150713 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-03, avg # of iterations = 1.1
total cpu time spent up to now is 1402.1 secs
total energy = -248.59902532 Ry
Harris-Foulkes estimate = -248.61233652 Ry
estimated scf accuracy < 0.02534646 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.28E-05, avg # of iterations = 3.5
total cpu time spent up to now is 1689.7 secs
total energy = -248.60391039 Ry
Harris-Foulkes estimate = -248.60815242 Ry
estimated scf accuracy < 0.00851093 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-05, avg # of iterations = 1.5
total cpu time spent up to now is 1956.0 secs
total energy = -248.60584096 Ry
Harris-Foulkes estimate = -248.60591463 Ry
estimated scf accuracy < 0.00022716 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.73E-07, avg # of iterations = 3.3
total cpu time spent up to now is 2218.3 secs
total energy = -248.60588647 Ry
Harris-Foulkes estimate = -248.60588819 Ry
estimated scf accuracy < 0.00000847 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.76E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2476.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9399 PWs) bands (ev):
-24.5195 -24.4939 -22.9504 -22.9155 -13.8390 -13.7623 -8.6761 -8.2955
-7.0544 -6.7826 -4.8115 -4.5650 -4.2098 -4.2031 -4.1930 -3.3652
-2.4404 -2.2052 -2.1011 -2.0513 -1.8494 -1.8280 -0.0704 -0.0604
5.8068 7.3380 8.4656 8.6209 8.7305 9.4143 9.6023 9.9980
11.0698 11.5177 12.3737 12.4342 12.8090 13.3966 13.8715 14.0228
15.5662 17.3219 17.6108 19.2032 19.3133 20.1699 20.8327 21.4025
21.7072 23.1138 23.1511 23.4311 23.5748 23.7287 24.0929 24.2215
24.8191 26.0159 26.1739 26.2235 26.3755 28.1679 28.2365 28.5821
28.8618 28.9309 29.3460 29.5395 30.0388 30.0791 30.4765 30.7492
31.4362 31.6209 33.2735 33.5159 34.0061 34.5555 34.5564 34.9720
35.0083 35.1433 35.2936 35.6739 35.6742 35.7738 36.3719 37.3995
37.5486 37.8815 38.0737 38.1618 38.5316 38.8326 39.2387 39.3504
39.8590 40.9532 41.2054 41.6514 41.8174 43.0269 43.1152 43.1599
43.5923 43.8770 43.8861 44.0564 44.6996 44.8549 45.8335 46.3017
46.7048 46.9067 47.3224 47.4609 47.4948 48.2900 48.5862 48.9005
k = 0.0000 0.0000 0.8649 ( 9444 PWs) bands (ev):
-24.2766 -24.2545 -22.7838 -22.7536 -13.0521 -12.9964 -8.5315 -8.2785
-6.6048 -6.4210 -6.3145 -6.2610 -4.8026 -4.6189 -4.0898 -3.4998
-2.6232 -2.5256 -2.4957 -2.4474 -2.2832 -1.9759 -1.4538 -1.3483
7.5177 8.8846 8.9724 9.2754 9.5432 9.6780 9.8461 10.8641
11.3003 11.3763 13.1238 13.3077 14.1569 14.5014 14.7492 14.9072
15.3542 16.6228 16.9167 17.8145 18.4695 18.5346 19.6959 20.3976
20.5782 20.6156 20.9212 21.6704 21.7881 22.9607 23.6836 23.9437
24.1573 24.4671 24.7972 25.4019 25.8330 26.0266 27.7745 27.9011
27.9311 28.0582 28.4830 29.5209 30.0188 30.6572 30.7433 31.1088
31.6401 32.0358 32.2560 32.3116 33.5787 33.6190 34.4635 34.8776
35.1601 36.0792 36.3612 36.4555 36.7509 37.3129 37.5729 37.8671
38.6502 38.9902 39.9201 40.4606 40.7618 41.1589 41.4590 41.6677
41.7939 41.8088 41.9185 42.4544 43.0287 43.5006 43.5282 43.9391
44.4973 44.9894 45.0513 45.2761 45.8299 45.8946 46.0900 46.8957
47.0207 47.7255 47.9099 48.1580 48.4614 48.5498 48.6913 48.8000
k = 0.0000 0.0000-1.7297 ( 9446 PWs) bands (ev):
-24.0162 -23.9981 -22.6098 -22.5848 -11.3118 -11.2706 -10.2710 -10.2253
-6.5011 -6.3032 -6.0889 -6.0354 -5.7670 -5.6465 -4.4277 -4.1003
-2.9920 -2.8556 -2.4742 -2.2222 -2.2112 -2.1514 -2.0487 -1.8105
7.5788 8.2865 8.8583 9.4185 10.6776 10.7646 11.1090 11.4251
11.4625 12.1638 12.3221 13.3128 14.2519 14.8893 15.3893 15.5362
16.2187 16.5253 17.2562 17.5757 17.9063 17.9981 18.2807 18.7781
20.1732 20.2309 20.8509 21.1970 21.8859 21.9288 22.1997 22.5733
23.0177 23.7042 24.3741 24.9249 25.6054 25.8095 26.3764 26.4536
26.7971 28.1940 28.5253 29.0343 29.1537 29.6021 30.7903 30.8819
31.0014 31.4292 32.1266 32.5092 32.5391 33.2909 34.4239 34.6770
34.8240 35.1936 36.0112 36.0286 36.0756 36.8482 36.8896 37.6836
39.7110 40.1807 41.0047 41.3598 42.0003 42.0057 42.4612 42.4904
42.5575 42.6677 43.1243 43.4266 44.3003 45.2303 45.3167 45.3445
45.6230 45.8922 46.1839 46.3508 47.5041 48.7456 49.5896 49.9589
50.0415 50.0553 51.0007 51.1389 51.5071 51.5328 51.5348 51.6156
k = 0.0000 0.5973 0.0000 ( 9385 PWs) bands (ev):
-24.5109 -24.4981 -22.9409 -22.9234 -13.8698 -13.8322 -8.5033 -8.3066
-7.0927 -6.9699 -4.4824 -4.3107 -4.2009 -4.1925 -3.8845 -3.4835
-2.5751 -2.5550 -2.2053 -2.0404 -1.8438 -1.8331 -0.0793 -0.0742
6.4102 7.1876 7.4500 7.4661 8.7894 9.1838 10.0750 10.6247
11.2312 12.4021 12.4326 12.4386 12.8013 12.8589 13.9957 15.1358
15.5333 17.2506 18.3343 18.3532 18.3744 20.1514 21.3778 21.4449
21.5097 21.8373 23.0793 23.2594 23.6455 23.8097 24.3108 24.7102
24.7630 24.9793 26.2936 26.3734 26.6191 26.7516 27.4555 27.9388
29.5056 29.7013 30.1093 30.4179 30.7091 31.0291 31.1810 31.3967
31.5614 32.2822 32.5709 32.9368 33.8947 34.2338 34.3950 34.6134
34.6691 35.0460 35.6101 36.4036 36.6628 37.0242 37.0292 37.2842
37.3183 37.4215 37.8012 38.1931 38.3795 38.4333 38.5700 39.7252
39.9853 40.4978 40.8040 40.9247 41.7834 42.2974 42.9861 43.0850
44.0427 44.2218 44.4517 44.4851 45.2633 45.4775 45.6883 45.7510
45.9081 45.9986 46.3932 46.5603 47.2338 47.4280 47.6500 47.8160
k = 0.0000 0.5973 0.8649 ( 9445 PWs) bands (ev):
-24.2695 -24.2585 -22.7757 -22.7606 -13.0722 -13.0448 -8.4043 -8.2719
-6.6254 -6.5398 -6.3460 -6.3276 -4.6603 -4.5607 -3.8515 -3.5485
-2.7186 -2.6754 -2.5575 -2.5554 -2.1022 -1.9700 -1.3590 -1.3160
7.8906 8.2014 8.3373 8.7807 10.0356 10.0365 10.6015 10.9790
11.2412 11.2492 13.0153 13.0532 14.1500 14.2379 14.3656 14.8186
16.5742 16.7605 17.5944 17.8377 18.3115 18.6013 19.5178 19.6686
20.2033 20.3398 21.3120 21.6197 22.1610 22.6108 23.1007 23.4712
24.2529 24.3082 24.4308 24.5343 25.5634 26.0185 26.8590 27.4999
28.5461 29.0525 29.4662 29.8515 30.2510 30.5053 31.0281 31.4104
31.5970 32.0124 32.9176 33.4463 33.6963 34.4325 34.9204 35.3324
35.5967 35.9564 36.8855 37.0426 37.0836 37.8793 37.9357 38.0042
38.5216 38.8179 38.9452 39.7917 40.3543 40.5208 41.6088 41.6102
41.6969 41.8379 42.1837 42.3957 42.4514 43.0048 43.0098 43.1988
44.3519 44.4102 44.9777 45.5797 45.6597 45.7736 46.6682 47.0874
47.3513 47.6196 47.6691 47.7378 48.3971 48.7206 48.9891 49.0036
k = 0.0000 0.5973-1.7297 ( 9466 PWs) bands (ev):
-24.0110 -24.0020 -22.6033 -22.5908 -11.2780 -11.2571 -10.2826 -10.2598
-6.4565 -6.3573 -6.0855 -6.0587 -5.8890 -5.8334 -4.2906 -4.1133
-2.8756 -2.8049 -2.5218 -2.3818 -2.1997 -2.1694 -1.7968 -1.6804
7.9694 8.3558 8.7164 8.8299 10.8693 11.2245 11.4953 11.6167
11.7086 12.2020 12.8927 13.5443 13.8033 13.9178 15.2955 15.4470
15.5623 15.8967 16.2212 16.3159 17.4688 18.2794 19.3399 19.3618
19.6454 20.9414 21.1099 21.1906 21.7039 21.8342 22.6112 22.7043
23.6106 24.0947 24.2288 24.6563 24.8274 25.9908 26.0043 26.1878
28.1720 28.3963 28.4995 28.6656 29.1183 29.4805 29.6536 29.6815
31.0884 32.1146 32.2135 32.6266 33.2888 34.7249 35.0176 35.1878
35.2979 35.6387 36.4934 36.9577 37.4193 38.0021 38.4505 38.7689
39.0823 39.6253 40.0393 40.2603 40.4409 40.7995 42.0372 42.3095
42.5058 42.6303 43.5211 44.1116 44.4726 44.5982 44.8054 44.9755
46.2651 46.6455 46.8028 47.8157 47.8811 47.8950 48.3730 48.8321
48.9524 48.9772 49.8191 49.9554 50.3013 50.8328 50.9848 51.0438
k =-0.5000 0.0000 0.0000 ( 9396 PWs) bands (ev):
-24.5068 -24.5068 -22.9328 -22.9328 -13.8010 -13.8010 -8.5000 -8.4999
-6.9186 -6.9186 -4.7065 -4.7065 -4.2015 -4.2015 -3.7586 -3.7586
-2.2915 -2.2915 -2.1139 -2.1139 -1.8387 -1.8387 -0.0654 -0.0654
6.5370 6.5370 8.6513 8.6513 8.6750 8.6750 10.0619 10.0619
11.5197 11.5197 12.4038 12.4038 13.0108 13.0108 13.9490 13.9490
16.3444 16.3444 17.4594 17.4594 20.5367 20.5367 22.0820 22.0820
22.3191 22.3191 23.2325 23.2325 23.8972 23.8972 24.4729 24.4729
24.5890 24.5890 25.4130 25.4130 26.4151 26.4151 28.3337 28.3337
29.1607 29.1607 29.6008 29.6008 31.1008 31.1008 31.4841 31.4841
32.0339 32.0339 32.9990 32.9990 33.2533 33.2533 34.0956 34.0956
35.1052 35.1052 35.7125 35.7125 36.0889 36.0889 36.8139 36.8139
36.8299 36.8299 38.3786 38.3786 39.1721 39.1721 39.4572 39.4572
40.2619 40.2619 41.6442 41.6442 42.9836 42.9836 43.0585 43.0585
44.2055 44.2055 44.6205 44.6205 45.1571 45.1571 45.7273 45.7273
45.8607 45.8607 46.8979 46.8979 47.2344 47.2345 47.4745 47.4745
k =-0.5000 0.0000 0.8649 ( 9450 PWs) bands (ev):
-24.2656 -24.2656 -22.7686 -22.7686 -13.0244 -13.0244 -8.4113 -8.4113
-6.5177 -6.5177 -6.2832 -6.2832 -4.7217 -4.7217 -3.7848 -3.7848
-2.5732 -2.5732 -2.4678 -2.4678 -2.1412 -2.1412 -1.3919 -1.3919
8.1577 8.1577 8.9696 8.9696 9.6550 9.6550 10.4004 10.4004
11.4658 11.4658 12.9870 12.9870 14.6364 14.6364 14.8236 14.8236
16.6029 16.6029 16.7247 16.7247 18.3812 18.3812 18.9067 18.9067
20.9990 20.9990 21.9498 21.9498 23.0485 23.0485 24.0735 24.0735
24.5290 24.5290 24.8401 24.8401 25.9789 25.9789 26.4192 26.4192
28.6287 28.6287 29.1789 29.1789 29.3028 29.3028 30.4502 30.4502
31.5145 31.5145 33.4245 33.4245 34.1179 34.1179 35.1369 35.1369
36.1431 36.1431 36.5210 36.5210 37.2837 37.2837 38.3292 38.3292
38.9927 38.9927 39.2738 39.2738 39.6558 39.6558 40.3926 40.3926
41.1811 41.1811 42.7081 42.7081 43.1040 43.1040 44.1238 44.1238
44.8883 44.8884 45.6233 45.6233 45.8614 45.8614 46.7915 46.7915
47.1674 47.1674 47.9369 47.9369 48.7342 48.7342 49.0286 49.0287
k =-0.5000 0.0000-1.7297 ( 9516 PWs) bands (ev):
-24.0073 -24.0073 -22.5972 -22.5972 -11.2913 -11.2913 -10.2483 -10.2483
-6.4117 -6.4117 -6.0537 -6.0537 -5.7088 -5.7088 -4.2712 -4.2712
-2.9278 -2.9278 -2.3603 -2.3603 -2.1749 -2.1749 -1.9077 -1.9077
7.8537 7.8537 9.1324 9.1324 10.8187 10.8187 11.4910 11.4910
11.5673 11.5673 12.6509 12.6509 14.7498 14.7498 15.9709 15.9709
15.9786 15.9786 17.4334 17.4334 17.7018 17.7018 18.8789 18.8789
19.5921 19.5921 20.5698 20.5698 22.1995 22.1995 22.7350 22.7350
23.9619 23.9619 24.7124 24.7124 25.9060 25.9060 26.2208 26.2208
27.5418 27.5418 28.8945 28.8945 29.2121 29.2121 29.5815 29.5815
31.2497 31.2497 31.3742 31.3742 32.9935 32.9935 35.3164 35.3164
36.4189 36.4189 36.7320 36.7320 36.8923 36.8923 37.6020 37.6020
39.7857 39.7857 39.8889 39.8889 40.8531 40.8532 41.4234 41.4234
42.2096 42.2096 44.0638 44.0638 44.5318 44.5318 45.7857 45.7857
46.8022 46.8023 47.4651 47.4651 47.9764 47.9764 49.0451 49.0451
50.1488 50.1488 50.4959 50.4959 51.5613 51.5613 51.5921 51.5921
k =-0.5000 0.5973 0.0000 ( 9422 PWs) bands (ev):
-24.5045 -24.5045 -22.9321 -22.9321 -13.8507 -13.8507 -8.4243 -8.4243
-7.0019 -7.0019 -4.4174 -4.4174 -4.1967 -4.1967 -3.6882 -3.6881
-2.5610 -2.5610 -2.1152 -2.1152 -1.8384 -1.8384 -0.0767 -0.0767
6.5682 6.5682 7.8072 7.8072 8.9561 8.9561 10.2572 10.2572
11.5762 11.5762 12.4172 12.4172 13.1814 13.1814 14.1212 14.1212
16.7222 16.7222 18.1061 18.1061 19.8176 19.8176 20.9202 20.9202
22.1867 22.1867 22.6112 22.6112 23.7184 23.7184 24.4929 24.4929
25.3119 25.3119 26.4132 26.4132 26.6213 26.6213 27.3238 27.3238
29.3071 29.3071 29.8753 29.8753 31.6725 31.6725 31.7135 31.7135
32.3635 32.3635 33.1523 33.1523 33.6756 33.6756 34.0549 34.0549
34.2255 34.2255 35.6856 35.6856 36.4953 36.4953 36.9979 36.9979
37.9502 37.9502 37.9702 37.9702 38.8230 38.8230 39.3496 39.3496
40.9255 40.9255 40.9370 40.9370 42.0906 42.0906 42.9429 42.9429
43.9010 43.9010 44.0270 44.0270 44.8222 44.8222 44.9700 44.9700
45.9029 45.9029 47.3051 47.3051 47.5935 47.5936 47.7592 47.7592
k =-0.5000 0.5973 0.8649 ( 9436 PWs) bands (ev):
-24.2640 -24.2640 -22.7681 -22.7681 -13.0582 -13.0582 -8.3455 -8.3455
-6.5797 -6.5797 -6.3264 -6.3264 -4.6269 -4.6269 -3.6844 -3.6844
-2.7036 -2.7036 -2.5440 -2.5440 -2.0610 -2.0609 -1.3277 -1.3277
7.9921 7.9921 8.7476 8.7476 9.7511 9.7511 10.9209 10.9209
11.3394 11.3394 12.8566 12.8566 14.1717 14.1717 14.6937 14.6937
16.9933 16.9934 17.4343 17.4343 18.2338 18.2338 19.5202 19.5202
20.7318 20.7318 21.3784 21.3784 22.3514 22.3514 23.4925 23.4925
23.8899 23.8899 24.6255 24.6255 26.0506 26.0506 26.9318 26.9318
28.7029 28.7029 29.2832 29.2832 30.1646 30.1646 31.2718 31.2718
31.9601 31.9601 33.4425 33.4425 34.7567 34.7567 35.2228 35.2228
35.6709 35.6709 36.9837 36.9837 37.5719 37.5719 37.8685 37.8685
38.6436 38.6436 39.4564 39.4564 40.2925 40.2925 40.5305 40.5305
41.5026 41.5026 42.3245 42.3245 42.8399 42.8399 43.5612 43.5612
44.4353 44.4353 44.9670 44.9670 45.9752 45.9752 46.7119 46.7119
47.4721 47.4721 47.9641 47.9641 48.2718 48.2718 49.0870 49.0870
k =-0.5000 0.5973-1.7297 ( 9452 PWs) bands (ev):
-24.0065 -24.0065 -22.5970 -22.5970 -11.2676 -11.2676 -10.2709 -10.2709
-6.4241 -6.4241 -6.0537 -6.0537 -5.8653 -5.8653 -4.1893 -4.1893
-2.8430 -2.8430 -2.4850 -2.4850 -2.1832 -2.1832 -1.7141 -1.7141
8.0479 8.0479 8.9436 8.9436 11.0940 11.0940 11.6011 11.6011
11.7408 11.7408 13.0407 13.0407 13.9060 13.9060 15.2860 15.2860
16.0225 16.0225 16.6638 16.6638 17.7492 17.7492 18.9517 18.9517
19.9977 19.9977 21.1832 21.1832 22.0889 22.0889 22.3931 22.3931
23.8198 23.8198 24.8039 24.8039 25.5914 25.5914 26.3502 26.3502
27.7524 27.7524 28.9293 28.9293 29.3318 29.3318 29.4703 29.4704
32.0194 32.0194 32.1766 32.1766 33.1998 33.1998 34.0333 34.0333
36.0217 36.0217 37.0848 37.0848 38.0763 38.0763 38.8620 38.8620
39.8182 39.8182 40.2268 40.2268 41.4630 41.4630 42.5066 42.5066
43.1483 43.1483 43.3997 43.3997 44.5171 44.5171 45.0549 45.0549
45.5293 45.5293 45.5863 45.5863 46.8277 46.8277 47.5055 47.5056
48.9924 48.9924 49.7169 49.7169 50.8976 50.8976 51.3404 51.3404
highest occupied, lowest unoccupied level (ev): -0.0604 5.8068
! total energy = -248.60588843 Ry
Harris-Foulkes estimate = -248.60588852 Ry
estimated scf accuracy < 0.00000066 Ry
The total energy is the sum of the following terms:
one-electron contribution = -182.43904704 Ry
hartree contribution = 112.45485401 Ry
xc contribution = -59.34794742 Ry
ewald contribution = -119.27374798 Ry
convergence has been achieved in 7 iterations
Writing output data file bpvdf.save
init_run : 91.23s CPU 111.08s WALL ( 1 calls)
electrons : 2077.42s CPU 2365.34s WALL ( 1 calls)
Called by init_run:
wfcinit : 75.98s CPU 91.95s WALL ( 1 calls)
potinit : 4.58s CPU 6.04s WALL ( 1 calls)
Called by electrons:
c_bands : 1883.42s CPU 2140.48s WALL ( 7 calls)
sum_band : 166.01s CPU 191.44s WALL ( 7 calls)
v_of_rho : 8.00s CPU 9.49s WALL ( 8 calls)
newd : 21.78s CPU 25.21s WALL ( 8 calls)
mix_rho : 0.88s CPU 1.54s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 2.05s CPU 2.51s WALL ( 180 calls)
cegterg : 1880.06s CPU 2130.66s WALL ( 84 calls)
Called by *egterg:
h_psi : 672.66s CPU 760.57s WALL ( 315 calls)
s_psi : 113.04s CPU 126.65s WALL ( 315 calls)
g_psi : 1.46s CPU 1.75s WALL ( 219 calls)
cdiaghg : 42.82s CPU 48.79s WALL ( 303 calls)
Called by h_psi:
add_vuspsi : 113.29s CPU 126.65s WALL ( 315 calls)
General routines
calbec : 154.12s CPU 173.48s WALL ( 399 calls)
fft : 5.60s CPU 6.52s WALL ( 124 calls)
ffts : 0.15s CPU 0.18s WALL ( 15 calls)
fftw : 394.60s CPU 448.73s WALL ( 60504 calls)
interpolate : 0.97s CPU 1.19s WALL ( 15 calls)
davcio : 0.40s CPU 7.73s WALL ( 316 calls)
PWSCF : 36m 8.93s CPU 41m16.91s WALL
This run was terminated on: 14:49:32 22Apr2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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