[Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped
Rolly Ng
rollyng at gmail.com
Sat Jul 16 18:34:21 CEST 2016
Dear QE experts,
I would like to compute the DOS of Nickel doped graphene supercell with
QE v5.3.0, and our group has already done that with DMol3.
Our previous publication can be found here, Ding, N., Lu, X., Wu,
C.-M.L., 2012. Comput. Mater. Sci. 51, 141–145.
Now, I like to refine the computation with QE, so at first I used
"relax" to get the optimized structure of a graphene supercell with of
72 Carbon atoms and a Nickel atom was added at the center to replace one
of the carbons.
Then I run scf with nspin=2 and starting magnetization (1) = 0.5 where
(1) refers to the Nickel atom, the scf converged. However, at the very
end pw.x stopped with the following error.
WARNING: integrated charge= 294.76903202, expected= 302.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I googled and found that it may be related to smearing and nbnd, I have
already set smearing to 0.002 Ry (312K) and I have increased nbnd to 400
but it is still running.
Can anyone help me to resolve the issue? Please find my input and output
attached.
Thank you very much,
Rolly
--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538
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&CONTROL
calculation = 'scf' ,
outdir = '/home/MS70/rolly/Graphene' ,
pseudo_dir = '/home/MS70/SSSP_acc_PBE' ,
prefix = 'Ni_G_scf' ,
verbosity = 'low' ,
etot_conv_thr = 1.0D-4 ,
forc_conv_thr = 1.0D-3 ,
nstep = 100 ,
tstress = .false. ,
tprnfor = .false. ,
wf_collect = .true. ,
/
&SYSTEM
ibrav = 14,
celldm(1) = 27.8923575986d0,
celldm(2) = 1.0000000000d0,
celldm(3) = 1.6937669377d0,
celldm(4) = 0.0000000000d0,
celldm(5) = 0.0000000000d0,
celldm(6) = -0.5000000000d0,
nat = 72,
ntyp = 2,
ecutwfc = 50.0d0,
ecutrho = 400.0d0,
input_dft = 'PBE',
occupations = 'smearing',
smearing = 'gaussian',
degauss = 0.002000d0,
nbnd = 400,
nspin = 2,
starting_magnetization(1) = 0.5,
/
&ELECTRONS
electron_maxstep = 1000 ,
diagonalization = 'david',
conv_thr = 1d-06,
mixing_mode = 'local-TF',
mixing_beta = 0.300d0,
/
ATOMIC_SPECIES
Ni 58.69340 ni_pbe_v1.4.uspp.F.UPF
C 12.010700d0 C_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS {alat}
C -0.010945180 0.050229790 0.151554625
C 0.072427422 0.098226445 0.152312734
C 0.155749640 0.050191559 0.149710790
C 0.239074134 0.098207969 0.152093060
C 0.322399117 0.050204072 0.148803662
C 0.405728021 0.098245490 0.150267696
C 0.489109972 0.050214009 0.149678417
C 0.572392141 0.098308031 0.150877367
C 0.655768965 0.050272604 0.152949772
C 0.739065966 0.098419103 0.152914949
C 0.822371772 0.050288092 0.153891261
C 0.905760578 0.098313267 0.152954927
C -0.094332548 0.194542581 0.154252352
C -0.011160018 0.242411285 0.158367717
C 0.072122531 0.194259180 0.158078540
C 0.155461592 0.241746540 0.164665889
C 0.239080856 0.194161457 0.160560064
C 0.322708745 0.241803801 0.162998549
C 0.405991519 0.194323455 0.155331222
C 0.489259075 0.242462282 0.154912456
C 0.572449045 0.194557830 0.151388259
C 0.655792132 0.242621474 0.151118838
C 0.739061560 0.194558400 0.151759753
C 0.822329132 0.242616337 0.152986644
C -0.177614750 0.338826608 0.152851361
C -0.094538241 0.386882652 0.157224376
C -0.011163465 0.338714853 0.162569892
C 0.071298238 0.386291582 0.172090593
C 0.154798169 0.337807808 0.175772934
C 0.239237957 0.379581408 0.188912827
C 0.323450355 0.337855985 0.174172668
C 0.406867807 0.386320798 0.169453121
C 0.489246195 0.338761934 0.159126860
C 0.572632494 0.386910476 0.154212408
C 0.655738887 0.338829134 0.150925064
C 0.739079857 0.387003192 0.150310922
C -0.260905548 0.483167713 0.148812601
C -0.177587282 0.531325547 0.150180091
C -0.094560295 0.483062894 0.156386318
C -0.011753115 0.531465888 0.163418151
C 0.071088376 0.482855594 0.174941452
C 0.149520724 0.534968473 0.188053963
Ni 0.239501467 0.483578828 0.251607105
C 0.328838506 0.534911457 0.187255028
C 0.407106071 0.482836315 0.172972656
C 0.489895721 0.531473553 0.161358251
C 0.572687709 0.483088200 0.154005514
C 0.655778451 0.531352668 0.148955793
C -0.344281324 0.627545266 0.147514557
C -0.260894514 0.675622693 0.145640904
C -0.177530574 0.627518077 0.148202489
C -0.094283917 0.675670802 0.151242682
C -0.011165766 0.627683504 0.159782101
C 0.071853220 0.676331383 0.163349849
C 0.155386530 0.628904441 0.174592276
C 0.239107689 0.676987633 0.171103576
C 0.322851419 0.628903828 0.174225790
C 0.406351253 0.676346281 0.162958781
C 0.489343356 0.627706638 0.158718327
C 0.572469606 0.675705493 0.150593617
C -0.427590953 0.771892948 0.148855251
C -0.344255152 0.820003806 0.146641169
C -0.260902762 0.771875285 0.145379962
C -0.177549858 0.819992119 0.146295451
C -0.094212721 0.771855172 0.148630563
C -0.010948494 0.820013643 0.150711432
C 0.072371310 0.772246944 0.156458442
C 0.155676880 0.820320796 0.157054983
C 0.239082503 0.772189523 0.161806041
C 0.322485976 0.820332928 0.157497061
C 0.405818928 0.772285248 0.156820608
C 0.489151915 0.820046972 0.151530971
K_POINTS {automatic}
6 6 1 0 0 0
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*******************************************************************
GPU-accelerated Quantum ESPRESSO (svn rev. unknown)
(parallel: Y )
*******************************************************************
Program PWSCF v.5.3.0 (svn rev. 11974) starts on 13Jul2016 at 12:37:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from /home/MS70/rolly/Graphene/Ni_G_scf.in
Warning: card &IONS ignored
Warning: card ION_DYNAMICS = 'BFGS' , ignored
Warning: card UPSCALE = 100.D0 , ignored
Warning: card BFGS_NDIM = 3 , ignored
Warning: card / ignored
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
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 5354 2677 697 1075071 380079 50589
Max 5356 2678 698 1075078 380094 50592
Sum 21421 10711 2791 4300297 1520343 202363
Generating pointlists ...
new r_m : 0.0501 (alat units) 1.3972 (a.u.) for type 1
new r_m : 0.0392 (alat units) 1.0939 (a.u.) for type 2
bravais-lattice index = 14
lattice parameter (alat) = 27.8924 a.u.
unit-cell volume = 31830.2432 (a.u.)^3
number of atoms/cell = 72
number of atomic types = 2
number of electrons = 302.00
number of Kohn-Sham states= 181
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 local-TF mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 27.892358 celldm(2)= 1.000000 celldm(3)= 1.693767
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.693767 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.590400 )
PseudoPot. # 1 for Ni read from file:
/home/MS70/SSSP_acc_PBE/ni_pbe_v1.4.uspp.F.UPF
MD5 check sum: 1ee80287db30b12d2bc1f57a5b5d6409
Pseudo is Ultrasoft + core correction, Zval = 18.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 865 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 10 coefficients, rinner = 0.980 0.980 0.980
0.980 0.980
PseudoPot. # 2 for C read from file:
/home/MS70/SSSP_acc_PBE/C_pbe_v1.2.uspp.F.UPF
MD5 check sum: d1aef80898a10debaa0f26306b886e00
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 721 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100
atomic species valence mass pseudopotential
Ni 18.00 58.69340 Ni( 1.00)
C 4.00 12.01070 C ( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.500
C 0.000
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.0109452 0.0502298 0.1515546 )
2 C tau( 2) = ( 0.0724274 0.0982264 0.1523127 )
3 C tau( 3) = ( 0.1557496 0.0501916 0.1497108 )
4 C tau( 4) = ( 0.2390741 0.0982080 0.1520931 )
5 C tau( 5) = ( 0.3223991 0.0502041 0.1488037 )
6 C tau( 6) = ( 0.4057280 0.0982455 0.1502677 )
7 C tau( 7) = ( 0.4891100 0.0502140 0.1496784 )
8 C tau( 8) = ( 0.5723921 0.0983080 0.1508774 )
9 C tau( 9) = ( 0.6557690 0.0502726 0.1529498 )
10 C tau( 10) = ( 0.7390660 0.0984191 0.1529149 )
11 C tau( 11) = ( 0.8223718 0.0502881 0.1538913 )
12 C tau( 12) = ( 0.9057606 0.0983133 0.1529549 )
13 C tau( 13) = ( -0.0943325 0.1945426 0.1542524 )
14 C tau( 14) = ( -0.0111600 0.2424113 0.1583677 )
15 C tau( 15) = ( 0.0721225 0.1942592 0.1580785 )
16 C tau( 16) = ( 0.1554616 0.2417465 0.1646659 )
17 C tau( 17) = ( 0.2390809 0.1941615 0.1605601 )
18 C tau( 18) = ( 0.3227087 0.2418038 0.1629985 )
19 C tau( 19) = ( 0.4059915 0.1943235 0.1553312 )
20 C tau( 20) = ( 0.4892591 0.2424623 0.1549125 )
21 C tau( 21) = ( 0.5724490 0.1945578 0.1513883 )
22 C tau( 22) = ( 0.6557921 0.2426215 0.1511188 )
23 C tau( 23) = ( 0.7390616 0.1945584 0.1517598 )
24 C tau( 24) = ( 0.8223291 0.2426163 0.1529866 )
25 C tau( 25) = ( -0.1776147 0.3388266 0.1528514 )
26 C tau( 26) = ( -0.0945382 0.3868827 0.1572244 )
27 C tau( 27) = ( -0.0111635 0.3387149 0.1625699 )
28 C tau( 28) = ( 0.0712982 0.3862916 0.1720906 )
29 C tau( 29) = ( 0.1547982 0.3378078 0.1757729 )
30 C tau( 30) = ( 0.2392380 0.3795814 0.1889128 )
31 C tau( 31) = ( 0.3234504 0.3378560 0.1741727 )
32 C tau( 32) = ( 0.4068678 0.3863208 0.1694531 )
33 C tau( 33) = ( 0.4892462 0.3387619 0.1591269 )
34 C tau( 34) = ( 0.5726325 0.3869105 0.1542124 )
35 C tau( 35) = ( 0.6557389 0.3388291 0.1509251 )
36 C tau( 36) = ( 0.7390799 0.3870032 0.1503109 )
37 C tau( 37) = ( -0.2609055 0.4831677 0.1488126 )
38 C tau( 38) = ( -0.1775873 0.5313255 0.1501801 )
39 C tau( 39) = ( -0.0945603 0.4830629 0.1563863 )
40 C tau( 40) = ( -0.0117531 0.5314659 0.1634182 )
41 C tau( 41) = ( 0.0710884 0.4828556 0.1749415 )
42 C tau( 42) = ( 0.1495207 0.5349685 0.1880540 )
43 Ni tau( 43) = ( 0.2395015 0.4835788 0.2516071 )
44 C tau( 44) = ( 0.3288385 0.5349115 0.1872550 )
45 C tau( 45) = ( 0.4071061 0.4828363 0.1729727 )
46 C tau( 46) = ( 0.4898957 0.5314736 0.1613583 )
47 C tau( 47) = ( 0.5726877 0.4830882 0.1540055 )
48 C tau( 48) = ( 0.6557785 0.5313527 0.1489558 )
49 C tau( 49) = ( -0.3442813 0.6275453 0.1475146 )
50 C tau( 50) = ( -0.2608945 0.6756227 0.1456409 )
51 C tau( 51) = ( -0.1775306 0.6275181 0.1482025 )
52 C tau( 52) = ( -0.0942839 0.6756708 0.1512427 )
53 C tau( 53) = ( -0.0111658 0.6276835 0.1597821 )
54 C tau( 54) = ( 0.0718532 0.6763314 0.1633498 )
55 C tau( 55) = ( 0.1553865 0.6289044 0.1745923 )
56 C tau( 56) = ( 0.2391077 0.6769876 0.1711036 )
57 C tau( 57) = ( 0.3228514 0.6289038 0.1742258 )
58 C tau( 58) = ( 0.4063513 0.6763463 0.1629588 )
59 C tau( 59) = ( 0.4893434 0.6277066 0.1587183 )
60 C tau( 60) = ( 0.5724696 0.6757055 0.1505936 )
61 C tau( 61) = ( -0.4275910 0.7718929 0.1488553 )
62 C tau( 62) = ( -0.3442552 0.8200038 0.1466412 )
63 C tau( 63) = ( -0.2609028 0.7718753 0.1453800 )
64 C tau( 64) = ( -0.1775499 0.8199921 0.1462955 )
65 C tau( 65) = ( -0.0942127 0.7718552 0.1486306 )
66 C tau( 66) = ( -0.0109485 0.8200136 0.1507114 )
67 C tau( 67) = ( 0.0723713 0.7722469 0.1564584 )
68 C tau( 68) = ( 0.1556769 0.8203208 0.1570550 )
69 C tau( 69) = ( 0.2390825 0.7721895 0.1618060 )
70 C tau( 70) = ( 0.3224860 0.8203329 0.1574971 )
71 C tau( 71) = ( 0.4058189 0.7722852 0.1568206 )
72 C tau( 72) = ( 0.4891519 0.8200470 0.1515310 )
number of k points= 20 gaussian smearing, width (Ry)= 0.0020
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
k( 5) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
k( 6) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556
k( 7) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556
k( 8) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0555556
k( 9) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
k( 10) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 11) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 12) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0277778
k( 13) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0277778
k( 14) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
k( 15) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556
k( 16) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556
k( 17) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0555556
k( 18) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0555556
k( 19) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
k( 20) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0555556
Dense grid: 4300297 G-vectors FFT dimensions: ( 180, 180, 320)
Smooth grid: 1520343 G-vectors FFT dimensions: ( 125, 125, 216)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 131.30 Mb ( 47541, 181)
NL pseudopotentials 425.10 Mb ( 47541, 586)
Each V/rho on FFT grid 79.10 Mb ( 2592000, 2)
Each G-vector array 8.20 Mb ( 1075078)
G-vector shells 1.08 Mb ( 140911)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 525.20 Mb ( 47541, 724)
Each subspace H/S matrix 8.00 Mb ( 724, 724)
Each <psi_i|beta_j> matrix 1.62 Mb ( 586, 181)
Arrays for rho mixing 316.41 Mb ( 2592000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.000511
Check: negative starting charge=(component2): -0.000428
starting charge 299.99712, renormalised to 302.00000
negative rho (up, down): 5.144E-04 4.304E-04
Starting wfc are 297 randomized atomic wfcs
total cpu time spent up to now is 912.4 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
negative rho (up, down): 3.335E-02 3.093E-02
total cpu time spent up to now is 3029.6 secs
total energy = -1162.59676152 Ry
Harris-Foulkes estimate = -1164.28904607 Ry
estimated scf accuracy < 38.04435786 Ry
total magnetization = 7.74 Bohr mag/cell
absolute magnetization = 8.63 Bohr mag/cell
iteration # 2 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 8.546E-02 1.073E-01
total cpu time spent up to now is 4465.1 secs
total energy = -1157.45828212 Ry
Harris-Foulkes estimate = -1162.63147410 Ry
estimated scf accuracy < 23.78902379 Ry
total magnetization = 8.58 Bohr mag/cell
absolute magnetization = 9.05 Bohr mag/cell
iteration # 3 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.88E-03, avg # of iterations = 3.0
negative rho (up, down): 6.708E-02 8.445E-02
total cpu time spent up to now is 5960.4 secs
total energy = -1159.29367300 Ry
Harris-Foulkes estimate = -1159.54991904 Ry
estimated scf accuracy < 7.19655875 Ry
total magnetization = 7.77 Bohr mag/cell
absolute magnetization = 9.30 Bohr mag/cell
iteration # 4 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.38E-03, avg # of iterations = 3.4
negative rho (up, down): 2.950E-02 3.787E-02
total cpu time spent up to now is 7688.4 secs
total energy = -1159.16988016 Ry
Harris-Foulkes estimate = -1159.47891304 Ry
estimated scf accuracy < 4.44460732 Ry
total magnetization = 7.52 Bohr mag/cell
absolute magnetization = 9.30 Bohr mag/cell
iteration # 5 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.47E-03, avg # of iterations = 1.6
negative rho (up, down): 1.122E-02 1.121E-02
total cpu time spent up to now is 10040.7 secs
total energy = -1158.79751044 Ry
Harris-Foulkes estimate = -1159.37079449 Ry
estimated scf accuracy < 2.63182431 Ry
total magnetization = 7.48 Bohr mag/cell
absolute magnetization = 9.46 Bohr mag/cell
iteration # 6 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.71E-04, avg # of iterations = 7.2
negative rho (up, down): 1.012E-02 1.011E-02
total cpu time spent up to now is 12786.7 secs
total energy = -1159.44085700 Ry
Harris-Foulkes estimate = -1159.47056844 Ry
estimated scf accuracy < 2.74617124 Ry
total magnetization = 8.60 Bohr mag/cell
absolute magnetization = 10.01 Bohr mag/cell
iteration # 7 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.71E-04, avg # of iterations = 1.0
negative rho (up, down): 1.434E-02 1.434E-02
total cpu time spent up to now is 15195.6 secs
total energy = -1159.12827725 Ry
Harris-Foulkes estimate = -1159.44779327 Ry
estimated scf accuracy < 2.41395671 Ry
total magnetization = 9.03 Bohr mag/cell
absolute magnetization = 10.29 Bohr mag/cell
iteration # 8 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.99E-04, avg # of iterations = 1.9
negative rho (up, down): 4.437E-02 7.054E-02
total cpu time spent up to now is 17648.2 secs
total energy = -1158.76371441 Ry
Harris-Foulkes estimate = -1159.25400119 Ry
estimated scf accuracy < 1.30379476 Ry
total magnetization = 9.76 Bohr mag/cell
absolute magnetization = 11.22 Bohr mag/cell
iteration # 9 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.32E-04, avg # of iterations = 4.3
negative rho (up, down): 5.654E-02 8.922E-02
total cpu time spent up to now is 20268.4 secs
total energy = -1159.08814912 Ry
Harris-Foulkes estimate = -1159.04563558 Ry
estimated scf accuracy < 1.08552788 Ry
total magnetization = 10.19 Bohr mag/cell
absolute magnetization = 11.96 Bohr mag/cell
iteration # 10 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.59E-04, avg # of iterations = 1.2
negative rho (up, down): 1.608E-03 1.619E-02
total cpu time spent up to now is 22712.6 secs
total energy = -1158.58930088 Ry
Harris-Foulkes estimate = -1158.99971955 Ry
estimated scf accuracy < 1.39321132 Ry
total magnetization = 10.08 Bohr mag/cell
absolute magnetization = 11.89 Bohr mag/cell
iteration # 11 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.59E-04, avg # of iterations = 5.1
negative rho (up, down): 5.351E-04 1.592E-02
total cpu time spent up to now is 25390.0 secs
total energy = -1159.62397805 Ry
Harris-Foulkes estimate = -1159.61058028 Ry
estimated scf accuracy < 0.91585548 Ry
total magnetization = 9.24 Bohr mag/cell
absolute magnetization = 11.49 Bohr mag/cell
iteration # 12 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.03E-04, avg # of iterations = 1.0
negative rho (up, down): 6.432E-03 4.949E-02
total cpu time spent up to now is 27813.4 secs
total energy = -1159.66657324 Ry
Harris-Foulkes estimate = -1159.72574529 Ry
estimated scf accuracy < 2.07935435 Ry
total magnetization = 8.85 Bohr mag/cell
absolute magnetization = 11.04 Bohr mag/cell
iteration # 13 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.03E-04, avg # of iterations = 1.8
negative rho (up, down): 1.473E-02 7.995E-02
total cpu time spent up to now is 30238.5 secs
total energy = -1159.51824904 Ry
Harris-Foulkes estimate = -1159.66220603 Ry
estimated scf accuracy < 3.33863368 Ry
total magnetization = 8.87 Bohr mag/cell
absolute magnetization = 11.19 Bohr mag/cell
iteration # 14 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.03E-04, avg # of iterations = 1.5
negative rho (up, down): 7.262E-02 2.298E-01
total cpu time spent up to now is 31757.3 secs
total energy = -1159.21926666 Ry
Harris-Foulkes estimate = -1159.28068915 Ry
estimated scf accuracy < 0.65664950 Ry
total magnetization = 9.93 Bohr mag/cell
absolute magnetization = 12.13 Bohr mag/cell
iteration # 15 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.17E-04, avg # of iterations = 1.4
negative rho (up, down): 1.057E-02 1.426E-02
total cpu time spent up to now is 33174.4 secs
total energy = -1158.91273271 Ry
Harris-Foulkes estimate = -1158.94157965 Ry
estimated scf accuracy < 0.76595151 Ry
total magnetization = 10.14 Bohr mag/cell
absolute magnetization = 12.30 Bohr mag/cell
iteration # 16 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.17E-04, avg # of iterations = 3.6
negative rho (up, down): 1.290E-03 8.888E-03
total cpu time spent up to now is 34853.2 secs
total energy = -1159.82343913 Ry
Harris-Foulkes estimate = -1160.20945631 Ry
estimated scf accuracy < 2.69396890 Ry
total magnetization = 8.79 Bohr mag/cell
absolute magnetization = 10.71 Bohr mag/cell
iteration # 17 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.17E-04, avg # of iterations = 3.1
negative rho (up, down): 3.166E-03 8.173E-03
total cpu time spent up to now is 36548.6 secs
total energy = -1160.25746753 Ry
Harris-Foulkes estimate = -1160.35108459 Ry
estimated scf accuracy < 0.57288573 Ry
total magnetization = 8.89 Bohr mag/cell
absolute magnetization = 10.68 Bohr mag/cell
iteration # 18 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.90E-04, avg # of iterations = 1.0
negative rho (up, down): 3.848E-03 6.954E-03
total cpu time spent up to now is 38509.0 secs
total energy = -1160.48280283 Ry
Harris-Foulkes estimate = -1160.57776433 Ry
estimated scf accuracy < 0.38690010 Ry
total magnetization = 9.27 Bohr mag/cell
absolute magnetization = 10.76 Bohr mag/cell
iteration # 19 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.28E-04, avg # of iterations = 2.9
negative rho (up, down): 1.878E-04 4.593E-03
total cpu time spent up to now is 39972.4 secs
total energy = -1160.74176507 Ry
Harris-Foulkes estimate = -1160.79886649 Ry
estimated scf accuracy < 0.39103014 Ry
total magnetization = 9.28 Bohr mag/cell
absolute magnetization = 11.00 Bohr mag/cell
iteration # 20 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.28E-04, avg # of iterations = 1.6
negative rho (up, down): 0.000E+00 1.491E-04
total cpu time spent up to now is 41373.4 secs
total energy = -1160.86256182 Ry
Harris-Foulkes estimate = -1160.89736994 Ry
estimated scf accuracy < 0.17046343 Ry
total magnetization = 9.57 Bohr mag/cell
absolute magnetization = 11.28 Bohr mag/cell
iteration # 21 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.64E-05, avg # of iterations = 8.6
total cpu time spent up to now is 43076.9 secs
total energy = -1161.22524617 Ry
Harris-Foulkes estimate = -1161.24113040 Ry
estimated scf accuracy < 0.16377628 Ry
total magnetization = 9.28 Bohr mag/cell
absolute magnetization = 10.83 Bohr mag/cell
iteration # 22 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.42E-05, avg # of iterations = 1.3
total cpu time spent up to now is 44464.0 secs
total energy = -1161.24528670 Ry
Harris-Foulkes estimate = -1161.26550494 Ry
estimated scf accuracy < 0.04104666 Ry
total magnetization = 9.27 Bohr mag/cell
absolute magnetization = 10.73 Bohr mag/cell
iteration # 23 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.36E-05, avg # of iterations = 8.6
total cpu time spent up to now is 46327.2 secs
total energy = -1161.34582207 Ry
Harris-Foulkes estimate = -1161.34832166 Ry
estimated scf accuracy < 0.03895823 Ry
total magnetization = 9.49 Bohr mag/cell
absolute magnetization = 10.76 Bohr mag/cell
iteration # 24 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.29E-05, avg # of iterations = 1.4
total cpu time spent up to now is 47719.8 secs
total energy = -1161.33893563 Ry
Harris-Foulkes estimate = -1161.34361881 Ry
estimated scf accuracy < 0.01113818 Ry
total magnetization = 9.29 Bohr mag/cell
absolute magnetization = 10.67 Bohr mag/cell
iteration # 25 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.69E-06, avg # of iterations = 5.2
total cpu time spent up to now is 49405.3 secs
total energy = -1161.46347582 Ry
Harris-Foulkes estimate = -1161.46361152 Ry
estimated scf accuracy < 0.01860646 Ry
total magnetization = 9.43 Bohr mag/cell
absolute magnetization = 10.91 Bohr mag/cell
iteration # 26 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.69E-06, avg # of iterations = 1.2
total cpu time spent up to now is 50790.1 secs
total energy = -1161.45354655 Ry
Harris-Foulkes estimate = -1161.45402227 Ry
estimated scf accuracy < 0.00638545 Ry
total magnetization = 9.48 Bohr mag/cell
absolute magnetization = 10.94 Bohr mag/cell
iteration # 27 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.11E-06, avg # of iterations = 1.0
total cpu time spent up to now is 52170.6 secs
total energy = -1161.46186774 Ry
Harris-Foulkes estimate = -1161.46260323 Ry
estimated scf accuracy < 0.00230706 Ry
total magnetization = 9.33 Bohr mag/cell
absolute magnetization = 10.90 Bohr mag/cell
iteration # 28 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.64E-07, avg # of iterations = 1.0
total cpu time spent up to now is 53550.1 secs
total energy = -1161.47158905 Ry
Harris-Foulkes estimate = -1161.47265173 Ry
estimated scf accuracy < 0.00145348 Ry
total magnetization = 9.33 Bohr mag/cell
absolute magnetization = 10.92 Bohr mag/cell
iteration # 29 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.81E-07, avg # of iterations = 1.7
total cpu time spent up to now is 54950.9 secs
total energy = -1161.47600390 Ry
Harris-Foulkes estimate = -1161.47651975 Ry
estimated scf accuracy < 0.00268796 Ry
total magnetization = 9.44 Bohr mag/cell
absolute magnetization = 11.00 Bohr mag/cell
iteration # 30 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.81E-07, avg # of iterations = 1.7
total cpu time spent up to now is 56355.2 secs
total energy = -1161.47107544 Ry
Harris-Foulkes estimate = -1161.47071501 Ry
estimated scf accuracy < 0.00137367 Ry
total magnetization = 9.32 Bohr mag/cell
absolute magnetization = 10.99 Bohr mag/cell
iteration # 31 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.55E-07, avg # of iterations = 1.0
total cpu time spent up to now is 57735.6 secs
total energy = -1161.45348612 Ry
Harris-Foulkes estimate = -1161.45365795 Ry
estimated scf accuracy < 0.00086733 Ry
total magnetization = 9.42 Bohr mag/cell
absolute magnetization = 11.04 Bohr mag/cell
iteration # 32 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.87E-07, avg # of iterations = 2.0
total cpu time spent up to now is 59146.9 secs
total energy = -1161.44733304 Ry
Harris-Foulkes estimate = -1161.44776516 Ry
estimated scf accuracy < 0.00193400 Ry
total magnetization = 9.32 Bohr mag/cell
absolute magnetization = 11.00 Bohr mag/cell
iteration # 33 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.87E-07, avg # of iterations = 2.0
total cpu time spent up to now is 60561.0 secs
total energy = -1161.45439939 Ry
Harris-Foulkes estimate = -1161.45481689 Ry
estimated scf accuracy < 0.00073060 Ry
total magnetization = 9.33 Bohr mag/cell
absolute magnetization = 10.99 Bohr mag/cell
iteration # 34 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.42E-07, avg # of iterations = 1.1
total cpu time spent up to now is 61943.1 secs
total energy = -1161.46001385 Ry
Harris-Foulkes estimate = -1161.46013050 Ry
estimated scf accuracy < 0.00020524 Ry
total magnetization = 9.39 Bohr mag/cell
absolute magnetization = 11.01 Bohr mag/cell
iteration # 35 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.80E-08, avg # of iterations = 2.0
total cpu time spent up to now is 63389.7 secs
total energy = -1161.46382541 Ry
Harris-Foulkes estimate = -1161.46384802 Ry
estimated scf accuracy < 0.00034476 Ry
total magnetization = 9.40 Bohr mag/cell
absolute magnetization = 11.00 Bohr mag/cell
iteration # 36 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.80E-08, avg # of iterations = 1.2
total cpu time spent up to now is 64777.6 secs
total energy = -1161.46526260 Ry
Harris-Foulkes estimate = -1161.46534670 Ry
estimated scf accuracy < 0.00004983 Ry
total magnetization = 9.36 Bohr mag/cell
absolute magnetization = 10.98 Bohr mag/cell
iteration # 37 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.65E-08, avg # of iterations = 1.5
total cpu time spent up to now is 66173.0 secs
total energy = -1161.46877565 Ry
Harris-Foulkes estimate = -1161.46869627 Ry
estimated scf accuracy < 0.00002173 Ry
total magnetization = 9.38 Bohr mag/cell
absolute magnetization = 10.99 Bohr mag/cell
iteration # 38 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.19E-09, avg # of iterations = 2.0
total cpu time spent up to now is 67590.1 secs
total energy = -1161.46924663 Ry
Harris-Foulkes estimate = -1161.46910745 Ry
estimated scf accuracy < 0.00001310 Ry
total magnetization = 9.37 Bohr mag/cell
absolute magnetization = 10.99 Bohr mag/cell
iteration # 39 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 68999.2 secs
total energy = -1161.46685243 Ry
Harris-Foulkes estimate = -1161.46687149 Ry
estimated scf accuracy < 0.00000706 Ry
total magnetization = 9.37 Bohr mag/cell
absolute magnetization = 10.98 Bohr mag/cell
iteration # 40 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 70411.1 secs
total energy = -1161.46719554 Ry
Harris-Foulkes estimate = -1161.46717065 Ry
estimated scf accuracy < 0.00000441 Ry
total magnetization = 9.37 Bohr mag/cell
absolute magnetization = 10.99 Bohr mag/cell
iteration # 41 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.46E-09, avg # of iterations = 1.0
total cpu time spent up to now is 71789.5 secs
total energy = -1161.46681693 Ry
Harris-Foulkes estimate = -1161.46677897 Ry
estimated scf accuracy < 0.00000169 Ry
total magnetization = 9.37 Bohr mag/cell
absolute magnetization = 10.99 Bohr mag/cell
iteration # 42 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.58E-10, avg # of iterations = 2.0
total cpu time spent up to now is 73225.2 secs
total energy = -1161.46683470 Ry
Harris-Foulkes estimate = -1161.46682696 Ry
estimated scf accuracy < 0.00000140 Ry
total magnetization = 9.37 Bohr mag/cell
absolute magnetization = 10.99 Bohr mag/cell
iteration # 43 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.62E-10, avg # of iterations = 1.0
negative rho (up, down): 6.023E-03 1.809E-03
Magnetic moment per site:
atom: 1 charge: 1.6030 magn: 0.1005 constr: 0.0000
atom: 2 charge: 1.6034 magn: 0.1111 constr: 0.0000
atom: 3 charge: 1.6025 magn: 0.1008 constr: 0.0000
atom: 4 charge: 1.6024 magn: 0.1112 constr: 0.0000
atom: 5 charge: 1.6029 magn: 0.1008 constr: 0.0000
atom: 6 charge: 1.6031 magn: 0.1111 constr: 0.0000
atom: 7 charge: 1.6027 magn: 0.1005 constr: 0.0000
atom: 8 charge: 1.6029 magn: 0.1095 constr: 0.0000
atom: 9 charge: 1.6040 magn: 0.0997 constr: 0.0000
atom: 10 charge: 1.6044 magn: 0.1195 constr: 0.0000
atom: 11 charge: 1.6042 magn: 0.0998 constr: 0.0000
atom: 12 charge: 1.6034 magn: 0.1095 constr: 0.0000
atom: 13 charge: 1.6040 magn: 0.0998 constr: 0.0000
atom: 14 charge: 1.6041 magn: 0.1163 constr: 0.0000
atom: 15 charge: 1.6042 magn: 0.1007 constr: 0.0000
atom: 16 charge: 1.6010 magn: 0.1143 constr: 0.0000
atom: 17 charge: 1.6013 magn: 0.0997 constr: 0.0000
atom: 18 charge: 1.6007 magn: 0.1144 constr: 0.0000
atom: 19 charge: 1.6035 magn: 0.1008 constr: 0.0000
atom: 20 charge: 1.6040 magn: 0.1163 constr: 0.0000
atom: 21 charge: 1.6034 magn: 0.0998 constr: 0.0000
atom: 22 charge: 1.6042 magn: 0.1194 constr: 0.0000
atom: 23 charge: 1.6040 magn: 0.0987 constr: 0.0000
atom: 24 charge: 1.6045 magn: 0.1195 constr: 0.0000
atom: 25 charge: 1.6038 magn: 0.0997 constr: 0.0000
atom: 26 charge: 1.6034 magn: 0.1164 constr: 0.0000
atom: 27 charge: 1.6032 magn: 0.0971 constr: 0.0000
atom: 28 charge: 1.6035 magn: 0.1396 constr: 0.0000
atom: 29 charge: 1.6015 magn: 0.0982 constr: 0.0000
atom: 30 charge: 1.5811 magn: 0.2118 constr: 0.0000
atom: 31 charge: 1.6012 magn: 0.0985 constr: 0.0000
atom: 32 charge: 1.6044 magn: 0.1394 constr: 0.0000
atom: 33 charge: 1.6037 magn: 0.0972 constr: 0.0000
atom: 34 charge: 1.6039 magn: 0.1164 constr: 0.0000
atom: 35 charge: 1.6034 magn: 0.0997 constr: 0.0000
atom: 36 charge: 1.6026 magn: 0.1095 constr: 0.0000
atom: 37 charge: 1.6030 magn: 0.1005 constr: 0.0000
atom: 38 charge: 1.6027 magn: 0.1111 constr: 0.0000
atom: 39 charge: 1.6032 magn: 0.1008 constr: 0.0000
atom: 40 charge: 1.5996 magn: 0.1149 constr: 0.0000
atom: 41 charge: 1.6011 magn: 0.0982 constr: 0.0000
atom: 42 charge: 1.5830 magn: 0.2186 constr: 0.0000
atom: 43 charge: 14.8338 magn: 1.3222 constr: 0.0000
atom: 44 charge: 1.5821 magn: 0.2126 constr: 0.0000
atom: 45 charge: 1.6006 magn: 0.0983 constr: 0.0000
atom: 46 charge: 1.5990 magn: 0.1145 constr: 0.0000
atom: 47 charge: 1.6039 magn: 0.1008 constr: 0.0000
atom: 48 charge: 1.6030 magn: 0.1111 constr: 0.0000
atom: 49 charge: 1.6027 magn: 0.1007 constr: 0.0000
atom: 50 charge: 1.6017 magn: 0.1090 constr: 0.0000
atom: 51 charge: 1.6028 magn: 0.1007 constr: 0.0000
atom: 52 charge: 1.6019 magn: 0.1113 constr: 0.0000
atom: 53 charge: 1.6007 magn: 0.0994 constr: 0.0000
atom: 54 charge: 1.5995 magn: 0.1149 constr: 0.0000
atom: 55 charge: 1.6010 magn: 0.0982 constr: 0.0000
atom: 56 charge: 1.6034 magn: 0.1398 constr: 0.0000
atom: 57 charge: 1.6009 magn: 0.0980 constr: 0.0000
atom: 58 charge: 1.5997 magn: 0.1144 constr: 0.0000
atom: 59 charge: 1.6015 magn: 0.0995 constr: 0.0000
atom: 60 charge: 1.6021 magn: 0.1113 constr: 0.0000
atom: 61 charge: 1.6029 magn: 0.1008 constr: 0.0000
atom: 62 charge: 1.6020 magn: 0.1090 constr: 0.0000
atom: 63 charge: 1.6019 magn: 0.1009 constr: 0.0000
atom: 64 charge: 1.6018 magn: 0.1090 constr: 0.0000
atom: 65 charge: 1.6029 magn: 0.1007 constr: 0.0000
atom: 66 charge: 1.6030 magn: 0.1111 constr: 0.0000
atom: 67 charge: 1.6031 magn: 0.1008 constr: 0.0000
atom: 68 charge: 1.6033 magn: 0.1164 constr: 0.0000
atom: 69 charge: 1.6030 magn: 0.0971 constr: 0.0000
atom: 70 charge: 1.6036 magn: 0.1164 constr: 0.0000
atom: 71 charge: 1.6033 magn: 0.1008 constr: 0.0000
atom: 72 charge: 1.6032 magn: 0.1111 constr: 0.0000
total cpu time spent up to now is 74599.6 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 (190043 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.6892 -33.0969 -33.0943 -33.0784
-33.0766 -33.0675 -32.8022 -31.8275 -31.8264 -31.8163 -31.7831 -31.7824
-31.5599 -31.2001 -31.1982 -31.1959 -31.1420 -31.1415 -30.6511 -29.4164
-29.4157 -29.4039 -29.3692 -29.3675 -29.3667 -29.3542 -29.3510 -29.3500
-29.2306 -29.2292 -28.7812 -28.5592 -28.5561 -28.0392 -27.4636 -27.4629
-27.3347 -26.9440 -26.8871 -26.8866 -26.4651 -25.8093 -25.8070 -25.7770
-25.7724 -25.7585 -25.7563 -25.7420 -25.7375 -25.7364 -25.5024 -25.5008
-24.8161 -24.8154 -24.5462 -24.0600 -24.0563 -24.0392 -23.8521 -23.8516
-23.1569 -22.5982 -22.4962 -22.4925 -22.4871 -22.4852 -22.4720 -22.4628
-22.4596 -22.4539 -22.3752 -22.3637 -22.3616 -22.2454 -22.2449 -22.1746
-21.9055 -21.9022 -21.3984 -21.0100 -21.0060 -20.9929 -20.9919 -20.9192
-20.9165 -20.8903 -20.7068 -20.6980 -20.6972 -20.6492 -20.6464 -20.6161
-20.6137 -20.6081 -20.3680 -20.3639 -20.3609 -20.3429 -20.2493 -20.2167
-20.2160 -20.0710 -20.0667 -19.8014 -19.7685 -19.7669 -19.3961 -19.3181
-19.3138 -19.1717 -19.1695 -19.1611 -18.9713 -18.9686 -18.8586 -18.8308
-18.8293 -18.7516 -18.6547 -18.6462 -18.6447 -18.6369 -18.4632 -18.4523
-18.4509 -18.3430 -18.3419 -17.7175 -17.7136 -17.6677 -16.5686 -16.5670
-16.5539 -16.5487 -16.5478 -16.5349 -16.5257 -16.5238 -16.5224 -16.5106
-16.5078 -16.3229 -16.2655 -16.2634 -15.0958 -14.1892 -14.1867 -13.9376
-13.9156 -13.9149 -13.4885 -12.1575 -12.1561 -12.0185 -11.5057 -11.4866
-11.4858 -11.4607 -11.4580 -11.4271 -11.4267 -11.4249 -11.4114 -11.4018
-11.3996 -10.5167 -9.1977 -9.1340 -9.1320 -9.0852 -9.0822 -9.0645
-8.1313 -7.8321 -7.8219 -7.7676 -7.3255
k = 0.0000 0.1925 0.0000 (190131 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.6722 -33.2558 -33.1759 -33.1088
-32.9615 -32.8887 -32.7264 -32.1132 -32.0252 -31.7788 -31.7288 -31.5466
-31.4849 -31.4177 -31.3604 -31.1654 -30.9463 -30.8435 -30.5284 -29.8497
-29.7958 -29.7401 -29.6124 -29.4132 -29.3467 -29.2173 -29.1525 -28.9599
-28.9220 -28.8788 -28.7939 -28.6857 -28.6157 -28.0215 -27.3800 -27.3729
-27.2709 -27.1884 -26.9600 -26.6333 -26.4420 -26.3524 -26.2428 -26.1181
-26.0277 -25.8996 -25.6524 -25.4798 -25.4315 -25.2932 -25.2027 -25.1347
-24.8400 -24.7212 -24.6152 -24.4591 -24.2887 -23.9100 -23.6039 -23.4499
-23.0250 -23.0086 -22.9597 -22.8663 -22.8359 -22.7165 -22.5742 -22.5433
-22.4400 -22.3599 -22.3300 -22.2029 -22.0371 -22.0182 -21.9221 -21.8859
-21.8302 -21.6984 -21.3818 -21.2667 -21.2557 -20.9674 -20.9609 -20.9022
-20.8924 -20.8479 -20.8027 -20.7787 -20.7461 -20.7037 -20.5484 -20.5109
-20.5016 -20.4651 -20.4587 -20.3931 -20.3763 -20.3590 -20.2643 -20.2424
-20.2158 -20.1816 -20.0464 -19.8747 -19.7012 -19.5696 -19.5051 -19.4423
-19.2724 -19.2363 -19.1380 -19.1365 -18.9768 -18.9435 -18.9266 -18.8696
-18.8191 -18.7442 -18.7292 -18.6637 -18.6536 -18.5843 -18.5480 -18.4258
-18.3169 -18.1689 -18.0362 -17.7820 -17.7481 -17.6304 -16.9994 -16.9514
-16.9177 -16.8096 -16.5800 -16.5389 -16.4800 -16.4194 -16.3435 -16.2780
-16.2150 -16.1410 -16.1189 -16.1123 -15.1112 -14.4207 -14.2375 -14.1139
-14.0461 -13.5122 -13.2829 -12.1303 -12.0908 -11.9801 -11.9603 -11.8855
-11.8448 -11.7372 -11.6048 -11.4400 -11.3132 -11.1986 -11.0514 -10.9406
-10.8669 -10.4432 -9.7857 -9.4797 -9.4373 -8.8408 -8.7587 -8.5166
-8.3842 -8.3691 -7.9366 -7.8401 -7.4017
k = 0.0000 0.3849 0.0000 (190038 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.6221 -33.4053 -33.2293 -33.1414
-32.8017 -32.7168 -32.5380 -32.3768 -32.2446 -31.9133 -31.7267 -31.6582
-31.5180 -31.3876 -31.1191 -30.9686 -30.6933 -30.5729 -30.2988 -30.2491
-30.1788 -30.0846 -29.8600 -29.4565 -29.4137 -29.2218 -29.0879 -28.9866
-28.7648 -28.6533 -28.5370 -28.4646 -28.4142 -27.9596 -27.6872 -27.4590
-27.1505 -27.0438 -26.8830 -26.7537 -26.5894 -26.5165 -26.4423 -26.3931
-26.2210 -26.0584 -25.6873 -25.3137 -25.2328 -25.1583 -24.9993 -24.8438
-24.6478 -24.5468 -24.5126 -24.3988 -24.3712 -23.7621 -23.5259 -23.4805
-23.3192 -23.2864 -23.2559 -23.1413 -23.0976 -22.8145 -22.6480 -22.6315
-22.5065 -22.4670 -22.1759 -22.0767 -21.8124 -21.7289 -21.6387 -21.5722
-21.5552 -21.4641 -21.4437 -21.3118 -21.2772 -21.1831 -21.0979 -21.0580
-21.0154 -20.8460 -20.8171 -20.8017 -20.7569 -20.7552 -20.7041 -20.6606
-20.6154 -20.5525 -20.4476 -20.3427 -20.3234 -20.3071 -20.2539 -20.0846
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-19.3481 -19.3117 -19.2011 -19.1930 -19.1524 -19.0117 -18.9429 -18.9244
-18.8435 -18.7579 -18.7382 -18.5495 -18.5469 -18.3928 -18.3463 -18.2414
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-14.1235 -13.0893 -12.9445 -12.3284 -12.2675 -12.2511 -12.1530 -12.0456
-11.9170 -11.7675 -11.6890 -11.4579 -11.2284 -11.0349 -10.6531 -10.5724
-10.4113 -10.2535 -10.1190 -9.8631 -9.7302 -9.0417 -8.9904 -8.5627
-8.4445 -8.0661 -7.9671 -7.7205 -7.2658
k = 0.0000-0.5774 0.0000 (190074 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.5626 -33.4984 -33.2471 -33.1542
-32.6145 -32.5994 -32.5988 -32.4475 -32.2773 -32.1476 -31.6490 -31.6464
-31.6298 -31.4139 -30.7402 -30.7111 -30.6688 -30.5878 -30.4334 -30.3860
-30.3712 -30.1004 -29.7744 -29.7047 -29.4716 -29.3157 -28.9767 -28.9554
-28.8792 -28.6518 -28.1616 -28.1337 -28.1272 -28.0976 -28.0346 -27.5508
-27.1625 -27.0046 -26.9066 -26.8252 -26.7832 -26.6056 -26.2964 -26.2785
-26.1660 -26.1299 -25.9666 -25.5009 -25.0314 -24.9899 -24.9347 -24.9267
-24.7706 -24.3476 -24.0555 -24.0101 -24.0037 -23.9560 -23.8967 -23.8537
-23.6858 -23.3824 -23.3440 -23.1288 -22.9656 -22.8611 -22.8472 -22.6797
-22.5162 -22.1950 -21.9847 -21.9608 -21.9180 -21.7702 -21.7515 -21.4728
-21.3699 -21.3492 -21.2994 -21.2697 -21.2112 -21.1627 -21.0966 -21.0787
-21.0360 -21.0192 -20.9832 -20.8797 -20.8100 -20.8078 -20.7968 -20.7511
-20.6758 -20.5115 -20.4516 -20.3905 -20.3656 -20.1018 -20.0921 -20.0727
-20.0677 -19.8715 -19.8461 -19.7358 -19.7327 -19.6329 -19.6011 -19.5442
-19.5216 -19.5145 -19.3701 -19.2089 -19.1321 -19.0207 -18.9465 -18.9458
-18.8522 -18.7997 -18.6732 -18.5225 -18.4255 -18.3341 -18.1496 -18.0509
-17.9240 -17.9035 -17.8967 -17.8895 -17.7545 -17.6277 -17.6218 -17.5883
-17.2796 -17.0814 -16.8726 -16.6147 -16.5234 -16.3719 -16.3679 -16.3568
-15.9576 -15.6996 -15.5208 -15.2988 -15.2852 -15.2778 -14.4658 -14.1393
-14.1280 -12.6904 -12.6603 -12.6550 -12.5228 -12.4540 -12.2750 -11.9411
-11.9059 -11.9021 -11.6090 -11.1985 -11.1917 -11.1037 -10.8312 -10.2839
-10.2656 -10.2283 -10.0332 -9.6317 -9.6267 -9.6180 -9.5107 -8.4425
-8.2068 -8.1417 -8.1271 -7.2819 -7.2100
k = 0.1667 0.2887 0.0000 (190025 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.6385 -33.3446 -33.2883 -33.0317
-32.9479 -32.7022 -32.6111 -32.3392 -32.0673 -31.9784 -31.7620 -31.6433
-31.4381 -31.3406 -31.1418 -31.1092 -30.8930 -30.5192 -30.3482 -30.2012
-30.1196 -29.8942 -29.7694 -29.5820 -29.4438 -29.0675 -29.0224 -28.9781
-28.8375 -28.7548 -28.6415 -28.5060 -28.4732 -27.9729 -27.6112 -27.4160
-27.2464 -26.9670 -26.8307 -26.7028 -26.6641 -26.5775 -26.4682 -26.3203
-26.0922 -25.8525 -25.7410 -25.5199 -25.3035 -25.0606 -24.8864 -24.8498
-24.8187 -24.7587 -24.5385 -24.4746 -24.1690 -23.9101 -23.5532 -23.4022
-23.3392 -23.1322 -23.0662 -23.0385 -22.9880 -22.8980 -22.7955 -22.7267
-22.5246 -22.2330 -22.1142 -22.0844 -21.9054 -21.8369 -21.7899 -21.6945
-21.6087 -21.5107 -21.3702 -21.3176 -21.1959 -21.1244 -21.0769 -20.9807
-20.9550 -20.9436 -20.9160 -20.8507 -20.7830 -20.6362 -20.6211 -20.5786
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-11.8726 -11.8209 -11.7533 -11.5133 -11.2317 -11.0586 -10.7441 -10.6345
-10.4094 -10.3169 -10.1884 -9.9604 -9.1968 -9.1348 -8.9781 -8.5521
-8.4785 -8.1533 -8.0375 -7.4740 -7.3173
k = 0.1667 0.4811 0.0000 (190003 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.5748 -33.4585 -33.3376 -33.0282
-32.8144 -32.6061 -32.4937 -32.3868 -32.2471 -32.0721 -31.9510 -31.7617
-31.3370 -31.2048 -31.0075 -30.8293 -30.6736 -30.5987 -30.4690 -30.2837
-30.1660 -29.9940 -29.9106 -29.7370 -29.4842 -29.3729 -29.1202 -28.9286
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-24.4373 -24.3195 -24.2309 -24.2051 -24.0798 -23.8726 -23.7618 -23.6637
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-22.3615 -22.2355 -22.1721 -22.0269 -21.8457 -21.7123 -21.6080 -21.5462
-21.4317 -21.3659 -21.3419 -21.2719 -21.2365 -21.2082 -21.1238 -21.1038
-21.0611 -20.9931 -20.9396 -20.8916 -20.8561 -20.8110 -20.7725 -20.7093
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-15.9751 -15.7887 -15.6090 -15.4331 -15.3006 -15.0823 -14.4531 -14.1371
-14.1300 -12.9102 -12.6691 -12.5770 -12.4936 -12.2724 -12.1958 -12.1530
-11.9408 -11.7030 -11.5983 -11.4422 -11.2076 -10.8693 -10.7704 -10.6060
-10.4044 -10.1029 -9.9324 -9.7481 -9.5680 -9.4910 -9.1293 -8.9097
-8.6588 -7.9021 -7.5588 -7.3970 -7.2049
k = 0.3333 0.5774 0.0000 (189912 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.5151 -33.4992 -33.4056 -32.8739
-32.8706 -32.7402 -32.2448 -32.2389 -32.2273 -32.2182 -32.2149 -31.8739
-30.9925 -30.9795 -30.9709 -30.9610 -30.9304 -30.7012 -30.3588 -30.3273
-30.1612 -29.7802 -29.7786 -29.7739 -29.7046 -29.6810 -29.2382 -28.5884
-28.5576 -28.4899 -28.3871 -28.3591 -28.1397 -27.8272 -27.8061 -27.5951
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-26.0455 -25.9003 -25.8849 -25.8124 -25.6530 -25.5354 -24.8166 -24.1098
-24.0948 -24.0914 -24.0401 -24.0359 -24.0022 -23.9492 -23.9348 -23.9279
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-21.6035 -21.2700 -21.1923 -21.1884 -21.1588 -21.1521 -21.1112 -21.1045
-21.0795 -21.0418 -21.0249 -20.9811 -20.9745 -20.9600 -20.8145 -20.7374
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-18.7374 -18.5773 -18.5501 -18.2549 -18.2104 -18.2076 -18.1910 -18.1836
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-15.8558 -15.7096 -15.6785 -15.4357 -15.2553 -15.2233 -14.4736 -14.1419
-14.1322 -12.7696 -12.7436 -12.6782 -12.2732 -12.2630 -12.2199 -12.2023
-12.2009 -11.8266 -11.1961 -11.1879 -11.1572 -11.1214 -11.1205 -10.6911
-10.1139 -10.0996 -9.9509 -9.3641 -9.3557 -9.3416 -9.2881 -9.2866
-9.2496 -7.6561 -7.1563 -7.1529 -7.0816
k =-0.1667 0.0962 0.0000 (190131 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.6721 -33.2569 -33.1765 -33.1060
-32.9618 -32.8898 -32.7261 -32.1140 -32.0259 -31.7778 -31.7272 -31.5474
-31.4860 -31.4174 -31.3599 -31.1648 -30.9459 -30.8444 -30.5287 -29.8520
-29.7977 -29.7401 -29.6119 -29.4101 -29.3440 -29.2152 -29.1509 -28.9606
-28.9238 -28.8820 -28.7972 -28.6844 -28.6134 -28.0212 -27.3804 -27.3729
-27.2718 -27.1887 -26.9608 -26.6327 -26.4413 -26.3541 -26.2435 -26.1187
-26.0265 -25.8966 -25.6496 -25.4773 -25.4306 -25.2955 -25.2041 -25.1374
-24.8414 -24.7218 -24.6168 -24.4579 -24.2870 -23.9087 -23.6026 -23.4510
-23.0267 -23.0122 -22.9628 -22.8667 -22.8369 -22.7174 -22.5705 -22.5375
-22.4393 -22.3573 -22.3260 -22.2022 -22.0393 -22.0206 -21.9265 -21.8877
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-20.8940 -20.8478 -20.8020 -20.7769 -20.7464 -20.7045 -20.5473 -20.5120
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-20.2149 -20.1795 -20.0429 -19.8750 -19.6992 -19.5683 -19.5083 -19.4419
-19.2729 -19.2355 -19.1391 -19.1348 -18.9750 -18.9426 -18.9290 -18.8732
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-18.3161 -18.1681 -18.0379 -17.7846 -17.7447 -17.6310 -17.0010 -16.9524
-16.9171 -16.8092 -16.5788 -16.5373 -16.4784 -16.4195 -16.3447 -16.2763
-16.2142 -16.1419 -16.1200 -16.1138 -15.1114 -14.4210 -14.2368 -14.1120
-14.0484 -13.5124 -13.2825 -12.1297 -12.0906 -11.9805 -11.9618 -11.8858
-11.8447 -11.7350 -11.6050 -11.4386 -11.3139 -11.1989 -11.0521 -10.9412
-10.8686 -10.4413 -9.7886 -9.4798 -9.4333 -8.8377 -8.7595 -8.5180
-8.3839 -8.3722 -7.9346 -7.8435 -7.3989
k = 0.1667 0.0962 0.0000 (190131 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.6721 -33.2562 -33.1758 -33.1083
-32.9613 -32.8892 -32.7263 -32.1131 -32.0256 -31.7784 -31.7287 -31.5468
-31.4850 -31.4178 -31.3602 -31.1653 -30.9461 -30.8439 -30.5285 -29.8500
-29.7963 -29.7401 -29.6122 -29.4125 -29.3461 -29.2168 -29.1524 -28.9598
-28.9225 -28.8795 -28.7949 -28.6854 -28.6149 -28.0217 -27.3806 -27.3726
-27.2708 -27.1884 -26.9601 -26.6332 -26.4420 -26.3526 -26.2429 -26.1184
-26.0276 -25.8991 -25.6516 -25.4792 -25.4314 -25.2936 -25.2029 -25.1351
-24.8401 -24.7218 -24.6156 -24.4586 -24.2885 -23.9097 -23.6039 -23.4498
-23.0254 -23.0096 -22.9604 -22.8666 -22.8360 -22.7166 -22.5730 -22.5424
-22.4400 -22.3595 -22.3286 -22.2027 -22.0377 -22.0187 -21.9235 -21.8862
-21.8295 -21.6981 -21.3819 -21.2664 -21.2555 -20.9690 -20.9612 -20.9008
-20.8920 -20.8481 -20.8029 -20.7779 -20.7458 -20.7050 -20.5480 -20.5109
-20.5009 -20.4657 -20.4587 -20.3932 -20.3771 -20.3603 -20.2640 -20.2426
-20.2157 -20.1815 -20.0449 -19.8752 -19.7004 -19.5692 -19.5056 -19.4423
-19.2718 -19.2367 -19.1372 -19.1367 -18.9757 -18.9427 -18.9272 -18.8732
-18.8198 -18.7438 -18.7292 -18.6630 -18.6530 -18.5845 -18.5466 -18.4270
-18.3166 -18.1688 -18.0364 -17.7828 -17.7472 -17.6306 -16.9994 -16.9517
-16.9172 -16.8092 -16.5806 -16.5383 -16.4797 -16.4197 -16.3437 -16.2775
-16.2152 -16.1408 -16.1190 -16.1128 -15.1113 -14.4211 -14.2356 -14.1146
-14.0472 -13.5121 -13.2827 -12.1292 -12.0911 -11.9808 -11.9607 -11.8863
-11.8449 -11.7366 -11.6046 -11.4394 -11.3131 -11.1983 -11.0517 -10.9408
-10.8673 -10.4428 -9.7871 -9.4798 -9.4355 -8.8394 -8.7588 -8.5172
-8.3849 -8.3702 -7.9360 -7.8402 -7.4011
k =-0.3333 0.1925 0.0000 (190038 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.6218 -33.4067 -33.2298 -33.1390
-32.8022 -32.7169 -32.5376 -32.3776 -32.2461 -31.9148 -31.7257 -31.6559
-31.5173 -31.3856 -31.1206 -30.9698 -30.6929 -30.5723 -30.3009 -30.2504
-30.1804 -30.0845 -29.8606 -29.4536 -29.4126 -29.2227 -29.0854 -28.9845
-28.7627 -28.6509 -28.5378 -28.4668 -28.4186 -27.9605 -27.6881 -27.4601
-27.1507 -27.0435 -26.8837 -26.7551 -26.5907 -26.5169 -26.4408 -26.3922
-26.2185 -26.0555 -25.6857 -25.3151 -25.2300 -25.1573 -25.0020 -24.8437
-24.6461 -24.5478 -24.5154 -24.3980 -24.3729 -23.7625 -23.5289 -23.4833
-23.3188 -23.2872 -23.2572 -23.1414 -23.0963 -22.8152 -22.6439 -22.6273
-22.5086 -22.4651 -22.1731 -22.0723 -21.8113 -21.7306 -21.6410 -21.5711
-21.5555 -21.4674 -21.4453 -21.3127 -21.2761 -21.1856 -21.1022 -21.0585
-21.0156 -20.8413 -20.8167 -20.8033 -20.7583 -20.7557 -20.7056 -20.6601
-20.6092 -20.5497 -20.4472 -20.3438 -20.3271 -20.3067 -20.2528 -20.0873
-20.0226 -20.0153 -19.8570 -19.8458 -19.8130 -19.6804 -19.6011 -19.4686
-19.3480 -19.3070 -19.2009 -19.1944 -19.1551 -19.0115 -18.9416 -18.9259
-18.8428 -18.7583 -18.7350 -18.5521 -18.5482 -18.3951 -18.3478 -18.2384
-18.1331 -17.9352 -17.9084 -17.8281 -17.7442 -17.5025 -17.4618 -17.3507
-17.2760 -17.0282 -16.6499 -16.6046 -16.5176 -16.4198 -16.3686 -16.3101
-16.0308 -15.8234 -15.7483 -15.7102 -15.1831 -14.8471 -14.3911 -14.1269
-14.1231 -13.0895 -12.9437 -12.3295 -12.2677 -12.2509 -12.1504 -12.0452
-11.9164 -11.7676 -11.6904 -11.4570 -11.2292 -11.0381 -10.6534 -10.5717
-10.4126 -10.2557 -10.1154 -9.8633 -9.7274 -9.0404 -8.9931 -8.5577
-8.4460 -8.0651 -7.9694 -7.7254 -7.2660
k = 0.3333 0.1925 0.0000 (190038 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.6220 -33.4057 -33.2292 -33.1409
-32.8016 -32.7171 -32.5380 -32.3768 -32.2451 -31.9137 -31.7263 -31.6577
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k = 0.5000-0.2887 0.0000 (190074 PWs) bands (ev):
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-8.2114 -8.1405 -8.1255 -7.2896 -7.2107
k =-0.5000-0.2887 0.0000 (190074 PWs) bands (ev):
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k =-0.1667 0.2887 0.0000 (190025 PWs) bands (ev):
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-32.9461 -32.7039 -32.6100 -32.3408 -32.0674 -31.9770 -31.7631 -31.6423
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-8.4807 -8.1522 -8.0404 -7.4716 -7.3184
k = 0.3333-0.0000 0.0000 (190025 PWs) bands (ev):
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-32.9455 -32.7045 -32.6098 -32.3411 -32.0673 -31.9768 -31.7633 -31.6422
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-8.4822 -8.1514 -8.0425 -7.4697 -7.3184
k =-0.1667 0.4811 0.0000 (190003 PWs) bands (ev):
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-32.8132 -32.6063 -32.4954 -32.3870 -32.2455 -32.0728 -31.9508 -31.7615
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-8.6604 -7.9027 -7.5575 -7.3991 -7.2049
k =-0.3333 0.3849 0.0000 (190003 PWs) bands (ev):
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-32.8137 -32.6066 -32.4946 -32.3867 -32.2482 -32.0739 -31.9488 -31.7612
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-8.6586 -7.9009 -7.5593 -7.4022 -7.2054
k = 0.5000 0.0962 0.0000 (190003 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.5743 -33.4598 -33.3369 -33.0282
-32.8129 -32.6064 -32.4958 -32.3870 -32.2457 -32.0733 -31.9502 -31.7614
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-8.6607 -7.9022 -7.5571 -7.4019 -7.2054
k =-0.3333-0.3849 0.0000 (190003 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.5746 -33.4589 -33.3374 -33.0279
-32.8145 -32.6062 -32.4935 -32.3868 -32.2477 -32.0725 -31.9504 -31.7617
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-24.4374 -24.3200 -24.2312 -24.2047 -24.0798 -23.8731 -23.7620 -23.6640
-23.6117 -23.5801 -23.4271 -23.3013 -23.1488 -22.8734 -22.6671 -22.4632
-22.3616 -22.2354 -22.1716 -22.0263 -21.8462 -21.7135 -21.6064 -21.5469
-21.4317 -21.3665 -21.3418 -21.2725 -21.2373 -21.2078 -21.1230 -21.1043
-21.0621 -20.9923 -20.9402 -20.8916 -20.8564 -20.8104 -20.7733 -20.7075
-20.6245 -20.5838 -20.4366 -20.3562 -20.2333 -20.1455 -20.0958 -20.0089
-19.9784 -19.9370 -19.8641 -19.7851 -19.7560 -19.6973 -19.5973 -19.5743
-19.4931 -19.4272 -19.3781 -19.3003 -19.2198 -19.0625 -18.9397 -18.8931
-18.8466 -18.6505 -18.5811 -18.5207 -18.3912 -18.2965 -18.2250 -18.1657
-18.0624 -17.9826 -17.9171 -17.8748 -17.7858 -17.6401 -17.4754 -17.3694
-17.2116 -17.1152 -16.9509 -16.7776 -16.6603 -16.4340 -16.1499 -16.1276
-15.9758 -15.7892 -15.6090 -15.4332 -15.3004 -15.0823 -14.4533 -14.1366
-14.1302 -12.9102 -12.6689 -12.5770 -12.4935 -12.2737 -12.1961 -12.1522
-11.9399 -11.7028 -11.5978 -11.4429 -11.2082 -10.8693 -10.7712 -10.6058
-10.4038 -10.1033 -9.9309 -9.7485 -9.5690 -9.4900 -9.1300 -8.9100
-8.6577 -7.9010 -7.5597 -7.3983 -7.2053
k = 0.5000-0.0962 0.0000 (190003 PWs) bands (ev):
-121.3945 -81.7868 -81.6689 -81.6585 -33.5739 -33.4608 -33.3365 -33.0274
-32.8134 -32.6067 -32.4952 -32.3866 -32.2478 -32.0740 -31.9488 -31.7612
-31.3349 -31.2038 -31.0077 -30.8286 -30.6746 -30.6015 -30.4706 -30.2837
-30.1672 -29.9947 -29.9087 -29.7366 -29.4855 -29.3707 -29.1188 -28.9262
-28.6217 -28.5319 -28.4400 -28.2855 -28.1027 -28.0577 -27.8156 -27.5329
-27.2311 -27.1215 -26.9971 -26.7895 -26.6600 -26.5782 -26.4257 -26.2717
-26.1641 -25.8922 -25.7422 -25.6039 -25.4496 -25.3389 -24.8341 -24.5786
-24.4380 -24.3192 -24.2319 -24.2063 -24.0819 -23.8761 -23.7623 -23.6626
-23.6138 -23.5800 -23.4260 -23.3029 -23.1468 -22.8724 -22.6680 -22.4625
-22.3601 -22.2321 -22.1704 -22.0260 -21.8456 -21.7107 -21.6055 -21.5470
-21.4331 -21.3676 -21.3468 -21.2727 -21.2382 -21.2087 -21.1242 -21.1070
-21.0612 -20.9948 -20.9417 -20.8888 -20.8544 -20.8082 -20.7737 -20.7072
-20.6246 -20.5815 -20.4360 -20.3558 -20.2365 -20.1425 -20.0981 -20.0097
-19.9786 -19.9372 -19.8650 -19.7836 -19.7547 -19.6978 -19.5964 -19.5725
-19.4936 -19.4267 -19.3797 -19.3001 -19.2201 -19.0630 -18.9404 -18.8922
-18.8452 -18.6506 -18.5795 -18.5219 -18.3923 -18.2987 -18.2238 -18.1654
-18.0634 -17.9831 -17.9135 -17.8755 -17.7872 -17.6410 -17.4758 -17.3702
-17.2113 -17.1143 -16.9505 -16.7781 -16.6596 -16.4335 -16.1478 -16.1267
-15.9756 -15.7900 -15.6092 -15.4347 -15.3017 -15.0823 -14.4521 -14.1391
-14.1284 -12.9108 -12.6682 -12.5770 -12.4928 -12.2723 -12.1955 -12.1529
-11.9394 -11.7037 -11.5987 -11.4432 -11.2084 -10.8686 -10.7708 -10.6080
-10.4040 -10.1056 -9.9303 -9.7463 -9.5679 -9.4874 -9.1316 -8.9078
-8.6600 -7.9016 -7.5580 -7.4037 -7.2056
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 (190043 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.5640 -32.9583 -32.9563 -32.9534
-32.9500 -32.9436 -32.6342 -31.6812 -31.6802 -31.6783 -31.6270 -31.6257
-31.4075 -31.0466 -31.0454 -31.0437 -30.9769 -30.9751 -30.4567 -29.2343
-29.2178 -29.2163 -29.2052 -29.2040 -29.1983 -29.1911 -29.1885 -29.1882
-29.0315 -29.0287 -28.6031 -28.3678 -28.3653 -27.7767 -27.2684 -27.2676
-27.1453 -26.7588 -26.6470 -26.6457 -26.2412 -25.5854 -25.5830 -25.5653
-25.5478 -25.5405 -25.5379 -25.5338 -25.5217 -25.5209 -25.2461 -25.2427
-24.5862 -24.5853 -24.2844 -23.8077 -23.8039 -23.7953 -23.5897 -23.5893
-22.8644 -22.3107 -22.2252 -22.2228 -22.2079 -22.2044 -22.2018 -22.1924
-22.1910 -22.1893 -22.1032 -22.0783 -22.0763 -21.9682 -21.9676 -21.9081
-21.5421 -21.5374 -21.2088 -20.7018 -20.6940 -20.6524 -20.6507 -20.6024
-20.6003 -20.5862 -20.4791 -20.4771 -20.4490 -20.4462 -20.4423 -20.3765
-20.3041 -20.3036 -20.0258 -20.0171 -20.0132 -20.0082 -19.9302 -19.8049
-19.7999 -19.5938 -19.5914 -19.4950 -19.2790 -19.2706 -18.9989 -18.9960
-18.9767 -18.8966 -18.8912 -18.8550 -18.5402 -18.5401 -18.4153 -18.3429
-18.3414 -18.3231 -18.2749 -18.2456 -18.2433 -18.2416 -18.2358 -18.1784
-18.1710 -17.5276 -17.5268 -17.2508 -17.2491 -17.0664 -16.3479 -16.3339
-16.3329 -16.3162 -16.3152 -16.3140 -16.3110 -16.3049 -16.3041 -16.1876
-16.1859 -16.0992 -15.9528 -15.9511 -14.5878 -13.7511 -13.6385 -13.6374
-13.1497 -13.0469 -13.0260 -11.8869 -11.8851 -11.7787 -11.2506 -11.1992
-11.1985 -11.1634 -11.1627 -11.1508 -11.1478 -11.1466 -11.1384 -11.0231
-11.0136 -10.1697 -8.8436 -8.8184 -8.8166 -8.7351 -8.7319 -8.7283
-7.7741 -7.4519 -7.4403 -7.4084 -7.3102
k = 0.0000 0.1925 0.0000 (190131 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.5470 -33.1284 -33.0443 -32.9723
-32.8285 -32.7598 -32.5631 -31.9720 -31.8753 -31.6273 -31.5817 -31.3916
-31.3367 -31.2608 -31.2022 -31.0038 -30.7831 -30.6839 -30.3385 -29.6827
-29.6309 -29.5682 -29.4253 -29.2396 -29.1738 -29.0359 -28.9634 -28.7710
-28.7492 -28.7037 -28.6123 -28.4921 -28.4248 -27.7651 -27.1858 -27.1816
-27.0630 -26.9809 -26.7349 -26.4169 -26.2100 -26.1462 -26.0239 -25.9035
-25.8155 -25.6740 -25.4085 -25.2585 -25.2068 -25.0448 -24.9633 -24.9107
-24.6091 -24.4913 -24.3702 -24.2044 -24.0348 -23.6450 -23.3399 -23.1868
-22.7460 -22.7398 -22.6921 -22.5973 -22.5669 -22.4528 -22.2971 -22.2674
-22.1620 -22.0806 -22.0567 -21.8988 -21.7583 -21.7379 -21.6176 -21.5962
-21.4775 -21.3845 -21.1890 -20.9732 -20.9255 -20.6823 -20.6472 -20.6406
-20.5873 -20.5578 -20.5540 -20.4848 -20.4675 -20.3686 -20.3183 -20.2339
-20.2056 -20.1826 -20.1421 -20.1299 -20.0350 -20.0298 -19.9467 -19.9117
-19.8342 -19.6576 -19.5487 -19.4033 -19.3201 -19.2136 -19.1907 -19.0444
-18.9263 -18.8832 -18.7194 -18.7149 -18.5977 -18.5834 -18.5161 -18.5063
-18.4539 -18.4422 -18.3006 -18.2925 -18.1831 -18.1290 -18.0279 -17.9842
-17.8298 -17.5272 -17.5255 -17.3174 -17.2773 -17.0843 -16.7781 -16.7286
-16.6688 -16.5129 -16.3387 -16.3141 -16.2295 -16.1685 -16.0948 -16.0173
-15.9354 -15.8988 -15.8384 -15.8335 -14.6431 -14.1346 -13.7501 -13.2801
-13.0842 -13.0097 -12.9408 -11.8601 -11.8285 -11.7260 -11.6868 -11.6004
-11.5579 -11.4276 -11.3088 -11.1433 -11.0044 -10.8754 -10.7310 -10.6454
-10.5752 -10.0876 -9.4719 -9.1540 -9.0978 -8.4869 -8.4142 -8.1648
-8.0220 -8.0161 -7.5868 -7.4714 -7.3110
k = 0.0000 0.3849 0.0000 (190038 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4973 -33.2775 -33.0984 -33.0028
-32.6672 -32.5790 -32.3863 -32.2380 -32.0963 -31.7608 -31.5756 -31.5137
-31.3605 -31.2179 -30.9666 -30.8091 -30.5280 -30.4025 -30.1382 -30.0753
-30.0121 -29.9145 -29.6751 -29.2818 -29.2367 -29.0425 -28.9067 -28.8045
-28.5756 -28.4554 -28.3452 -28.2812 -28.2319 -27.7283 -27.4866 -27.2322
-26.9500 -26.8336 -26.6849 -26.5418 -26.3839 -26.3131 -26.2156 -26.1719
-25.9973 -25.8288 -25.4501 -25.0790 -25.0056 -24.9241 -24.7528 -24.6055
-24.4059 -24.3035 -24.2785 -24.1499 -24.1251 -23.4828 -23.2721 -23.2295
-23.0567 -23.0256 -22.9954 -22.8827 -22.8127 -22.5363 -22.3763 -22.3618
-22.2185 -22.1759 -21.8985 -21.7761 -21.5003 -21.4222 -21.3495 -21.2732
-21.2571 -21.1594 -21.1432 -21.1158 -20.9489 -20.8883 -20.8502 -20.7771
-20.6775 -20.6370 -20.5755 -20.5084 -20.4386 -20.4092 -20.3593 -20.3420
-20.3041 -20.1758 -20.1300 -20.0700 -20.0581 -19.9270 -19.8955 -19.8339
-19.6422 -19.5934 -19.5908 -19.4811 -19.4212 -19.2773 -19.1270 -19.1149
-18.9806 -18.9109 -18.8582 -18.7829 -18.7607 -18.6426 -18.5905 -18.4860
-18.3804 -18.2496 -18.1721 -18.1356 -18.0839 -17.9530 -17.7962 -17.7349
-17.6307 -17.5260 -17.5021 -17.3711 -17.3591 -17.2255 -17.1903 -17.0672
-16.9981 -16.6926 -16.3696 -16.3630 -16.2807 -16.1763 -16.1424 -16.0273
-15.6999 -15.5762 -15.4961 -15.4450 -14.8141 -14.5737 -13.8730 -13.0984
-13.0829 -12.7791 -12.6332 -12.0617 -11.9893 -11.9639 -11.8482 -11.7712
-11.6584 -11.4750 -11.4041 -11.1670 -10.9130 -10.7163 -10.3399 -10.2725
-10.1032 -9.9480 -9.7687 -9.5414 -9.3955 -8.6728 -8.6570 -8.2006
-8.0904 -7.7175 -7.6030 -7.3693 -7.2451
k = 0.0000-0.5774 0.0000 (190074 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4402 -33.3681 -33.1164 -33.0152
-32.4801 -32.4601 -32.4545 -32.3091 -32.1303 -31.9883 -31.5093 -31.5050
-31.4610 -31.2405 -30.5793 -30.5583 -30.5006 -30.4298 -30.2671 -30.2148
-30.2037 -29.9275 -29.5900 -29.5243 -29.2967 -29.1406 -28.7998 -28.7791
-28.6860 -28.4405 -27.9728 -27.9543 -27.9312 -27.9039 -27.8322 -27.2871
-26.9684 -26.8053 -26.7083 -26.6133 -26.5742 -26.3900 -26.0898 -26.0569
-25.9263 -25.9202 -25.7321 -25.2539 -24.7997 -24.7555 -24.7110 -24.6902
-24.4985 -24.0877 -23.8158 -23.7691 -23.7614 -23.7080 -23.6526 -23.6081
-23.4107 -23.1035 -23.0868 -22.8588 -22.6881 -22.5847 -22.5780 -22.4107
-22.2249 -21.9008 -21.6968 -21.6520 -21.6431 -21.4876 -21.4240 -21.1773
-21.0662 -21.0448 -21.0301 -21.0126 -20.9687 -20.9161 -20.7968 -20.7514
-20.7153 -20.7045 -20.6884 -20.6463 -20.5823 -20.5241 -20.4456 -20.4078
-20.2846 -20.1829 -20.1317 -19.9619 -19.9458 -19.9051 -19.8413 -19.8043
-19.7558 -19.5299 -19.4873 -19.4299 -19.3663 -19.2497 -19.2072 -19.1772
-19.0865 -19.0162 -18.9627 -18.7756 -18.7555 -18.7478 -18.6591 -18.3928
-18.3521 -18.2350 -18.0168 -17.9345 -17.8302 -17.7523 -17.7213 -17.6951
-17.6815 -17.5651 -17.5196 -17.4953 -17.4739 -17.4116 -17.2706 -17.1749
-16.9648 -16.8324 -16.5135 -16.3717 -16.2897 -16.1482 -16.1458 -16.0473
-15.6091 -15.4534 -15.2539 -15.0512 -14.9997 -14.9772 -13.9093 -13.1023
-13.0738 -12.4314 -12.3600 -12.3204 -12.2407 -12.1983 -11.9522 -11.6847
-11.6569 -11.5950 -11.3270 -10.8905 -10.8811 -10.8027 -10.5300 -9.9855
-9.9485 -9.8951 -9.7205 -9.3148 -9.2907 -9.2671 -9.1443 -8.0682
-7.8213 -7.8076 -7.7871 -7.2154 -7.1249
k = 0.1667 0.2887 0.0000 (190025 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.5135 -33.2205 -33.1513 -32.8960
-32.8123 -32.5723 -32.4523 -32.1971 -31.9187 -31.8345 -31.6140 -31.4774
-31.2828 -31.1919 -30.9836 -30.9477 -30.7254 -30.3574 -30.1626 -30.0457
-29.9434 -29.7217 -29.6015 -29.4003 -29.2653 -28.8840 -28.8389 -28.7976
-28.6571 -28.5639 -28.4558 -28.3069 -28.2948 -27.7317 -27.4082 -27.2151
-27.0244 -26.7672 -26.6263 -26.4976 -26.4566 -26.3504 -26.2611 -26.0863
-25.8718 -25.6243 -25.5221 -25.2753 -25.0698 -24.8270 -24.6316 -24.6266
-24.5841 -24.5147 -24.2977 -24.2367 -23.9124 -23.6475 -23.2755 -23.1512
-23.0760 -22.8731 -22.7997 -22.7791 -22.7180 -22.6244 -22.5202 -22.4460
-22.2417 -21.9234 -21.8327 -21.8038 -21.6180 -21.5467 -21.4936 -21.3541
-21.3191 -21.1954 -21.1505 -21.0398 -20.8860 -20.8173 -20.7778 -20.7585
-20.7318 -20.6490 -20.5825 -20.4816 -20.4592 -20.3972 -20.3470 -20.3078
-20.2388 -20.2062 -20.1394 -20.0543 -20.0088 -19.9986 -19.8516 -19.7853
-19.7040 -19.6688 -19.6034 -19.4962 -19.3906 -19.2418 -19.2273 -19.0726
-18.9826 -18.8880 -18.7990 -18.7551 -18.7186 -18.5813 -18.5135 -18.5050
-18.4431 -18.2462 -18.2117 -18.1869 -18.1501 -18.0593 -17.9799 -17.6890
-17.6325 -17.5065 -17.4856 -17.4383 -17.3242 -17.1862 -17.1162 -16.9593
-16.7769 -16.6878 -16.5847 -16.4095 -16.2227 -16.1094 -15.9565 -15.9035
-15.8883 -15.7917 -15.5798 -15.4900 -14.7635 -14.4472 -13.8471 -13.1100
-13.0899 -12.8888 -12.7053 -12.0014 -11.9688 -11.8834 -11.7697 -11.6882
-11.5896 -11.5385 -11.4238 -11.2269 -10.9277 -10.7555 -10.4183 -10.3238
-10.1191 -9.9629 -9.8863 -9.6272 -8.8526 -8.7955 -8.6244 -8.2013
-8.1229 -7.7805 -7.6879 -7.2935 -7.0870
k = 0.1667 0.4811 0.0000 (190003 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4508 -33.3321 -33.2019 -32.8917
-32.6771 -32.4654 -32.3582 -32.2373 -32.1021 -31.9194 -31.8117 -31.5911
-31.1899 -31.0347 -30.8546 -30.6650 -30.5060 -30.4452 -30.3000 -30.1128
-29.9996 -29.8163 -29.7383 -29.5602 -29.3031 -29.1969 -28.9322 -28.7437
-28.4353 -28.3521 -28.2399 -28.0858 -27.9140 -27.8614 -27.5956 -27.2988
-27.0248 -26.9227 -26.7944 -26.5798 -26.4567 -26.3586 -26.2057 -26.0540
-25.9465 -25.6641 -25.5181 -25.3755 -25.2060 -25.1094 -24.5647 -24.3444
-24.1930 -24.0848 -23.9870 -23.9480 -23.8406 -23.6287 -23.4949 -23.4161
-23.3624 -23.3225 -23.1382 -23.0363 -22.8838 -22.6023 -22.3753 -22.1854
-22.0752 -21.9526 -21.8848 -21.7311 -21.5454 -21.4203 -21.3009 -21.2354
-21.1362 -21.0814 -21.0501 -21.0118 -20.9539 -20.9235 -20.9121 -20.8041
-20.7665 -20.7439 -20.6289 -20.5802 -20.5429 -20.4940 -20.4391 -20.4080
-20.3111 -20.1728 -20.1182 -20.0127 -19.9192 -19.8362 -19.7867 -19.7125
-19.6581 -19.5872 -19.5097 -19.4506 -19.3690 -19.3379 -19.3082 -19.1864
-19.1397 -19.0549 -18.9517 -18.8800 -18.7737 -18.5505 -18.4443 -18.4074
-18.3045 -18.2169 -18.0942 -17.9771 -17.9341 -17.8700 -17.7665 -17.7017
-17.6816 -17.5986 -17.5697 -17.4446 -17.3808 -17.3095 -17.1889 -17.0889
-16.9434 -16.8232 -16.6898 -16.4972 -16.4008 -16.1376 -15.9190 -15.8744
-15.6634 -15.5251 -15.3351 -15.1673 -15.0154 -14.7875 -13.9040 -13.1020
-13.0811 -12.6069 -12.3881 -12.2794 -12.2132 -11.9934 -11.9093 -11.8570
-11.6670 -11.4117 -11.3070 -11.1550 -10.9149 -10.5688 -10.4703 -10.2855
-10.0859 -9.7790 -9.6149 -9.4018 -9.2380 -9.1413 -8.7832 -8.5529
-8.3174 -7.5317 -7.2381 -7.1899 -7.0540
k = 0.3333 0.5774 0.0000 (189912 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.3902 -33.3789 -33.2643 -32.7369
-32.7337 -32.6007 -32.0994 -32.0968 -32.0937 -32.0742 -32.0627 -31.6985
-30.8286 -30.8261 -30.8251 -30.7944 -30.7654 -30.5362 -30.1820 -30.1651
-29.9945 -29.6119 -29.6073 -29.6031 -29.5159 -29.5059 -29.0414 -28.3880
-28.3785 -28.3175 -28.2036 -28.1530 -27.9340 -27.6449 -27.5885 -27.3613
-27.1163 -27.0718 -26.9104 -26.6179 -26.6019 -26.3174 -25.8511 -25.8381
-25.8337 -25.6868 -25.6420 -25.5973 -25.4322 -25.2655 -24.5487 -23.8552
-23.8548 -23.8348 -23.8081 -23.7813 -23.7658 -23.7105 -23.6950 -23.6834
-23.6052 -23.4435 -23.4384 -23.1745 -23.1410 -22.4471 -22.2937 -22.1448
-22.1028 -21.6858 -21.6338 -21.6087 -21.5659 -21.5364 -21.5122 -21.3337
-21.2970 -20.9713 -20.9659 -20.9619 -20.9233 -20.8658 -20.8409 -20.8301
-20.7732 -20.7287 -20.7191 -20.6788 -20.6751 -20.6581 -20.3877 -20.2936
-20.2190 -20.2137 -20.1602 -20.0905 -19.9275 -19.7647 -19.5654 -19.5601
-19.5354 -19.5149 -19.4715 -19.4574 -19.4536 -19.4377 -19.4206 -19.3286
-19.3001 -19.0723 -19.0013 -18.9870 -18.7074 -18.6228 -18.3446 -18.2692
-18.0668 -18.0222 -18.0145 -18.0135 -17.9873 -17.9859 -17.8654 -17.7907
-17.7158 -17.6851 -17.5049 -17.4413 -17.3802 -17.2961 -17.1733 -17.0377
-16.8029 -16.7939 -16.7928 -16.7286 -16.6237 -16.1326 -15.7686 -15.7225
-15.6094 -15.4399 -15.3760 -15.1864 -14.9904 -14.9194 -13.9122 -13.1072
-13.0838 -12.4796 -12.4242 -12.4222 -12.0003 -11.9884 -11.9734 -11.9136
-11.8241 -11.5466 -10.9261 -10.9189 -10.8752 -10.8169 -10.8004 -10.3800
-9.7840 -9.7480 -9.6350 -9.0183 -9.0073 -9.0050 -8.9571 -8.9446
-8.9077 -7.3185 -7.1500 -7.1433 -6.8435
k =-0.1667 0.0962 0.0000 (190131 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.5469 -33.1296 -33.0449 -32.9691
-32.8291 -32.7609 -32.5627 -31.9730 -31.8760 -31.6263 -31.5797 -31.3925
-31.3380 -31.2602 -31.2021 -31.0028 -30.7832 -30.6846 -30.3386 -29.6853
-29.6328 -29.5684 -29.4247 -29.2366 -29.1709 -29.0340 -28.9611 -28.7722
-28.7510 -28.7072 -28.6152 -28.4906 -28.4229 -27.7645 -27.1861 -27.1815
-27.0642 -26.9811 -26.7357 -26.4165 -26.2091 -26.1482 -26.0243 -25.9042
-25.8143 -25.6711 -25.4050 -25.2561 -25.2055 -25.0477 -24.9645 -24.9137
-24.6103 -24.4919 -24.3720 -24.2030 -24.0334 -23.6434 -23.3388 -23.1880
-22.7495 -22.7417 -22.6953 -22.5978 -22.5681 -22.4541 -22.2928 -22.2614
-22.1616 -22.0775 -22.0524 -21.8986 -21.7607 -21.7403 -21.6217 -21.5979
-21.4747 -21.3837 -21.1891 -20.9731 -20.9243 -20.6829 -20.6498 -20.6429
-20.5849 -20.5590 -20.5536 -20.4853 -20.4648 -20.3659 -20.3188 -20.2368
-20.2021 -20.1839 -20.1432 -20.1336 -20.0334 -20.0325 -19.9475 -19.9124
-19.8304 -19.6571 -19.5479 -19.4001 -19.3213 -19.2111 -19.1950 -19.0429
-18.9250 -18.8816 -18.7215 -18.7150 -18.5990 -18.5889 -18.5135 -18.5043
-18.4532 -18.4443 -18.3019 -18.2894 -18.1836 -18.1286 -18.0261 -17.9866
-17.8298 -17.5271 -17.5256 -17.3179 -17.2762 -17.0845 -16.7796 -16.7293
-16.6679 -16.5130 -16.3373 -16.3127 -16.2285 -16.1682 -16.0964 -16.0165
-15.9349 -15.9007 -15.8389 -15.8334 -14.6432 -14.1348 -13.7497 -13.2818
-13.0718 -13.0261 -12.9354 -11.8603 -11.8280 -11.7261 -11.6882 -11.5998
-11.5582 -11.4241 -11.3099 -11.1410 -11.0059 -10.8749 -10.7332 -10.6459
-10.5774 -10.0849 -9.4744 -9.1548 -9.0935 -8.4833 -8.4157 -8.1672
-8.0248 -8.0147 -7.5845 -7.4761 -7.3110
k = 0.1667 0.0962 0.0000 (190131 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.5470 -33.1288 -33.0442 -32.9716
-32.8284 -32.7604 -32.5630 -31.9720 -31.8757 -31.6269 -31.5814 -31.3918
-31.3368 -31.2608 -31.2021 -31.0037 -30.7830 -30.6842 -30.3386 -29.6831
-29.6314 -29.5683 -29.4251 -29.2390 -29.1731 -29.0355 -28.9632 -28.7710
-28.7497 -28.7044 -28.6132 -28.4919 -28.4240 -27.7653 -27.1863 -27.1812
-27.0629 -26.9809 -26.7349 -26.4168 -26.2099 -26.1465 -26.0241 -25.9037
-25.8153 -25.6735 -25.4076 -25.2580 -25.2068 -25.0452 -24.9635 -24.9111
-24.6092 -24.4919 -24.3706 -24.2039 -24.0346 -23.6447 -23.3397 -23.1868
-22.7469 -22.7402 -22.6928 -22.5976 -22.5671 -22.4530 -22.2958 -22.2665
-22.1622 -22.0802 -22.0552 -21.8987 -21.7589 -21.7384 -21.6187 -21.5964
-21.4770 -21.3842 -21.1889 -20.9730 -20.9252 -20.6827 -20.6484 -20.6409
-20.5858 -20.5575 -20.5536 -20.4862 -20.4672 -20.3682 -20.3178 -20.2341
-20.2050 -20.1828 -20.1425 -20.1308 -20.0351 -20.0309 -19.9465 -19.9121
-19.8327 -19.6579 -19.5471 -19.4048 -19.3204 -19.2120 -19.1890 -19.0468
-18.9262 -18.8828 -18.7190 -18.7145 -18.5988 -18.5846 -18.5159 -18.5037
-18.4540 -18.4438 -18.3008 -18.2928 -18.1833 -18.1284 -18.0278 -17.9854
-17.8285 -17.5272 -17.5260 -17.3177 -17.2771 -17.0842 -16.7780 -16.7287
-16.6681 -16.5128 -16.3397 -16.3137 -16.2297 -16.1685 -16.0951 -16.0166
-15.9352 -15.8990 -15.8396 -15.8325 -14.6433 -14.1345 -13.7500 -13.2801
-13.0833 -13.0133 -12.9382 -11.8589 -11.8286 -11.7264 -11.6871 -11.6014
-11.5583 -11.4270 -11.3087 -11.1424 -11.0043 -10.8748 -10.7318 -10.6456
-10.5758 -10.0870 -9.4733 -9.1543 -9.0960 -8.4853 -8.4144 -8.1659
-8.0229 -8.0165 -7.5862 -7.4715 -7.3111
k =-0.3333 0.1925 0.0000 (190038 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4969 -33.2790 -33.0989 -33.0001
-32.6678 -32.5792 -32.3855 -32.2390 -32.0980 -31.7623 -31.5745 -31.5113
-31.3603 -31.2148 -30.9683 -30.8104 -30.5279 -30.4014 -30.1405 -30.0764
-30.0135 -29.9148 -29.6762 -29.2790 -29.2350 -29.0437 -28.9043 -28.8023
-28.5740 -28.4520 -28.3464 -28.2828 -28.2366 -27.7290 -27.4878 -27.2332
-26.9503 -26.8336 -26.6858 -26.5437 -26.3851 -26.3135 -26.2135 -26.1714
-25.9943 -25.8261 -25.4484 -25.0802 -25.0028 -24.9227 -24.7558 -24.6052
-24.4045 -24.3046 -24.2815 -24.1486 -24.1273 -23.4834 -23.2752 -23.2325
-23.0568 -23.0266 -22.9964 -22.8829 -22.8112 -22.5369 -22.3719 -22.3571
-22.2203 -22.1742 -21.8955 -21.7717 -21.4990 -21.4240 -21.3518 -21.2721
-21.2571 -21.1622 -21.1450 -21.1150 -20.9483 -20.8924 -20.8513 -20.7814
-20.6791 -20.6372 -20.5748 -20.5020 -20.4394 -20.4124 -20.3611 -20.3410
-20.2978 -20.1735 -20.1298 -20.0685 -20.0595 -19.9303 -19.8953 -19.8369
-19.6421 -19.5938 -19.5923 -19.4805 -19.4190 -19.2756 -19.1262 -19.1163
-18.9754 -18.9038 -18.8616 -18.7827 -18.7653 -18.6402 -18.5946 -18.4881
-18.3788 -18.2514 -18.1737 -18.1355 -18.0836 -17.9525 -17.7948 -17.7370
-17.6315 -17.5245 -17.5007 -17.3715 -17.3601 -17.2257 -17.1907 -17.0681
-16.9963 -16.6933 -16.3713 -16.3618 -16.2806 -16.1748 -16.1409 -16.0265
-15.6982 -15.5790 -15.4972 -15.4449 -14.8142 -14.5739 -13.8736 -13.1042
-13.0750 -12.7826 -12.6313 -12.0623 -11.9894 -11.9647 -11.8430 -11.7716
-11.6578 -11.4766 -11.4040 -11.1654 -10.9147 -10.7200 -10.3411 -10.2716
-10.1046 -9.9505 -9.7628 -9.5425 -9.3929 -8.6707 -8.6599 -8.1950
-8.0925 -7.7162 -7.6064 -7.3733 -7.2462
k = 0.3333 0.1925 0.0000 (190038 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4972 -33.2780 -33.0983 -33.0023
-32.6671 -32.5794 -32.3862 -32.2380 -32.0969 -31.7612 -31.5752 -31.5131
-31.3604 -31.2176 -30.9667 -30.8094 -30.5279 -30.4025 -30.1385 -30.0759
-30.0122 -29.9145 -29.6751 -29.2812 -29.2365 -29.0426 -28.9062 -28.8040
-28.5750 -28.4551 -28.3452 -28.2821 -28.2328 -27.7286 -27.4869 -27.2323
-26.9502 -26.8329 -26.6849 -26.5425 -26.3840 -26.3130 -26.2156 -26.1720
-25.9970 -25.8283 -25.4494 -25.0791 -25.0050 -24.9241 -24.7534 -24.6055
-24.4055 -24.3039 -24.2790 -24.1490 -24.1258 -23.4831 -23.2731 -23.2300
-23.0564 -23.0259 -22.9958 -22.8828 -22.8120 -22.5368 -22.3757 -22.3602
-22.2191 -22.1756 -21.8975 -21.7752 -21.4999 -21.4228 -21.3498 -21.2731
-21.2562 -21.1605 -21.1435 -21.1158 -20.9486 -20.8897 -20.8504 -20.7780
-20.6780 -20.6363 -20.5757 -20.5065 -20.4389 -20.4099 -20.3600 -20.3416
-20.3024 -20.1751 -20.1295 -20.0703 -20.0586 -19.9284 -19.8952 -19.8358
-19.6413 -19.5937 -19.5907 -19.4814 -19.4201 -19.2779 -19.1272 -19.1127
-18.9783 -18.9114 -18.8585 -18.7815 -18.7625 -18.6426 -18.5927 -18.4854
-18.3810 -18.2498 -18.1729 -18.1352 -18.0838 -17.9523 -17.7961 -17.7364
-17.6307 -17.5253 -17.5012 -17.3715 -17.3602 -17.2249 -17.1901 -17.0674
-16.9967 -16.6927 -16.3702 -16.3639 -16.2805 -16.1766 -16.1420 -16.0263
-15.7000 -15.5764 -15.4966 -15.4446 -14.8144 -14.5736 -13.8730 -13.1001
-13.0809 -12.7803 -12.6318 -12.0616 -11.9900 -11.9642 -11.8478 -11.7710
-11.6580 -11.4745 -11.4046 -11.1667 -10.9132 -10.7170 -10.3404 -10.2719
-10.1043 -9.9487 -9.7673 -9.5419 -9.3942 -8.6727 -8.6579 -8.1985
-8.0906 -7.7172 -7.6031 -7.3712 -7.2458
k = 0.5000-0.2887 0.0000 (190074 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4380 -33.3714 -33.1169 -33.0126
-32.4797 -32.4621 -32.4528 -32.3103 -32.1301 -31.9918 -31.5067 -31.5023
-31.4624 -31.2375 -30.5811 -30.5603 -30.5010 -30.4320 -30.2663 -30.2128
-30.2049 -29.9286 -29.5914 -29.5272 -29.2940 -29.1388 -28.7960 -28.7764
-28.6858 -28.4357 -27.9788 -27.9582 -27.9305 -27.9072 -27.8306 -27.2910
-26.9680 -26.8046 -26.7067 -26.6124 -26.5770 -26.3899 -26.0884 -26.0532
-25.9237 -25.9218 -25.7336 -25.2528 -24.7962 -24.7523 -24.7108 -24.6888
-24.5015 -24.0868 -23.8173 -23.7719 -23.7639 -23.7118 -23.6557 -23.6110
-23.4114 -23.1067 -23.0864 -22.8574 -22.6858 -22.5832 -22.5743 -22.4063
-22.2219 -21.8999 -21.6912 -21.6553 -21.6404 -21.4915 -21.4211 -21.1783
-21.0665 -21.0430 -21.0357 -21.0121 -20.9725 -20.9178 -20.8040 -20.7575
-20.7180 -20.7032 -20.6882 -20.6450 -20.5816 -20.5179 -20.4398 -20.4050
-20.2811 -20.1842 -20.1310 -19.9652 -19.9445 -19.9049 -19.8446 -19.8041
-19.7560 -19.5320 -19.4926 -19.4261 -19.3634 -19.2508 -19.2057 -19.1767
-19.0884 -19.0152 -18.9547 -18.7730 -18.7563 -18.7460 -18.6666 -18.3902
-18.3538 -18.2366 -18.0203 -17.9368 -17.8316 -17.7460 -17.7240 -17.6962
-17.6816 -17.5619 -17.5186 -17.4983 -17.4743 -17.4110 -17.2713 -17.1715
-16.9658 -16.8326 -16.5167 -16.3706 -16.2887 -16.1461 -16.1443 -16.0467
-15.6070 -15.4564 -15.2560 -15.0512 -14.9988 -14.9774 -13.9108 -13.0923
-13.0827 -12.4320 -12.3584 -12.3226 -12.2413 -12.1988 -11.9447 -11.6833
-11.6569 -11.5983 -11.3273 -10.8923 -10.8829 -10.8035 -10.5327 -9.9849
-9.9429 -9.8978 -9.7196 -9.3190 -9.2920 -9.2622 -9.1426 -8.0632
-7.8286 -7.8052 -7.7849 -7.2157 -7.1252
k =-0.5000-0.2887 0.0000 (190074 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4395 -33.3691 -33.1163 -33.0146
-32.4797 -32.4603 -32.4545 -32.3096 -32.1304 -31.9889 -31.5085 -31.5043
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-31.4613 -31.2403 -30.5796 -30.5584 -30.5011 -30.4301 -30.2670 -30.2147
-30.2037 -29.9278 -29.5909 -29.5242 -29.2961 -29.1399 -28.7993 -28.7785
-28.6853 -28.4402 -27.9739 -27.9553 -27.9308 -27.9047 -27.8326 -27.2871
Error in routine electrons (1):
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-26.9681 -26.8053 -26.7088 -26.6125 -26.5740 -26.3908 -26.0895 -26.0562
-25.9259 -25.9204 -25.7327 -25.2533 -24.7992 -24.7548 -24.7110 -24.6903
stopping ...
-24.4989 -24.0868 -23.8168 -23.7696 -23.7618 -23.7088 -23.6530 -23.6086
-23.4114 -23.1043 -23.0867 -22.8583 -22.6883 -22.5844 -22.5768 -22.4094
-22.2243 -21.9006 -21.6960 -21.6523 -21.6423 -21.4882 -21.4229 -21.1779
-21.0671 -21.0432 -21.0315 -21.0145 -20.9708 -20.9140 -20.7989 -20.7527
-20.7156 -20.7054 -20.6875 -20.6432 -20.5837 -20.5229 -20.4444 -20.4075
-20.2830 -20.1835 -20.1324 -19.9638 -19.9456 -19.9042 -19.8410 -19.8042
-19.7566 -19.5314 -19.4886 -19.4299 -19.3653 -19.2493 -19.2067 -19.1769
-19.0847 -19.0136 -18.9626 -18.7750 -18.7570 -18.7472 -18.6622 -18.3934
-18.3512 -18.2350 -18.0174 -17.9361 -17.8295 -17.7507 -17.7215 -17.6970
-17.6812 -17.5639 -17.5198 -17.4974 -17.4737 -17.4115 -17.2696 -17.1724
-16.9648 -16.8327 -16.5144 -16.3727 -16.2893 -16.1483 -16.1457 -16.0460
-15.6092 -15.4536 -15.2543 -15.0506 -15.0001 -14.9774 -13.9096 -13.1010
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-13.0748 -12.4319 -12.3586 -12.3208 -12.2411 -12.1984 -11.9525 -11.6852
-11.6566 -11.5936 -11.3264 -10.8911 -10.8814 -10.8038 -10.5314 -9.9853
-9.9462 -9.8961 -9.7196 -9.3163 -9.2907 -9.2662 -9.1444 -8.0667
-7.8215 -7.8077 -7.7859 -7.2158 -7.1252
Error in routine electrons (1):
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
k =-0.1667 0.2887 0.0000 (190025 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.5133 -33.2221 -33.1499 -32.8969
stopping ...
-32.8103 -32.5740 -32.4511 -32.1990 -31.9188 -31.8329 -31.6153 -31.4760
-31.2834 -31.1911 -30.9837 -30.9473 -30.7243 -30.3593 -30.1617 -30.0482
-29.9455 -29.7216 -29.6004 -29.3996 -29.2620 -28.8853 -28.8368 -28.7978
-28.6566 -28.5649 -28.4563 -28.3070 -28.2953 -27.7307 -27.4106 -27.2145
-27.0231 -26.7685 -26.6274 -26.4999 -26.4582 -26.3512 -26.2610 -26.0816
-25.8701 -25.6226 -25.5201 -25.2744 -25.0692 -24.8291 -24.6331 -24.6263
-24.5861 -24.5161 -24.2972 -24.2381 -23.9110 -23.6449 -23.2748 -23.1539
-23.0781 -22.8717 -22.7996 -22.7790 -22.7210 -22.6265 -22.5197 -22.4451
-22.2400 -21.9216 -21.8297 -21.8010 -21.6156 -21.5452 -21.4935 -21.3549
-21.3226 -21.1988 -21.1510 -21.0419 -20.8843 -20.8223 -20.7766 -20.7588
-20.7305 -20.6472 -20.5813 -20.4798 -20.4605 -20.3975 -20.3458 -20.3061
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
-20.2434 -20.2046 -20.1412 -20.0576 -20.0084 -20.0016 -19.8500 -19.7829
-19.7006 -19.6673 -19.6059 -19.4932 -19.3929 -19.2414 -19.2273 -19.0709
-18.9800 -18.8892 -18.7956 -18.7622 -18.7184 -18.5853 -18.5132 -18.5049
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
-18.4401 -18.2460 -18.2117 -18.1864 -18.1500 -18.0580 -17.9819 -17.6886
-17.6346 -17.5052 -17.4862 -17.4372 -17.3236 -17.1879 -17.1169 -16.9599
-16.7766 -16.6866 -16.5850 -16.4077 -16.2241 -16.1089 -15.9538 -15.9038
-15.8883 -15.7931 -15.5801 -15.4906 -14.7635 -14.4479 -13.8464 -13.1215
-13.0753 -12.8937 -12.7039 -12.0017 -11.9678 -11.8845 -11.7688 -11.6881
-11.5883 -11.5383 -11.4249 -11.2245 -10.9278 -10.7580 -10.4199 -10.3267
-10.1199 -9.9588 -9.8868 -9.6262 -8.8501 -8.7953 -8.6232 -8.2024
-8.1254 -7.7790 -7.6911 -7.2932 -7.0851
k = 0.3333-0.0000 0.0000 (190025 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.5133 -33.2228 -33.1492 -32.8970
-32.8097 -32.5747 -32.4508 -32.1993 -31.9187 -31.8327 -31.6155 -31.4759
-31.2833 -31.1908 -30.9836 -30.9470 -30.7245 -30.3597 -30.1619 -30.0489
-29.9457 -29.7213 -29.6000 -29.3988 -29.2622 -28.8856 -28.8367 -28.7973
-28.6568 -28.5649 -28.4560 -28.3064 -28.2961 -27.7312 -27.4113 -27.2140
-27.0227 -26.7687 -26.6277 -26.5007 -26.4583 -26.3513 -26.2604 -26.0815
-25.8696 -25.6222 -25.5197 -25.2738 -25.0692 -24.8292 -24.6324 -24.6270
-24.5867 -24.5167 -24.2976 -24.2381 -23.9109 -23.6440 -23.2742 -23.1546
-23.0789 -22.8718 -22.7991 -22.7791 -22.7220 -22.6271 -22.5199 -22.4444
-22.2396 -21.9209 -21.8288 -21.8006 -21.6147 -21.5444 -21.4940 -21.3552
-21.3235 -21.1993 -21.1511 -21.0420 -20.8838 -20.8240 -20.7771 -20.7582
-20.7302 -20.6467 -20.5808 -20.4788 -20.4607 -20.3976 -20.3457 -20.3054
-20.2447 -20.2044 -20.1423 -20.0592 -20.0100 -20.0002 -19.8512 -19.7827
-19.6984 -19.6657 -19.6066 -19.4925 -19.3922 -19.2415 -19.2270 -19.0727
-18.9794 -18.8882 -18.7945 -18.7610 -18.7200 -18.5868 -18.5142 -18.5040
-18.4403 -18.2456 -18.2129 -18.1860 -18.1504 -18.0576 -17.9819 -17.6884
-17.6343 -17.5047 -17.4868 -17.4378 -17.3233 -17.1874 -17.1166 -16.9600
-16.7768 -16.6864 -16.5843 -16.4078 -16.2245 -16.1099 -15.9532 -15.9040
-15.8883 -15.7926 -15.5796 -15.4912 -14.7637 -14.4480 -13.8458 -13.1247
-13.0728 -12.8943 -12.7029 -12.0016 -11.9679 -11.8833 -11.7698 -11.6880
-11.5898 -11.5377 -11.4250 -11.2242 -10.9270 -10.7575 -10.4206 -10.3277
-10.1200 -9.9579 -9.8878 -9.6265 -8.8483 -8.7939 -8.6232 -8.2029
-8.1270 -7.7779 -7.6935 -7.2932 -7.0829
k =-0.1667 0.4811 0.0000 (190003 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4505 -33.3328 -33.2014 -32.8920
-32.6758 -32.4655 -32.3600 -32.2376 -32.1003 -31.9204 -31.8114 -31.5907
-31.1904 -31.0349 -30.8526 -30.6637 -30.5068 -30.4469 -30.3015 -30.1120
-30.0013 -29.8154 -29.7377 -29.5596 -29.3032 -29.1961 -28.9325 -28.7439
-28.4364 -28.3503 -28.2385 -28.0845 -27.9172 -27.8626 -27.5960 -27.2962
-27.0257 -26.9232 -26.7951 -26.5798 -26.4584 -26.3595 -26.2041 -26.0534
-25.9455 -25.6626 -25.5174 -25.3752 -25.2065 -25.1100 -24.5643 -24.3465
-24.1933 -24.0835 -23.9861 -23.9487 -23.8423 -23.6305 -23.4950 -23.4145
-23.3617 -23.3209 -23.1373 -23.0385 -22.8842 -22.6022 -22.3769 -22.1864
-22.0739 -21.9501 -21.8845 -21.7321 -21.5439 -21.4152 -21.3016 -21.2347
-21.1370 -21.0861 -21.0513 -21.0118 -20.9548 -20.9252 -20.9126 -20.8041
-20.7681 -20.7396 -20.6295 -20.5796 -20.5411 -20.4940 -20.4399 -20.4090
-20.3116 -20.1732 -20.1152 -20.0146 -19.9187 -19.8362 -19.7886 -19.7123
-19.6586 -19.5869 -19.5063 -19.4533 -19.3655 -19.3381 -19.3091 -19.1865
-19.1357 -19.0575 -18.9526 -18.8810 -18.7754 -18.5495 -18.4433 -18.4070
-18.3057 -18.2164 -18.0938 -17.9779 -17.9329 -17.8718 -17.7663 -17.7004
-17.6821 -17.5984 -17.5701 -17.4453 -17.3816 -17.3088 -17.1887 -17.0899
-16.9425 -16.8228 -16.6898 -16.4968 -16.4013 -16.1376 -15.9182 -15.8747
-15.6634 -15.5256 -15.3341 -15.1676 -15.0163 -14.7876 -13.9037 -13.1043
-13.0784 -12.6092 -12.3885 -12.2773 -12.2121 -11.9927 -11.9100 -11.8580
-11.6672 -11.4125 -11.3040 -11.1566 -10.9145 -10.5702 -10.4702 -10.2865
-10.0849 -9.7811 -9.6150 -9.3995 -9.2365 -9.1403 -8.7849 -8.5516
-8.3191 -7.5320 -7.2380 -7.1893 -7.0538
k =-0.3333 0.3849 0.0000 (190003 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4498 -33.3344 -33.2008 -32.8908
-32.6764 -32.4660 -32.3592 -32.2369 -32.1033 -31.9215 -31.8094 -31.5905
-31.1875 -31.0338 -30.8552 -30.6648 -30.5064 -30.4472 -30.3018 -30.1126
-30.0011 -29.8166 -29.7371 -29.5601 -29.3048 -29.1945 -28.9306 -28.7410
-28.4331 -28.3519 -28.2385 -28.0884 -27.9178 -27.8626 -27.5965 -27.2985
-27.0260 -26.9231 -26.7947 -26.5801 -26.4569 -26.3582 -26.2042 -26.0542
-25.9457 -25.6616 -25.5186 -25.3732 -25.2051 -25.1099 -24.5647 -24.3434
-24.1931 -24.0847 -23.9892 -23.9489 -23.8423 -23.6321 -23.4956 -23.4155
-23.3653 -23.3237 -23.1369 -23.0370 -22.8805 -22.6014 -22.3755 -22.1830
-22.0741 -21.9495 -21.8838 -21.7297 -21.5455 -21.4199 -21.2980 -21.2369
-21.1374 -21.0826 -21.0503 -21.0131 -20.9559 -20.9266 -20.9132 -20.8062
-20.7682 -20.7443 -20.6307 -20.5782 -20.5422 -20.4903 -20.4409 -20.4070
-20.3093 -20.1731 -20.1151 -20.0114 -19.9195 -19.8373 -19.7890 -19.7141
-19.6610 -19.5875 -19.5092 -19.4466 -19.3661 -19.3395 -19.3102 -19.1849
-19.1345 -19.0563 -18.9505 -18.8823 -18.7765 -18.5470 -18.4446 -18.4074
-18.3055 -18.2187 -18.0934 -17.9789 -17.9343 -17.8723 -17.7657 -17.7017
-17.6801 -17.5980 -17.5694 -17.4472 -17.3805 -17.3085 -17.1887 -17.0894
-16.9429 -16.8226 -16.6901 -16.4983 -16.3999 -16.1373 -15.9170 -15.8731
-15.6641 -15.5260 -15.3355 -15.1680 -15.0157 -14.7876 -13.9045 -13.1004
-13.0816 -12.6092 -12.3882 -12.2789 -12.2120 -11.9925 -11.9080 -11.8573
-11.6651 -11.4126 -11.3077 -11.1564 -10.9158 -10.5689 -10.4707 -10.2880
-10.0847 -9.7813 -9.6128 -9.3986 -9.2392 -9.1384 -8.7846 -8.5526
-8.3174 -7.5308 -7.2383 -7.1901 -7.0539
k = 0.5000 0.0962 0.0000 (190003 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4502 -33.3336 -33.2010 -32.8918
-32.6755 -32.4658 -32.3605 -32.2375 -32.1005 -31.9209 -31.8108 -31.5906
-31.1898 -31.0347 -30.8526 -30.6635 -30.5072 -30.4476 -30.3018 -30.1121
-30.0015 -29.8156 -29.7370 -29.5597 -29.3032 -29.1958 -28.9323 -28.7433
-28.4358 -28.3497 -28.2386 -28.0853 -27.9178 -27.8638 -27.5960 -27.2961
-27.0255 -26.9232 -26.7948 -26.5799 -26.4586 -26.3598 -26.2040 -26.0535
-25.9451 -25.6623 -25.5174 -25.3746 -25.2062 -25.1104 -24.5640 -24.3465
-24.1935 -24.0836 -23.9863 -23.9484 -23.8428 -23.6313 -23.4953 -23.4142
-23.3624 -23.3210 -23.1373 -23.0389 -22.8835 -22.6018 -22.3772 -22.1864
-22.0733 -21.9489 -21.8843 -21.7318 -21.5438 -21.4148 -21.3011 -21.2348
-21.1373 -21.0868 -21.0517 -21.0125 -20.9558 -20.9260 -20.9122 -20.8041
-20.7681 -20.7399 -20.6300 -20.5789 -20.5407 -20.4930 -20.4409 -20.4088
-20.3108 -20.1734 -20.1160 -20.0140 -19.9198 -19.8365 -19.7877 -19.7121
-19.6606 -19.5871 -19.5060 -19.4522 -19.3647 -19.3404 -19.3075 -19.1853
-19.1348 -19.0574 -18.9517 -18.8819 -18.7756 -18.5502 -18.4434 -18.4072
-18.3059 -18.2167 -18.0935 -17.9785 -17.9322 -17.8727 -17.7667 -17.7004
-17.6829 -17.5979 -17.5698 -17.4454 -17.3812 -17.3078 -17.1881 -17.0902
-16.9425 -16.8227 -16.6900 -16.4969 -16.4012 -16.1384 -15.9179 -15.8740
-15.6638 -15.5254 -15.3340 -15.1679 -15.0166 -14.7875 -13.9036 -13.1048
-13.0782 -12.6091 -12.3875 -12.2778 -12.2122 -11.9934 -11.9096 -11.8580
-11.6662 -11.4131 -11.3037 -11.1568 -10.9149 -10.5699 -10.4703 -10.2871
-10.0849 -9.7825 -9.6141 -9.3991 -9.2367 -9.1388 -8.7858 -8.5506
-8.3194 -7.5315 -7.2384 -7.1888 -7.0530
k =-0.3333-0.3849 0.0000 (190003 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4505 -33.3327 -33.2016 -32.8914
-32.6772 -32.4654 -32.3580 -32.2373 -32.1028 -31.9197 -31.8109 -31.5911
-31.1891 -31.0347 -30.8551 -30.6652 -30.5061 -30.4452 -30.2999 -30.1131
-29.9997 -29.8165 -29.7380 -29.5605 -29.3033 -29.1964 -28.9318 -28.7431
-28.4345 -28.3524 -28.2406 -28.0864 -27.9142 -27.8614 -27.5960 -27.2989
-27.0247 -26.9228 -26.7940 -26.5801 -26.4565 -26.3582 -26.2059 -26.0543
-25.9465 -25.6638 -25.5181 -25.3752 -25.2055 -25.1098 -24.5645 -24.3439
-24.1931 -24.0853 -23.9874 -23.9476 -23.8407 -23.6291 -23.4951 -23.4164
-23.3631 -23.3231 -23.1382 -23.0361 -22.8827 -22.6021 -22.3751 -22.1846
-22.0754 -21.9524 -21.8845 -21.7305 -21.5457 -21.4214 -21.2994 -21.2361
-21.1365 -21.0805 -21.0504 -21.0127 -20.9543 -20.9242 -20.9114 -20.8041
-20.7658 -20.7452 -20.6292 -20.5798 -20.5434 -20.4931 -20.4396 -20.4072
-20.3105 -20.1736 -20.1178 -20.0124 -19.9193 -19.8354 -19.7867 -19.7132
-19.6596 -19.5882 -19.5092 -19.4490 -19.3694 -19.3381 -19.3093 -19.1844
-19.1392 -19.0539 -18.9514 -18.8807 -18.7741 -18.5504 -18.4449 -18.4082
-18.3035 -18.2174 -18.0938 -17.9774 -17.9346 -17.8708 -17.7648 -17.7025
-17.6818 -17.5983 -17.5697 -17.4460 -17.3810 -17.3077 -17.1882 -17.0889
-16.9434 -16.8232 -16.6902 -16.4979 -16.4002 -16.1381 -15.9190 -15.8735
-15.6637 -15.5253 -15.3352 -15.1673 -15.0155 -14.7875 -13.9042 -13.1012
-13.0817 -12.6069 -12.3880 -12.2797 -12.2130 -11.9940 -11.9095 -11.8566
-11.6661 -11.4116 -11.3069 -11.1555 -10.9155 -10.5687 -10.4710 -10.2854
-10.0855 -9.7795 -9.6135 -9.4019 -9.2392 -9.1404 -8.7837 -8.5533
-8.3163 -7.5305 -7.2384 -7.1904 -7.0538
k = 0.5000-0.0962 0.0000 (190003 PWs) bands (ev):
-119.3081 -79.7637 -79.7271 -79.7066 -33.4497 -33.3347 -33.2006 -32.8908
-32.6760 -32.4662 -32.3599 -32.2368 -32.1028 -31.9216 -31.8094 -31.5905
-31.1876 -31.0336 -30.8547 -30.6644 -30.5068 -30.4480 -30.3021 -30.1125
-30.0011 -29.8166 -29.7367 -29.5599 -29.3046 -29.1947 -28.9309 -28.7410
-28.4333 -28.3510 -28.2380 -28.0885 -27.9183 -27.8639 -27.5961 -27.2983
-27.0259 -26.9231 -26.7948 -26.5799 -26.4573 -26.3588 -26.2039 -26.0540
-25.9452 -25.6615 -25.5186 -25.3728 -25.2053 -25.1100 -24.5646 -24.3438
-24.1934 -24.0843 -23.9890 -23.9490 -23.8428 -23.6324 -23.4957 -23.4149
-23.3652 -23.3232 -23.1368 -23.0376 -22.8808 -22.6012 -22.3760 -22.1838
-22.0733 -21.9485 -21.8838 -21.7300 -21.5451 -21.4184 -21.2989 -21.2362
-21.1373 -21.0842 -21.0504 -21.0129 -20.9564 -20.9267 -20.9134 -20.8062
-20.7690 -20.7433 -20.6309 -20.5778 -20.5414 -20.4902 -20.4413 -20.4076
-20.3091 -20.1725 -20.1162 -20.0111 -19.9204 -19.8382 -19.7881 -19.7133
-19.6614 -19.5868 -19.5093 -19.4471 -19.3650 -19.3410 -19.3078 -19.1859
-19.1343 -19.0570 -18.9500 -18.8826 -18.7762 -18.5478 -18.4441 -18.4068
-18.3067 -18.2185 -18.0935 -17.9791 -17.9330 -17.8725 -17.7677 -17.7011
-17.6806 -17.5976 -17.5691 -17.4459 -17.3798 -17.3093 -17.1887 -17.0897
-16.9430 -16.8225 -16.6899 -16.4977 -16.4004 -16.1377 -15.9168 -15.8733
-15.6642 -15.5256 -15.3353 -15.1683 -15.0160 -14.7875 -13.9042 -13.1018
-13.0807 -12.6090 -12.3873 -12.2791 -12.2124 -11.9925 -11.9073 -11.8578
-11.6650 -11.4134 -11.3075 -11.1562 -10.9156 -10.5687 -10.4701 -10.2887
-10.0851 -9.7822 -9.6132 -9.3981 -9.2381 -9.1378 -8.7850 -8.5513
-8.3188 -7.5315 -7.2383 -7.1891 -7.0534
the Fermi energy is -14.1222 ev
WARNING: integrated charge= 294.76903202, expected= 302.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
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