Program PWSCF v.5.1.1 starts on 18Dec2015 at 4:14: 1
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 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
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 54 36 10 3864 2074 304
Max 60 37 11 3870 2098 311
Sum 2599 1733 485 185677 100155 14681
bravais-lattice index = 14
lattice parameter (alat) = 10.0533 a.u.
unit-cell volume = 2372.7776 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 104.00
number of Kohn-Sham states= 124
kinetic-energy cutoff = 46.0000 Ry
charge density cutoff = 278.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.053342 celldm(2)= 1.165414 celldm(3)= 2.003759
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 1.165414 0.000000 )
a(3) = ( 0.000000 0.000000 2.003759 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.858065 -0.000000 )
b(3) = ( 0.000000 0.000000 0.499062 )
PseudoPot. # 1 for S read from file:
/home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 95f1324244b600346090892298cb4451
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1151 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for K read from file:
/home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1165 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Cu read from file:
/home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: bfb9b73be46f5385f72b338ff57911ad
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1199 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
S 6.00 32.06500 S( 1.00)
K 9.00 39.09830 K( 1.00)
Cu 11.00 63.54600 Cu( 1.00)
4 Sym. Ops. (no inversion) found ( 3 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 3 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5827068 )
( 0.0000000 0.0000000 -1.0000000 ) ( -1.0018797 )
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5827068 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.0018797 )
double point group C_2v (mm2)
there are 5 classes and 1 irreducible representations
the character table:
E -E C2 s_v s_v'
-C2 -s_v -s_v'
G_5 2.00 -2.00 0.00 0.00 0.00
the symmetry operations in each class:
E 1
C2 -C2 2 -2
s_v -s_v 3 -3
s_v'-s_v' 4 -4
-E -1
Cartesian axes
number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.1663540), wk = 0.0555556
k( 3) = ( 0.0000000 0.2860215 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.2860215 0.1663540), wk = 0.1111111
k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556
k( 6) = ( 0.2500000 -0.0000000 0.1663540), wk = 0.1111111
k( 7) = ( 0.2500000 0.2860215 -0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.2860215 0.1663540), wk = 0.2222222
k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778
k( 10) = ( -0.5000000 0.0000000 0.1663540), wk = 0.0555556
k( 11) = ( -0.5000000 0.2860215 0.0000000), wk = 0.0555556
k( 12) = ( -0.5000000 0.2860215 0.1663540), wk = 0.1111111
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111
k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556
k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111
k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222
k( 9) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0277778
k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556
k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556
k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111
Dense grid: 185677 G-vectors FFT dimensions: ( 54, 64, 108)
Smooth grid: 100155 G-vectors FFT dimensions: ( 45, 54, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.02 Mb ( 538, 124)
NL pseudopotentials 1.67 Mb ( 269, 408)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.03 Mb ( 3870)
G-vector shells 0.01 Mb ( 1946)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.07 Mb ( 538, 496)
Each subspace H/S matrix 3.75 Mb ( 496, 496)
Each <psi_i|beta_j> matrix 1.54 Mb ( 408, 2, 124)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Check: negative/imaginary core charge= -0.000005 0.000000
Initial potential from superposition of free atoms
starting charge 103.92362, renormalised to 104.00000
Starting wfc are 168 randomized atomic wfcs
total cpu time spent up to now is 67.4 secs
per-process dynamical memory: 62.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.78E-04, avg # of iterations = 2.4
total cpu time spent up to now is 120.2 secs
total energy = -810.39736238 Ry
Harris-Foulkes estimate = -810.63256896 Ry
estimated scf accuracy < 0.60409144 Ry
iteration # 2 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.81E-04, avg # of iterations = 3.0
total cpu time spent up to now is 143.7 secs
total energy = -810.43265645 Ry
Harris-Foulkes estimate = -810.46307674 Ry
estimated scf accuracy < 0.09723252 Ry
iteration # 3 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.35E-05, avg # of iterations = 5.4
total cpu time spent up to now is 175.9 secs
total energy = -810.44358549 Ry
Harris-Foulkes estimate = -810.44815370 Ry
estimated scf accuracy < 0.02879426 Ry
iteration # 4 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.77E-05, avg # of iterations = 3.5
total cpu time spent up to now is 199.6 secs
total energy = -810.44697106 Ry
Harris-Foulkes estimate = -810.44640342 Ry
estimated scf accuracy < 0.00810030 Ry
iteration # 5 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.79E-06, avg # of iterations = 3.5
total cpu time spent up to now is 222.5 secs
total energy = -810.44755221 Ry
Harris-Foulkes estimate = -810.44741617 Ry
estimated scf accuracy < 0.00025560 Ry
iteration # 6 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.46E-07, avg # of iterations = 4.9
total cpu time spent up to now is 253.5 secs
total energy = -810.44761402 Ry
Harris-Foulkes estimate = -810.44761244 Ry
estimated scf accuracy < 0.00003210 Ry
iteration # 7 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.09E-08, avg # of iterations = 2.5
total cpu time spent up to now is 277.1 secs
total energy = -810.44762181 Ry
Harris-Foulkes estimate = -810.44762471 Ry
estimated scf accuracy < 0.00001334 Ry
iteration # 8 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.28E-08, avg # of iterations = 2.7
total cpu time spent up to now is 300.9 secs
total energy = -810.44762689 Ry
Harris-Foulkes estimate = -810.44762658 Ry
estimated scf accuracy < 0.00000542 Ry
iteration # 9 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.21E-09, avg # of iterations = 2.2
total cpu time spent up to now is 323.7 secs
total energy = -810.44762806 Ry
Harris-Foulkes estimate = -810.44762805 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 10 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 2.4
total cpu time spent up to now is 347.8 secs
total energy = -810.44762814 Ry
Harris-Foulkes estimate = -810.44762812 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 11 ecut= 46.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.30E-11, avg # of iterations = 2.1
total cpu time spent up to now is 370.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 12527 PWs) bands (ev):
-26.3101 -26.3101 -26.3056 -26.3056 -26.3040 -26.3040 -26.2997 -26.2997
-10.0895 -10.0895 -10.0647 -10.0647 -10.0314 -10.0314 -9.9880 -9.9880
-9.8495 -9.8495 -9.8274 -9.8274 -9.7844 -9.7844 -9.7699 -9.7699
-9.7644 -9.7644 -9.7292 -9.7292 -9.7173 -9.7173 -9.6996 -9.6996
-8.8196 -8.8196 -8.5666 -8.5666 -8.1571 -8.1571 -8.0908 -8.0908
-0.9321 -0.9321 -0.8955 -0.8955 -0.6388 -0.6388 -0.6213 -0.6213
0.2639 0.2639 0.3711 0.3711 0.8345 0.8345 0.9265 0.9265
1.0044 1.0044 1.1019 1.1019 1.3056 1.3056 1.3518 1.3518
1.3950 1.3950 1.5557 1.5557 1.6303 1.6303 1.6436 1.6436
1.7593 1.7593 1.7893 1.7893 1.8765 1.8765 1.8804 1.8804
1.8957 1.8957 1.9677 1.9677 2.0706 2.0706 2.0822 2.0822
2.2177 2.2177 2.2218 2.2218 2.3882 2.3882 2.3894 2.3894
3.1949 3.1949 3.3388 3.3388 3.5391 3.5391 3.5443 3.5443
5.3929 5.3929 5.5773 5.5773 5.8044 5.8044 6.3821 6.3821
6.7139 6.7139 7.0305 7.0305 8.3952 8.3952 8.4739 8.4739
8.7277 8.7277 8.9020 8.9021
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1664 ( 12500 PWs) bands (ev):
-26.3094 -26.3094 -26.3075 -26.3075 -26.3021 -26.3021 -26.3003 -26.3003
-10.0817 -10.0782 -10.0693 -10.0657 -10.0253 -10.0218 -10.0018 -9.9986
-9.8438 -9.8402 -9.8331 -9.8280 -9.7824 -9.7804 -9.7758 -9.7734
-9.7574 -9.7566 -9.7344 -9.7342 -9.7191 -9.7175 -9.7160 -9.7140
-8.7563 -8.7554 -8.6317 -8.6308 -8.1353 -8.1346 -8.1033 -8.1027
-0.9230 -0.9230 -0.9047 -0.9046 -0.6345 -0.6343 -0.6258 -0.6256
0.2918 0.2920 0.3454 0.3456 0.8542 0.8560 0.9017 0.9032
1.0348 1.0362 1.0833 1.0840 1.3170 1.3173 1.3401 1.3410
1.4119 1.4128 1.4870 1.4872 1.6356 1.6373 1.6425 1.6427
1.7719 1.7720 1.7854 1.7874 1.8759 1.8782 1.8806 1.8817
1.9155 1.9209 1.9568 1.9633 2.0716 2.0726 2.0770 2.0786
2.2190 2.2192 2.2210 2.2214 2.3885 2.3888 2.3891 2.3894
3.2271 3.2272 3.2979 3.2979 3.5402 3.5405 3.5427 3.5431
5.4780 5.4781 5.6922 5.6923 5.7815 5.7821 6.2592 6.2600
6.6506 6.6507 7.1066 7.1067 8.4061 8.4067 8.6672 8.6676
8.6985 8.6993 8.8277 8.8280
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2860-0.0000 ( 12501 PWs) bands (ev):
-26.3089 -26.3089 -26.3067 -26.3067 -26.3029 -26.3029 -26.3007 -26.3007
-10.0906 -10.0904 -10.0545 -10.0500 -10.0364 -10.0344 -10.0114 -10.0113
-9.8448 -9.8422 -9.8216 -9.8176 -9.7906 -9.7853 -9.7713 -9.7710
-9.7678 -9.7640 -9.7516 -9.7506 -9.7159 -9.7152 -9.7057 -9.7054
-8.7025 -8.7016 -8.5805 -8.5804 -8.1762 -8.1761 -8.1435 -8.1431
-0.9259 -0.9258 -0.9115 -0.9115 -0.6276 -0.6275 -0.6186 -0.6185
0.2981 0.2986 0.3705 0.3707 0.8588 0.8608 0.9753 0.9765
1.0155 1.0163 1.0211 1.0240 1.2240 1.2247 1.2830 1.2855
1.3076 1.3079 1.3923 1.3935 1.6415 1.6417 1.6499 1.6506
1.7494 1.7518 1.7754 1.7814 1.8766 1.8793 1.8849 1.8857
1.8932 1.8952 1.9266 1.9304 2.0698 2.0713 2.0719 2.0761
2.2187 2.2189 2.2207 2.2208 2.3886 2.3886 2.3889 2.3891
3.3267 3.3269 3.3846 3.3852 3.5586 3.5588 3.5605 3.5615
5.6879 5.6881 5.9524 5.9524 6.1916 6.1922 6.7070 6.7071
7.1885 7.1888 7.5749 7.5759 8.0444 8.0446 8.1861 8.1870
8.3933 8.3934 8.4963 8.4963
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2860 0.1664 ( 12478 PWs) bands (ev):
-26.3085 -26.3085 -26.3074 -26.3074 -26.3022 -26.3022 -26.3011 -26.3011
-10.0774 -10.0771 -10.0533 -10.0509 -10.0405 -10.0397 -10.0225 -10.0210
-9.8339 -9.8315 -9.8180 -9.8153 -9.7953 -9.7930 -9.7823 -9.7817
-9.7618 -9.7611 -9.7553 -9.7553 -9.7125 -9.7119 -9.7077 -9.7068
-8.6701 -8.6693 -8.6092 -8.6087 -8.1685 -8.1683 -8.1520 -8.1517
-0.9217 -0.9217 -0.9145 -0.9144 -0.6253 -0.6252 -0.6208 -0.6207
0.3224 0.3229 0.3593 0.3594 0.8607 0.8625 0.9064 0.9083
1.0200 1.0218 1.0386 1.0401 1.2740 1.2780 1.2881 1.2908
1.3084 1.3140 1.3753 1.3773 1.6410 1.6421 1.6465 1.6480
1.7554 1.7567 1.7692 1.7740 1.8744 1.8753 1.8805 1.8830
1.8961 1.9010 1.9131 1.9175 2.0706 2.0713 2.0719 2.0736
2.2190 2.2192 2.2200 2.2202 2.3884 2.3885 2.3888 2.3889
3.3409 3.3411 3.3700 3.3704 3.5591 3.5595 3.5601 3.5608
5.7550 5.7551 5.8866 5.8866 6.3391 6.3397 6.6883 6.6886
7.0288 7.0290 7.5129 7.5133 8.1127 8.1137 8.2046 8.2056
8.3454 8.3473 8.5246 8.5248
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0000-0.0000 ( 12520 PWs) bands (ev):
-26.3084 -26.3084 -26.3052 -26.3052 -26.3040 -26.3040 -26.3010 -26.3010
-10.1105 -10.1105 -10.0704 -10.0704 -10.0329 -10.0329 -10.0091 -10.0091
-9.8951 -9.8951 -9.8034 -9.8034 -9.7957 -9.7957 -9.7733 -9.7733
-9.7561 -9.7561 -9.7456 -9.7456 -9.7169 -9.7169 -9.7070 -9.7070
-8.6733 -8.6733 -8.4877 -8.4877 -8.1939 -8.1939 -8.1660 -8.1660
-0.7829 -0.7829 -0.7252 -0.7252 -0.6482 -0.6482 -0.5843 -0.5843
0.3355 0.3355 0.4683 0.4683 0.7172 0.7172 0.7240 0.7240
0.7691 0.7691 0.7865 0.7865 1.0148 1.0148 1.1342 1.1342
1.1699 1.1699 1.2250 1.2250 1.7278 1.7278 1.7411 1.7411
1.8956 1.8956 1.9219 1.9219 2.0252 2.0252 2.0710 2.0710
2.1495 2.1495 2.1863 2.1863 2.2068 2.2068 2.2164 2.2164
2.2992 2.2992 2.3663 2.3663 2.4369 2.4369 2.4948 2.4948
2.8746 2.8746 2.9728 2.9728 3.1139 3.1139 3.2415 3.2415
6.1260 6.1260 6.1684 6.1684 6.2561 6.2561 6.4166 6.4166
6.8281 6.8281 7.1510 7.1510 7.7719 7.7719 7.9542 7.9542
8.8198 8.8198 9.0954 9.2257
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0000 0.1664 ( 12505 PWs) bands (ev):
-26.3079 -26.3079 -26.3065 -26.3065 -26.3027 -26.3027 -26.3015 -26.3015
-10.1048 -10.1041 -10.0645 -10.0622 -10.0356 -10.0349 -10.0222 -10.0207
-9.8907 -9.8849 -9.8083 -9.8052 -9.7971 -9.7969 -9.7789 -9.7783
-9.7586 -9.7579 -9.7419 -9.7414 -9.7169 -9.7167 -9.7087 -9.7078
-8.6282 -8.6277 -8.5363 -8.5358 -8.1839 -8.1834 -8.1699 -8.1693
-0.7700 -0.7699 -0.7410 -0.7409 -0.6305 -0.6303 -0.5983 -0.5981
0.3721 0.3722 0.4404 0.4406 0.7055 0.7069 0.7107 0.7119
0.7725 0.7728 0.7845 0.7857 1.0278 1.0301 1.0761 1.0789
1.2161 1.2188 1.2299 1.2317 1.7299 1.7300 1.7392 1.7405
1.9005 1.9010 1.9159 1.9161 2.0408 2.0409 2.0661 2.0672
2.1584 2.1586 2.1779 2.1787 2.2071 2.2090 2.2129 2.2131
2.3076 2.3076 2.3412 2.3416 2.4479 2.4487 2.4770 2.4780
2.8939 2.8941 2.9401 2.9402 3.1534 3.1535 3.2144 3.2145
6.1612 6.1617 6.1795 6.1797 6.3318 6.3320 6.6336 6.6336
6.7442 6.7445 7.1953 7.1956 7.6228 7.6232 7.6415 7.6417
8.6933 8.6934 8.8244 8.8248
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2860-0.0000 ( 12494 PWs) bands (ev):
-26.3076 -26.3076 -26.3059 -26.3059 -26.3033 -26.3033 -26.3018 -26.3018
-10.1050 -10.1043 -10.0771 -10.0763 -10.0253 -10.0242 -10.0195 -10.0179
-9.9024 -9.8958 -9.8193 -9.8169 -9.7949 -9.7920 -9.7715 -9.7702
-9.7563 -9.7550 -9.7457 -9.7444 -9.7198 -9.7189 -9.7053 -9.7050
-8.5966 -8.5959 -8.5016 -8.5014 -8.2115 -8.2115 -8.1980 -8.1978
-0.7881 -0.7880 -0.7562 -0.7561 -0.6454 -0.6453 -0.6198 -0.6197
0.3996 0.4002 0.4473 0.4475 0.6863 0.6866 0.7287 0.7291
0.7541 0.7550 0.7755 0.7756 0.9908 0.9917 1.0865 1.0873
1.2272 1.2283 1.2429 1.2429 1.7409 1.7420 1.7473 1.7479
1.9029 1.9037 1.9169 1.9179 2.0154 2.0172 2.0410 2.0424
2.1383 2.1385 2.1535 2.1538 2.1879 2.1883 2.2065 2.2072
2.2792 2.2799 2.3091 2.3095 2.4113 2.4120 2.4436 2.4437
2.9425 2.9428 2.9965 2.9970 3.1889 3.1891 3.2497 3.2499
6.3996 6.3999 6.5116 6.5122 6.8160 6.8167 6.8955 6.8955
7.0863 7.0866 7.3641 7.3648 7.8485 7.8489 8.0946 8.0946
8.4212 8.4213 8.4331 8.4332
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2860 0.1664 ( 12484 PWs) bands (ev):
-26.3072 -26.3072 -26.3065 -26.3065 -26.3027 -26.3027 -26.3020 -26.3020
-10.0990 -10.0970 -10.0749 -10.0735 -10.0338 -10.0297 -10.0284 -10.0252
-9.8852 -9.8785 -9.8310 -9.8271 -9.7933 -9.7915 -9.7778 -9.7756
-9.7557 -9.7545 -9.7457 -9.7441 -9.7157 -9.7150 -9.7072 -9.7068
-8.5716 -8.5708 -8.5237 -8.5230 -8.2117 -8.2083 -8.2027 -8.1996
-0.7798 -0.7797 -0.7637 -0.7636 -0.6392 -0.6391 -0.6261 -0.6260
0.4164 0.4170 0.4431 0.4436 0.6862 0.6867 0.7075 0.7081
0.7649 0.7657 0.7750 0.7762 1.0107 1.0120 1.0583 1.0596
1.2329 1.2354 1.2418 1.2436 1.7402 1.7415 1.7449 1.7455
1.9054 1.9060 1.9125 1.9136 2.0239 2.0256 2.0373 2.0387
2.1433 2.1439 2.1506 2.1515 2.1924 2.1938 2.2036 2.2044
2.2820 2.2829 2.2973 2.2985 2.4158 2.4166 2.4320 2.4327
2.9539 2.9548 2.9809 2.9822 3.2050 3.2052 3.2351 3.2352
6.5213 6.5222 6.6201 6.6206 6.7804 6.7813 6.8614 6.8622
7.1560 7.1562 7.4646 7.4653 7.5614 7.5619 7.7374 7.7378
8.3268 8.3269 8.4129 8.4132
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.0000 ( 12506 PWs) bands (ev):
-26.3045 -26.3045 -26.3045 -26.3045 -26.3044 -26.3044 -26.3044 -26.3044
-10.1016 -10.1016 -10.1016 -10.1016 -10.0461 -10.0461 -10.0461 -10.0461
-9.8572 -9.8572 -9.8572 -9.8572 -9.7970 -9.7970 -9.7970 -9.7970
-9.7347 -9.7347 -9.7347 -9.7347 -9.7174 -9.7174 -9.7174 -9.7174
-8.3892 -8.3892 -8.3892 -8.3892 -8.3193 -8.3193 -8.3193 -8.3193
-0.6077 -0.6077 -0.6077 -0.6077 -0.4986 -0.4986 -0.4986 -0.4986
0.3892 0.3892 0.3892 0.3892 0.4083 0.4083 0.4083 0.4083
0.6609 0.6609 0.6609 0.6609 0.7559 0.7559 0.7559 0.7559
1.6767 1.6767 1.6767 1.6767 1.7208 1.7208 1.7208 1.7208
1.8914 1.8914 1.8914 1.8914 1.9169 1.9169 1.9169 1.9169
2.0966 2.0966 2.0966 2.0966 2.1014 2.1014 2.1014 2.1014
2.6181 2.6181 2.6181 2.6181 2.6515 2.6515 2.6515 2.6515
2.8098 2.8098 2.8098 2.8098 2.9300 2.9300 2.9300 2.9300
6.3042 6.3042 6.3042 6.3042 6.7080 6.7080 6.7080 6.7080
7.0040 7.0040 7.0040 7.0040 7.9956 7.9956 7.9956 7.9956
8.7860 8.7860 8.7860 8.7860
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.1664 ( 12516 PWs) bands (ev):
-26.3045 -26.3045 -26.3045 -26.3045 -26.3045 -26.3045 -26.3045 -26.3045
-10.0932 -10.0932 -10.0922 -10.0922 -10.0578 -10.0578 -10.0557 -10.0557
-9.8503 -9.8503 -9.8479 -9.8479 -9.8087 -9.8087 -9.8068 -9.8068
-9.7282 -9.7282 -9.7278 -9.7278 -9.7202 -9.7202 -9.7199 -9.7199
-8.3718 -8.3718 -8.3718 -8.3718 -8.3365 -8.3365 -8.3363 -8.3363
-0.5810 -0.5810 -0.5810 -0.5810 -0.5265 -0.5265 -0.5264 -0.5264
0.3929 0.3929 0.3929 0.3929 0.4034 0.4034 0.4041 0.4041
0.6840 0.6840 0.6846 0.6846 0.7321 0.7321 0.7323 0.7323
1.6885 1.6885 1.6886 1.6886 1.7116 1.7116 1.7118 1.7118
1.8961 1.8961 1.8970 1.8970 1.9102 1.9102 1.9108 1.9108
2.0975 2.0975 2.0975 2.0975 2.0999 2.0999 2.1002 2.1002
2.6202 2.6202 2.6205 2.6205 2.6382 2.6382 2.6382 2.6382
2.8433 2.8433 2.8437 2.8437 2.9029 2.9029 2.9029 2.9029
6.4188 6.4188 6.4189 6.4189 6.6515 6.6515 6.6518 6.6518
7.1461 7.1461 7.1468 7.1468 7.6594 7.6594 7.6600 7.6600
8.9067 8.9067 8.9068 8.9068
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2860 0.0000 ( 12510 PWs) bands (ev):
-26.3045 -26.3045 -26.3045 -26.3045 -26.3044 -26.3044 -26.3044 -26.3044
-10.1044 -10.1044 -10.0974 -10.0974 -10.0491 -10.0491 -10.0372 -10.0372
-9.8769 -9.8769 -9.8563 -9.8563 -9.7930 -9.7930 -9.7884 -9.7884
-9.7424 -9.7424 -9.7413 -9.7413 -9.7161 -9.7161 -9.7069 -9.7069
-8.3848 -8.3848 -8.3836 -8.3836 -8.3256 -8.3256 -8.3231 -8.3231
-0.6264 -0.6264 -0.6262 -0.6262 -0.5687 -0.5687 -0.5683 -0.5683
0.3937 0.3937 0.4065 0.4065 0.4577 0.4577 0.4614 0.4614
0.6447 0.6447 0.6731 0.6731 0.7537 0.7537 0.7561 0.7561
1.7077 1.7077 1.7111 1.7111 1.7277 1.7277 1.7338 1.7338
1.9015 1.9015 1.9027 1.9027 1.9162 1.9162 1.9326 1.9326
2.0891 2.0891 2.0936 2.0936 2.1070 2.1070 2.1180 2.1180
2.5928 2.5928 2.5980 2.5980 2.6412 2.6412 2.6493 2.6493
2.7618 2.7618 2.7860 2.7860 2.8920 2.8920 2.9013 2.9013
6.5841 6.5841 6.5869 6.5869 6.9778 6.9778 6.9839 6.9839
7.6117 7.6117 7.6135 7.6135 7.8353 7.8353 7.8427 7.8427
8.6440 8.6440 8.6463 8.6463
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2860 0.1664 ( 12520 PWs) bands (ev):
-26.3045 -26.3045 -26.3045 -26.3045 -26.3044 -26.3044 -26.3044 -26.3044
-10.1005 -10.1005 -10.0912 -10.0912 -10.0590 -10.0590 -10.0436 -10.0436
-9.8658 -9.8658 -9.8417 -9.8417 -9.8075 -9.8075 -9.8032 -9.8032
-9.7369 -9.7369 -9.7306 -9.7306 -9.7191 -9.7191 -9.7106 -9.7106
-8.3714 -8.3714 -8.3695 -8.3695 -8.3390 -8.3390 -8.3371 -8.3371
-0.6125 -0.6125 -0.6123 -0.6123 -0.5837 -0.5837 -0.5833 -0.5833
0.4129 0.4129 0.4235 0.4235 0.4448 0.4448 0.4514 0.4514
0.6682 0.6682 0.6914 0.6914 0.7241 0.7241 0.7332 0.7332
1.7125 1.7125 1.7151 1.7151 1.7226 1.7226 1.7288 1.7288
1.8992 1.8992 1.9066 1.9066 1.9179 1.9179 1.9261 1.9261
2.0922 2.0922 2.0978 2.0978 2.1015 2.1015 2.1110 2.1110
2.6101 2.6101 2.6144 2.6144 2.6380 2.6380 2.6436 2.6436
2.7839 2.7839 2.8078 2.8078 2.8524 2.8524 2.8660 2.8660
6.7423 6.7423 6.7448 6.7448 7.0870 7.0870 7.0903 7.0903
7.3444 7.3444 7.3462 7.3462 7.6224 7.6224 7.6319 7.6319
8.8187 8.8187 8.8233 8.8233
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 4.8041 ev
! total energy = -810.44762817 Ry
Harris-Foulkes estimate = -810.44762815 Ry
estimated scf accuracy < 8.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -477.95373719 Ry
hartree contribution = 310.76546139 Ry
xc contribution = -244.13877688 Ry
ewald contribution = -399.12057549 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 11 iterations
Writing output data file KCuS.save
init_run : 13.35s CPU 30.70s WALL ( 1 calls)
electrons : 296.60s CPU 303.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 7.70s CPU 8.93s WALL ( 1 calls)
potinit : 0.47s CPU 3.15s WALL ( 1 calls)
Called by electrons:
c_bands : 244.02s CPU 247.26s WALL ( 12 calls)
sum_band : 36.46s CPU 37.66s WALL ( 12 calls)
v_of_rho : 0.30s CPU 1.82s WALL ( 12 calls)
v_h : 0.03s CPU 0.12s WALL ( 12 calls)
v_xc : 0.27s CPU 1.15s WALL ( 12 calls)
newd : 16.14s CPU 16.56s WALL ( 12 calls)
mix_rho : 0.59s CPU 1.68s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.50s CPU 0.55s WALL ( 300 calls)
cegterg : 232.76s CPU 235.74s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 4.17s CPU 4.28s WALL ( 144 calls)
addusdens : 6.34s CPU 6.41s WALL ( 12 calls)
Called by *egterg:
h_psi : 110.08s CPU 111.57s WALL ( 622 calls)
s_psi : 21.68s CPU 21.93s WALL ( 622 calls)
g_psi : 0.21s CPU 0.21s WALL ( 466 calls)
cdiaghg : 60.34s CPU 60.61s WALL ( 598 calls)
cegterg:over : 21.36s CPU 21.30s WALL ( 466 calls)
cegterg:upda : 6.23s CPU 6.26s WALL ( 466 calls)
cegterg:last : 3.44s CPU 3.44s WALL ( 144 calls)
Called by h_psi:
h_psi:vloc : 67.30s CPU 67.80s WALL ( 622 calls)
h_psi:vnl : 42.39s CPU 43.34s WALL ( 622 calls)
add_vuspsi : 17.50s CPU 17.95s WALL ( 622 calls)
General routines
calbec : 34.74s CPU 35.05s WALL ( 766 calls)
fft : 0.75s CPU 2.67s WALL ( 366 calls)
ffts : 0.08s CPU 0.18s WALL ( 96 calls)
fftw : 76.53s CPU 76.76s WALL ( 219732 calls)
interpolate : 0.27s CPU 0.39s WALL ( 96 calls)
Parallel routines
fft_scatter : 48.30s CPU 48.11s WALL ( 220194 calls)
PWSCF : 5m21.08s CPU 6m30.12s WALL
This run was terminated on: 4:20:28 18Dec2015
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JOB DONE.
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