Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:17
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 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 15 12 3 727 494 81
Max 16 13 4 740 514 94
Sum 557 435 139 26363 18157 3117
bravais-lattice index = 14
lattice parameter (alat) = 7.2188 a.u.
unit-cell volume = 1218.3033 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 40.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 23.0000 Ry
charge density cutoff = 118.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.218753 celldm(2)= 1.146597 celldm(3)= 2.824607
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 1.146597 0.000000 )
a(3) = ( 0.000000 0.000000 2.824607 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.872146 -0.000000 )
b(3) = ( 0.000000 0.000000 0.354032 )
PseudoPot. # 1 for Ge read from file:
/users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1207 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Se read from file:
/users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 38611c150961c07dbd63be353364166d
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 1211 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ge 4.00 72.64000 Ge( 1.00)
Se 6.00 78.96000 Se( 1.00)
4 Sym. Ops., with inversion, found ( 2 have fractional translation)
(note: 4 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,1,0]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5732984 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.4123037 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
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 ) ( 0.5732984 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.4123037 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 2
180 deg rotation - cart. axis [0,1,0]
-C2 -2
180 deg rotation - cart. axis [0,1,0] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [0,1,0]
-s_h -4
inv. 180 deg rotation - cart. axis [0,1,0] E
Cartesian axes
number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111
k( 2) = ( 0.0000000 0.0000000 0.1180105), wk = 0.0222222
k( 3) = ( 0.0000000 0.1744292 -0.0000000), wk = 0.0222222
k( 4) = ( 0.0000000 0.1744292 0.1180105), wk = 0.0444444
k( 5) = ( 0.0000000 0.3488584 -0.0000000), wk = 0.0222222
k( 6) = ( 0.0000000 0.3488584 0.1180105), wk = 0.0444444
k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222
k( 8) = ( 0.1666667 -0.0000000 0.1180105), wk = 0.0222222
k( 9) = ( 0.1666667 0.1744292 -0.0000000), wk = 0.0444444
k( 10) = ( 0.1666667 0.1744292 0.1180105), wk = 0.0444444
k( 11) = ( 0.1666667 0.3488584 -0.0000000), wk = 0.0444444
k( 12) = ( 0.1666667 0.3488584 0.1180105), wk = 0.0444444
k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222
k( 14) = ( 0.3333333 -0.0000000 0.1180105), wk = 0.0222222
k( 15) = ( 0.3333333 0.1744292 -0.0000000), wk = 0.0444444
k( 16) = ( 0.3333333 0.1744292 0.1180105), wk = 0.0444444
k( 17) = ( 0.3333333 0.3488584 -0.0000000), wk = 0.0444444
k( 18) = ( 0.3333333 0.3488584 0.1180105), wk = 0.0444444
k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111
k( 20) = ( -0.5000000 0.0000000 0.1180105), wk = 0.0222222
k( 21) = ( -0.5000000 0.1744292 0.0000000), wk = 0.0222222
k( 22) = ( -0.5000000 0.1744292 0.1180105), wk = 0.0444444
k( 23) = ( -0.5000000 0.3488584 0.0000000), wk = 0.0222222
k( 24) = ( -0.5000000 0.3488584 0.1180105), wk = 0.0444444
k( 25) = ( -0.1666667 0.0000000 0.1180105), wk = 0.0222222
k( 26) = ( -0.1666667 -0.1744292 0.1180105), wk = 0.0444444
k( 27) = ( -0.1666667 -0.3488584 0.1180105), wk = 0.0444444
k( 28) = ( -0.3333333 0.0000000 0.1180105), wk = 0.0222222
k( 29) = ( -0.3333333 -0.1744292 0.1180105), wk = 0.0444444
k( 30) = ( -0.3333333 -0.3488584 0.1180105), wk = 0.0444444
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222
k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222
k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444
k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222
k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444
k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222
k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0222222
k( 9) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0444444
k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0444444
k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444
k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0444444
k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222
k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0222222
k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444
k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444
k( 17) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444
k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444
k( 19) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0111111
k( 20) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0222222
k( 21) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222
k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444
k( 23) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222
k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444
k( 25) = ( -0.1666667 -0.0000000 0.3333333), wk = 0.0222222
k( 26) = ( -0.1666667 -0.2000000 0.3333333), wk = 0.0444444
k( 27) = ( -0.1666667 -0.4000000 0.3333333), wk = 0.0444444
k( 28) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0222222
k( 29) = ( -0.3333333 -0.2000000 0.3333333), wk = 0.0444444
k( 30) = ( -0.3333333 -0.4000000 0.3333333), wk = 0.0444444
Dense grid: 26363 G-vectors FFT dimensions: ( 25, 30, 72)
Smooth grid: 18157 G-vectors FFT dimensions: ( 24, 25, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.10 Mb ( 138, 48)
NL pseudopotentials 0.12 Mb ( 69, 112)
Each V/rho on FFT grid 0.02 Mb ( 1500)
Each G-vector array 0.01 Mb ( 729)
G-vector shells 0.00 Mb ( 372)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.40 Mb ( 138, 192)
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.16 Mb ( 112, 2, 48)
Arrays for rho mixing 0.18 Mb ( 1500, 8)
Initial potential from superposition of free atoms
starting charge 39.99690, renormalised to 40.00000
Starting wfc are 64 randomized atomic wfcs
total cpu time spent up to now is 1.4 secs
per-process dynamical memory: 11.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 23.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.87E-04, avg # of iterations = 2.7
total cpu time spent up to now is 4.4 secs
total energy = -130.53745418 Ry
Harris-Foulkes estimate = -130.59430132 Ry
estimated scf accuracy < 0.11038919 Ry
iteration # 2 ecut= 23.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.76E-04, avg # of iterations = 2.8
total cpu time spent up to now is 6.2 secs
total energy = -130.55387433 Ry
Harris-Foulkes estimate = -130.58885950 Ry
estimated scf accuracy < 0.06714759 Ry
iteration # 3 ecut= 23.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-04, avg # of iterations = 2.1
total cpu time spent up to now is 7.8 secs
total energy = -130.56980712 Ry
Harris-Foulkes estimate = -130.57104818 Ry
estimated scf accuracy < 0.00332322 Ry
iteration # 4 ecut= 23.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.31E-06, avg # of iterations = 4.5
total cpu time spent up to now is 10.0 secs
total energy = -130.57042982 Ry
Harris-Foulkes estimate = -130.57072075 Ry
estimated scf accuracy < 0.00056632 Ry
iteration # 5 ecut= 23.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-06, avg # of iterations = 3.6
total cpu time spent up to now is 11.9 secs
total energy = -130.57058133 Ry
Harris-Foulkes estimate = -130.57059523 Ry
estimated scf accuracy < 0.00003509 Ry
iteration # 6 ecut= 23.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.5 secs
total energy = -130.57058944 Ry
Harris-Foulkes estimate = -130.57058913 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 7 ecut= 23.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.29E-10, avg # of iterations = 3.2
total cpu time spent up to now is 15.5 secs
total energy = -130.57058962 Ry
Harris-Foulkes estimate = -130.57058960 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 8 ecut= 23.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.46E-11, avg # of iterations = 2.8
total cpu time spent up to now is 17.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2297 PWs) bands (ev):
-8.3959 -8.3959 -8.0106 -8.0106 -6.9387 -6.9387 -6.3257 -6.3257
-1.9811 -1.9811 -1.2757 -1.2757 0.2711 0.2711 0.8395 0.8395
0.8634 0.8634 2.3108 2.3108 2.4878 2.4878 2.6951 2.6951
2.8475 2.8475 3.3008 3.3008 4.1199 4.1199 4.4442 4.4442
4.8772 4.8772 5.1730 5.1730 5.4460 5.4460 6.1849 6.1849
6.8850 6.8850 8.8893 8.8893 8.9810 8.9810 9.0162 9.0162
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.0000 0.1180 ( 2287 PWs) bands (ev):
-8.3218 -8.3218 -8.1371 -8.1371 -6.7568 -6.7568 -6.4583 -6.4583
-1.8634 -1.8634 -1.5384 -1.5384 0.5374 0.5374 0.7696 0.7696
1.1138 1.1138 1.8133 1.8133 2.7269 2.7269 2.8623 2.8623
3.0297 3.0297 3.1514 3.1514 4.1258 4.1258 4.3011 4.3011
4.4707 4.4707 4.7836 4.7836 5.6688 5.6688 6.0451 6.0451
8.0632 8.0633 8.6257 8.6257 8.7253 8.7253 9.0561 9.0561
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.1744-0.0000 ( 2293 PWs) bands (ev):
-8.2026 -8.2026 -7.8289 -7.8289 -6.9424 -6.9424 -6.4172 -6.4172
-2.5062 -2.5062 -1.4861 -1.4861 -0.7372 -0.7372 0.1264 0.1264
1.0056 1.0056 2.7459 2.7459 3.0506 3.0506 3.3178 3.3178
3.5023 3.5023 3.6470 3.6470 4.2479 4.2479 4.7775 4.7775
4.8634 4.8634 5.0044 5.0044 5.7678 5.7678 6.0608 6.0608
7.1169 7.1169 8.1181 8.1181 8.6607 8.6607 8.9553 8.9556
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.1744 0.1180 ( 2280 PWs) bands (ev):
-8.1316 -8.1316 -7.9533 -7.9533 -6.7805 -6.7805 -6.5265 -6.5265
-2.3401 -2.3401 -1.8853 -1.8853 -0.4412 -0.4412 -0.0492 -0.0492
1.4846 1.4846 2.4244 2.4244 3.1278 3.1278 3.2430 3.2430
3.4052 3.4052 3.5871 3.5871 4.4284 4.4284 4.6813 4.6813
4.7811 4.7811 5.1591 5.1591 5.3316 5.3316 5.8081 5.8081
8.0518 8.0518 8.4307 8.4307 8.8248 8.8248 8.8732 8.8733
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.3489-0.0000 ( 2270 PWs) bands (ev):
-7.6952 -7.6952 -7.3482 -7.3482 -7.1530 -7.1530 -6.7802 -6.7802
-2.8322 -2.8322 -2.1524 -2.1524 -1.5803 -1.5803 -0.9422 -0.9422
1.6962 1.6962 2.7471 2.7471 3.6550 3.6550 4.0097 4.0097
4.2383 4.2383 4.4541 4.4541 4.5182 4.5182 4.6088 4.6088
4.9268 4.9268 5.5814 5.5814 5.8762 5.8762 6.1805 6.1805
7.2515 7.2515 7.8434 7.8434 8.0128 8.0129 8.2157 8.2163
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.3489 0.1180 ( 2263 PWs) bands (ev):
-7.6388 -7.6388 -7.4886 -7.4886 -7.0080 -7.0080 -6.8450 -6.8450
-2.6627 -2.6627 -2.2975 -2.2975 -1.5301 -1.5301 -1.1822 -1.1822
2.2395 2.2395 3.1450 3.1450 3.5422 3.5422 3.7227 3.7227
3.8915 3.8915 4.2683 4.2683 4.3947 4.3947 4.5686 4.5686
4.9810 4.9810 5.2229 5.2229 6.0223 6.0223 6.1592 6.1592
7.3632 7.3632 7.7437 7.7437 8.2777 8.2777 8.3621 8.3621
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.1667-0.0000-0.0000 ( 2299 PWs) bands (ev):
-8.1931 -8.1931 -7.8248 -7.8248 -6.8154 -6.8154 -6.2840 -6.2840
-2.2022 -2.2022 -1.5761 -1.5761 0.0675 0.0675 0.0792 0.0792
0.9226 0.9226 2.3654 2.3654 2.5733 2.5733 2.8180 2.8180
2.9457 2.9457 3.0127 3.0127 4.2060 4.2060 4.4437 4.4437
4.5268 4.5268 5.4371 5.4371 5.5491 5.5491 5.9067 5.9067
7.1036 7.1036 8.2491 8.2491 8.8578 8.8578 9.3035 9.3036
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.1667-0.0000 0.1180 ( 2283 PWs) bands (ev):
-8.1218 -8.1218 -7.9449 -7.9449 -6.6542 -6.6542 -6.3956 -6.3956
-2.0932 -2.0932 -1.7972 -1.7972 0.0919 0.0919 0.1147 0.1147
1.2893 1.2893 2.0230 2.0230 2.5160 2.5160 2.8411 2.8411
3.1215 3.1215 3.2576 3.2576 4.0572 4.0572 4.3043 4.3043
4.3600 4.3600 4.6852 4.6852 5.8193 5.8193 5.9744 5.9744
8.0229 8.0229 8.6459 8.6459 8.7212 8.7212 9.2889 9.2889
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.1667 0.1744-0.0000 ( 2280 PWs) bands (ev):
-8.0081 -8.0081 -7.6527 -7.6527 -6.8233 -6.8233 -6.3642 -6.3642
-2.5151 -2.5151 -1.5839 -1.5839 -0.7776 -0.7776 -0.1966 -0.1966
1.1498 1.1498 1.7975 1.7975 2.0889 2.0889 3.1829 3.1829
3.5083 3.5083 4.0089 4.0089 4.1267 4.1267 4.2559 4.2559
4.9559 4.9559 5.1659 5.1659 5.6464 5.6464 5.9075 5.9075
7.3183 7.3183 8.0964 8.0964 8.2892 8.2892 8.4753 8.4753
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.1667 0.1744 0.1180 ( 2274 PWs) bands (ev):
-7.9400 -7.9400 -7.7702 -7.7702 -6.6795 -6.6795 -6.4578 -6.4578
-2.3545 -2.3545 -1.9268 -1.9268 -0.5772 -0.5772 -0.3179 -0.3179
1.5427 1.5427 1.8502 1.8502 2.2299 2.2299 2.7881 2.7881
3.3250 3.3250 3.6887 3.6887 4.2628 4.2628 4.3092 4.3092
5.0389 5.0389 5.1645 5.1645 5.4903 5.4903 5.8437 5.8437
7.8875 7.8875 8.0150 8.0150 8.5379 8.5379 8.8443 8.8443
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.1667 0.3489-0.0000 ( 2280 PWs) bands (ev):
-7.5278 -7.5278 -7.2031 -7.2031 -7.0234 -7.0234 -6.6853 -6.6853
-2.6826 -2.6826 -2.0189 -2.0189 -1.4998 -1.4998 -0.9461 -0.9461
1.8306 1.8306 2.0147 2.0147 2.3037 2.3037 2.9341 2.9341
3.1487 3.1487 3.3417 3.3417 4.3095 4.3095 4.7438 4.7438
5.0304 5.0304 5.4084 5.4084 5.6531 5.6531 5.7669 5.7669
7.4775 7.4775 8.0834 8.0834 8.3009 8.3009 8.9726 8.9726
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.1667 0.3489 0.1180 ( 2270 PWs) bands (ev):
-7.4746 -7.4746 -7.3339 -7.3339 -6.8909 -6.8909 -6.7434 -6.7434
-2.5204 -2.5204 -2.1701 -2.1701 -1.4422 -1.4422 -1.1435 -1.1435
2.0328 2.0328 2.1310 2.1310 2.6003 2.6003 2.8390 2.8390
3.0027 3.0027 3.6820 3.6820 3.8631 3.8631 4.4828 4.4828
5.0084 5.0084 5.2426 5.2426 5.4752 5.4752 5.6677 5.6677
8.0262 8.0262 8.3834 8.3834 8.7126 8.7126 8.9500 8.9501
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.3333-0.0000-0.0000 ( 2273 PWs) bands (ev):
-7.6289 -7.6289 -7.3280 -7.3280 -6.6081 -6.6081 -6.3594 -6.3594
-2.6425 -2.6425 -2.0406 -2.0406 -1.3936 -1.3936 -0.8262 -0.8262
1.5031 1.5031 2.5297 2.5297 2.8924 2.8924 3.1944 3.1944
3.2787 3.2787 3.3754 3.3754 4.0957 4.0957 4.5302 4.5302
4.6324 4.6324 5.0604 5.0604 5.3673 5.3673 5.5669 5.5669
7.0468 7.0468 7.5977 7.5977 7.7390 7.7390 8.1579 8.1581
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.3333-0.0000 0.1180 ( 2266 PWs) bands (ev):
-7.5689 -7.5689 -7.4235 -7.4235 -6.5236 -6.5236 -6.4043 -6.4043
-2.5272 -2.5272 -2.2330 -2.2330 -1.2617 -1.2617 -0.9790 -0.9790
1.8993 1.8993 2.6051 2.6051 2.6987 2.6987 2.8752 2.8752
3.5178 3.5178 3.7090 3.7090 4.0680 4.0680 4.2279 4.2279
4.4295 4.4295 4.8120 4.8120 5.2838 5.2838 5.4525 5.4525
7.2176 7.2176 7.5495 7.5495 8.1020 8.1020 8.3198 8.3198
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.3333 0.1744-0.0000 ( 2259 PWs) bands (ev):
-7.4751 -7.4751 -7.1919 -7.1919 -6.6115 -6.6115 -6.3823 -6.3823
-2.5733 -2.5733 -1.8709 -1.8709 -1.3790 -1.3790 -1.0209 -1.0209
1.3717 1.3717 1.6775 1.6775 1.7746 1.7746 2.5924 2.5924
3.3164 3.3164 3.6893 3.6893 3.8419 3.8419 4.1966 4.1966
4.3850 4.3850 5.0414 5.0414 5.1613 5.1613 5.3085 5.3085
7.1472 7.1472 7.8242 7.8242 8.3602 8.3602 8.5781 8.5781
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.3333 0.1744 0.1180 ( 2268 PWs) bands (ev):
-7.4192 -7.4192 -7.2829 -7.2829 -6.5332 -6.5332 -6.4239 -6.4239
-2.4342 -2.4342 -2.0954 -2.0954 -1.2806 -1.2806 -1.1091 -1.1091
1.4426 1.4426 1.5875 1.5875 2.2792 2.2792 2.5889 2.5889
3.1208 3.1208 3.3817 3.3817 3.9132 3.9132 4.1981 4.1981
4.3580 4.3580 4.5469 4.5469 5.2725 5.2725 5.4433 5.4433
7.7750 7.7750 7.9356 7.9356 8.3858 8.3858 8.6227 8.6227
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.3333 0.3489-0.0000 ( 2272 PWs) bands (ev):
-7.0963 -7.0963 -6.8590 -6.8590 -6.7390 -6.7390 -6.5323 -6.5323
-2.3343 -2.3343 -1.7980 -1.7980 -1.5032 -1.5032 -1.2338 -1.2338
0.8759 0.8759 1.3957 1.3957 1.4600 1.4600 2.0614 2.0614
2.3531 2.3531 3.0344 3.0344 3.2005 3.2005 3.8000 3.8000
3.9886 3.9886 4.3354 4.3354 5.0726 5.0726 5.2399 5.2399
7.7139 7.7139 9.0658 9.0658 9.5708 9.5709 10.0082 10.0082
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.3333 0.3489 0.1180 ( 2265 PWs) bands (ev):
-7.0560 -7.0560 -6.9520 -6.9520 -6.6544 -6.6544 -6.5657 -6.5657
-2.2101 -2.2101 -1.9411 -1.9411 -1.4494 -1.4494 -1.3134 -1.3134
0.9991 0.9991 1.2624 1.2624 1.5810 1.5810 1.9520 1.9520
2.4977 2.4977 2.9900 2.9900 3.1246 3.1246 3.6869 3.6869
4.0679 4.0679 4.5686 4.5686 4.8638 4.8638 5.1960 5.1960
8.3751 8.3751 8.9347 8.9347 9.5365 9.5365 9.6526 9.6526
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.5000 0.0000 0.0000 ( 2236 PWs) bands (ev):
-6.8838 -6.8838 -6.8838 -6.8838 -6.7698 -6.7698 -6.7698 -6.7698
-2.4864 -2.4864 -2.4864 -2.4864 -1.7842 -1.7842 -1.7842 -1.7842
2.3599 2.3599 2.3599 2.3599 3.3665 3.3665 3.3665 3.3665
3.6627 3.6627 3.6627 3.6627 4.1959 4.1959 4.1959 4.1959
4.7603 4.7603 4.7603 4.7603 5.0265 5.0265 5.0265 5.0265
7.3770 7.3770 7.3770 7.3770 7.4773 7.4773 7.4773 7.4773
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.5000 0.0000 0.1180 ( 2258 PWs) bands (ev):
-6.8566 -6.8566 -6.8566 -6.8566 -6.7997 -6.7997 -6.7997 -6.7997
-2.3316 -2.3316 -2.3316 -2.3316 -1.9849 -1.9849 -1.9849 -1.9849
2.7054 2.7054 2.7054 2.7054 3.2257 3.2257 3.2257 3.2257
3.7543 3.7543 3.7543 3.7543 4.0768 4.0768 4.0768 4.0768
4.6591 4.6591 4.6591 4.6591 4.7120 4.7120 4.7120 4.7120
7.5982 7.5982 7.5982 7.5982 7.6805 7.6805 7.6805 7.6805
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.5000 0.1744 0.0000 ( 2252 PWs) bands (ev):
-6.8034 -6.8034 -6.8034 -6.8034 -6.7081 -6.7081 -6.7078 -6.7078
-2.3044 -2.3044 -2.3028 -2.3028 -1.7241 -1.7241 -1.7204 -1.7204
1.8784 1.8784 1.9339 1.9339 2.2849 2.2849 2.3554 2.3554
2.9597 2.9597 3.0931 3.0931 3.6180 3.6180 3.6182 3.6182
4.3211 4.3211 4.4308 4.4308 5.2608 5.2608 5.3781 5.3781
7.3459 7.3459 7.4207 7.4207 8.5951 8.5951 8.6270 8.6270
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.5000 0.1744 0.1180 ( 2258 PWs) bands (ev):
-6.7805 -6.7805 -6.7804 -6.7804 -6.7328 -6.7328 -6.7326 -6.7326
-2.1735 -2.1735 -2.1725 -2.1725 -1.8856 -1.8856 -1.8834 -1.8834
1.9992 1.9992 2.0527 2.0527 2.2540 2.2540 2.3218 2.3218
3.0110 3.0110 3.1234 3.1234 3.5911 3.5911 3.6507 3.6507
4.3877 4.3877 4.4130 4.4130 4.9455 4.9455 4.9901 4.9901
7.9586 7.9586 7.9894 7.9894 8.4945 8.4945 8.5110 8.5110
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.5000 0.3489 0.0000 ( 2252 PWs) bands (ev):
-6.6555 -6.6555 -6.6553 -6.6553 -6.6101 -6.6101 -6.6097 -6.6097
-1.9172 -1.9172 -1.9132 -1.9132 -1.6704 -1.6704 -1.6640 -1.6640
1.0066 1.0066 1.0295 1.0295 1.4827 1.4827 1.4925 1.4925
2.3520 2.3520 2.3576 2.3576 2.9819 2.9819 3.0231 3.0231
3.8667 3.8667 3.9224 3.9224 4.7980 4.7980 4.8576 4.8576
8.7566 8.7566 8.8555 8.8555 9.7223 9.7223 9.8411 9.8411
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.5000 0.3489 0.1180 ( 2252 PWs) bands (ev):
-6.6443 -6.6443 -6.6443 -6.6443 -6.6214 -6.6214 -6.6213 -6.6213
-1.8619 -1.8619 -1.8593 -1.8593 -1.7371 -1.7371 -1.7328 -1.7328
1.1731 1.1731 1.1979 1.1979 1.5029 1.5029 1.5280 1.5280
2.1605 2.1605 2.1883 2.1883 2.6101 2.6101 2.6396 2.6396
4.3735 4.3735 4.3992 4.3992 4.8811 4.8811 4.9027 4.9027
8.6954 8.6954 8.7325 8.7325 9.2321 9.2321 9.2838 9.2838
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.1667 0.0000 0.1180 ( 2283 PWs) bands (ev):
-8.1218 -8.1218 -7.9449 -7.9449 -6.6542 -6.6542 -6.3956 -6.3956
-2.0932 -2.0932 -1.7972 -1.7972 0.0919 0.0919 0.1147 0.1147
1.2893 1.2893 2.0230 2.0230 2.5160 2.5160 2.8411 2.8411
3.1215 3.1215 3.2576 3.2576 4.0572 4.0572 4.3043 4.3043
4.3600 4.3600 4.6852 4.6852 5.8193 5.8193 5.9744 5.9744
8.0229 8.0229 8.6459 8.6459 8.7212 8.7212 9.2889 9.2889
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.1667-0.1744 0.1180 ( 2274 PWs) bands (ev):
-7.9400 -7.9400 -7.7702 -7.7702 -6.6795 -6.6795 -6.4578 -6.4578
-2.3545 -2.3545 -1.9268 -1.9268 -0.5772 -0.5772 -0.3179 -0.3179
1.5427 1.5427 1.8502 1.8502 2.2299 2.2299 2.7881 2.7881
3.3250 3.3250 3.6887 3.6887 4.2628 4.2628 4.3092 4.3092
5.0389 5.0389 5.1645 5.1645 5.4903 5.4903 5.8437 5.8437
7.8875 7.8875 8.0150 8.0150 8.5379 8.5379 8.8443 8.8443
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.1667-0.3489 0.1180 ( 2270 PWs) bands (ev):
-7.4746 -7.4746 -7.3339 -7.3339 -6.8909 -6.8909 -6.7434 -6.7434
-2.5204 -2.5204 -2.1701 -2.1701 -1.4422 -1.4422 -1.1435 -1.1435
2.0328 2.0328 2.1310 2.1310 2.6003 2.6003 2.8390 2.8390
3.0027 3.0027 3.6820 3.6820 3.8631 3.8631 4.4828 4.4828
5.0084 5.0084 5.2426 5.2426 5.4752 5.4752 5.6677 5.6677
8.0262 8.0262 8.3834 8.3834 8.7126 8.7126 8.9500 8.9501
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.3333 0.0000 0.1180 ( 2266 PWs) bands (ev):
-7.5689 -7.5689 -7.4235 -7.4235 -6.5236 -6.5236 -6.4043 -6.4043
-2.5272 -2.5272 -2.2330 -2.2330 -1.2617 -1.2617 -0.9790 -0.9790
1.8993 1.8993 2.6051 2.6051 2.6987 2.6987 2.8752 2.8752
3.5178 3.5178 3.7090 3.7090 4.0680 4.0680 4.2279 4.2279
4.4295 4.4295 4.8120 4.8120 5.2838 5.2838 5.4525 5.4525
7.2176 7.2176 7.5495 7.5495 8.1020 8.1020 8.3198 8.3198
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.3333-0.1744 0.1180 ( 2268 PWs) bands (ev):
-7.4192 -7.4192 -7.2829 -7.2829 -6.5332 -6.5332 -6.4239 -6.4239
-2.4342 -2.4342 -2.0954 -2.0954 -1.2806 -1.2806 -1.1091 -1.1091
1.4426 1.4426 1.5875 1.5875 2.2792 2.2792 2.5889 2.5889
3.1208 3.1208 3.3817 3.3817 3.9132 3.9132 4.1981 4.1981
4.3580 4.3580 4.5469 4.5469 5.2725 5.2725 5.4433 5.4433
7.7750 7.7750 7.9356 7.9356 8.3858 8.3858 8.6227 8.6227
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k =-0.3333-0.3489 0.1180 ( 2265 PWs) bands (ev):
-7.0560 -7.0560 -6.9520 -6.9520 -6.6544 -6.6544 -6.5657 -6.5657
-2.2101 -2.2101 -1.9411 -1.9411 -1.4494 -1.4494 -1.3134 -1.3134
0.9991 0.9991 1.2624 1.2624 1.5810 1.5810 1.9520 1.9520
2.4977 2.4977 2.9900 2.9900 3.1246 3.1246 3.6869 3.6869
4.0679 4.0679 4.5686 4.5686 4.8638 4.8638 5.1960 5.1960
8.3751 8.3751 8.9347 8.9347 9.5365 9.5365 9.6526 9.6526
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
the Fermi energy is 6.5745 ev
! total energy = -130.57058962 Ry
Harris-Foulkes estimate = -130.57058962 Ry
estimated scf accuracy < 8.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 19.89573783 Ry
hartree contribution = 8.89556507 Ry
xc contribution = -52.01416261 Ry
ewald contribution = -107.34772992 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 8 iterations
Writing output data file GeSe.save
init_run : 0.62s CPU 0.67s WALL ( 1 calls)
electrons : 15.43s CPU 15.88s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.54s CPU 0.58s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 13.75s CPU 14.12s WALL ( 9 calls)
sum_band : 1.60s CPU 1.64s WALL ( 9 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 9 calls)
v_h : 0.00s CPU 0.00s WALL ( 9 calls)
v_xc : 0.00s CPU 0.01s WALL ( 9 calls)
newd : 0.03s CPU 0.04s WALL ( 9 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 570 calls)
cegterg : 13.46s CPU 13.73s WALL ( 270 calls)
Called by sum_band:
sum_band:bec : 0.14s CPU 0.16s WALL ( 270 calls)
addusdens : 0.01s CPU 0.02s WALL ( 9 calls)
Called by *egterg:
h_psi : 7.29s CPU 7.59s WALL ( 1078 calls)
s_psi : 0.34s CPU 0.39s WALL ( 1078 calls)
g_psi : 0.03s CPU 0.02s WALL ( 778 calls)
cdiaghg : 5.10s CPU 4.99s WALL ( 1018 calls)
cegterg:over : 0.46s CPU 0.43s WALL ( 778 calls)
cegterg:upda : 0.28s CPU 0.28s WALL ( 778 calls)
cegterg:last : 0.08s CPU 0.13s WALL ( 270 calls)
cdiaghg:chol : 0.23s CPU 0.27s WALL ( 1018 calls)
cdiaghg:inve : 0.11s CPU 0.17s WALL ( 1018 calls)
cdiaghg:para : 0.20s CPU 0.27s WALL ( 2036 calls)
Called by h_psi:
h_psi:vloc : 6.18s CPU 6.53s WALL ( 1078 calls)
h_psi:vnl : 1.09s CPU 1.05s WALL ( 1078 calls)
add_vuspsi : 0.40s CPU 0.42s WALL ( 1078 calls)
General routines
calbec : 0.87s CPU 0.82s WALL ( 1348 calls)
fft : 0.02s CPU 0.03s WALL ( 273 calls)
ffts : 0.01s CPU 0.01s WALL ( 72 calls)
fftw : 6.97s CPU 7.35s WALL ( 172288 calls)
interpolate : 0.02s CPU 0.02s WALL ( 72 calls)
Parallel routines
fft_scatter : 3.52s CPU 3.72s WALL ( 172633 calls)
PWSCF : 17.58s CPU 18.79s WALL
This run was terminated on: 18:52:36 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=