Program PWSCF v.5.4.0 starts on 22Mar2017 at 2: 0:41
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 & OpenMP), running on 144 processor cores
Number of MPI processes: 72
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 72
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 band group will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 35 17 5 1566 547 82
Max 37 18 7 1572 568 89
Sum 2553 1281 365 112915 40103 6173
bravais-lattice index = 14
lattice parameter (alat) = 9.8870 a.u.
unit-cell volume = 1131.6418 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
number of electrons = 64.00
number of Kohn-Sham states= 76
kinetic-energy cutoff = 41.0000 Ry
charge density cutoff = 327.0000 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)= 9.887046 celldm(2)= 1.000000 celldm(3)= 1.170872
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 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.170872 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 0.854065 )
PseudoPot. # 1 for S read from file:
/users/gautes/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 C read from file:
/users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3
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 1073 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
S 6.00 32.06500 S( 1.00)
C 4.00 12.01070 C( 1.00)
8 Sym. Ops. (no inversion) found ( 6 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 [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5854358 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( -0.2500000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.2927179 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.2500000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2927179 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5854358 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.2500000 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2927179 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( -0.2500000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.2927179 )
double point group D_4 (422)
there are 7 classes and 2 irreducible representations
the character table:
E -E 2C4 -2C4 C2 2C2' 2C2''
-C2 -2C2' -2C2'
G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00
G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C4 7 8
90 deg rotation - cart. axis [0,0,-1]
-2C4 -7 -8
90 deg rotation - cart. axis [0,0,-1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
2C2' -2C2' 3 -3 4 -4
180 deg rotation - cart. axis [0,1,0]
2C2''-2C2' 5 -5 6 -6
180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000
k( 2) = ( 0.0000000 0.0000000 0.2135162), wk = 0.0200000
k( 3) = ( 0.0000000 0.0000000 -0.4270323), wk = 0.0100000
k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000
k( 5) = ( 0.0000000 0.2000000 0.2135162), wk = 0.0800000
k( 6) = ( 0.0000000 0.2000000 -0.4270323), wk = 0.0400000
k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000
k( 8) = ( 0.0000000 0.4000000 0.2135162), wk = 0.0800000
k( 9) = ( 0.0000000 0.4000000 -0.4270323), wk = 0.0400000
k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000
k( 11) = ( 0.2000000 0.2000000 0.2135162), wk = 0.0800000
k( 12) = ( 0.2000000 0.2000000 -0.4270323), wk = 0.0400000
k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000
k( 14) = ( 0.2000000 0.4000000 0.2135162), wk = 0.1600000
k( 15) = ( 0.2000000 0.4000000 -0.4270323), wk = 0.0800000
k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000
k( 17) = ( 0.4000000 0.4000000 0.2135162), wk = 0.0800000
k( 18) = ( 0.4000000 0.4000000 -0.4270323), wk = 0.0400000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000
k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000
k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000
k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000
k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000
k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000
k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000
k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000
k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000
k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000
k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000
k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000
k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000
k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000
k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000
k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000
Dense grid: 112915 G-vectors FFT dimensions: ( 60, 60, 72)
Smooth grid: 40103 G-vectors FFT dimensions: ( 45, 45, 48)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.17 Mb ( 144, 76)
NL pseudopotentials 0.36 Mb ( 72, 328)
Each V/rho on FFT grid 0.05 Mb ( 3600)
Each G-vector array 0.01 Mb ( 1567)
G-vector shells 0.01 Mb ( 801)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.67 Mb ( 144, 304)
Each subspace H/S matrix 0.04 Mb ( 50, 50)
Each <psi_i|beta_j> matrix 0.76 Mb ( 328, 2, 76)
Arrays for rho mixing 0.44 Mb ( 3600, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 63.99958, renormalised to 64.00000
Starting wfc are 96 randomized atomic wfcs
total cpu time spent up to now is 4.4 secs
per-process dynamical memory: 9.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.57E-04, avg # of iterations = 1.9
total cpu time spent up to now is 16.3 secs
total energy = -216.36145225 Ry
Harris-Foulkes estimate = -216.48828255 Ry
estimated scf accuracy < 0.30012157 Ry
iteration # 2 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.69E-04, avg # of iterations = 2.9
total cpu time spent up to now is 22.6 secs
total energy = -216.37851236 Ry
Harris-Foulkes estimate = -216.43500468 Ry
estimated scf accuracy < 0.09784625 Ry
iteration # 3 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.53E-04, avg # of iterations = 4.7
total cpu time spent up to now is 30.4 secs
total energy = -216.40436337 Ry
Harris-Foulkes estimate = -216.42250265 Ry
estimated scf accuracy < 0.04064579 Ry
iteration # 4 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.35E-05, avg # of iterations = 2.4
total cpu time spent up to now is 36.7 secs
total energy = -216.41263358 Ry
Harris-Foulkes estimate = -216.41280385 Ry
estimated scf accuracy < 0.00048150 Ry
iteration # 5 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.52E-07, avg # of iterations = 7.5
total cpu time spent up to now is 47.0 secs
total energy = -216.41291364 Ry
Harris-Foulkes estimate = -216.41294090 Ry
estimated scf accuracy < 0.00007848 Ry
iteration # 6 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.23E-07, avg # of iterations = 2.0
total cpu time spent up to now is 53.4 secs
total energy = -216.41292290 Ry
Harris-Foulkes estimate = -216.41292415 Ry
estimated scf accuracy < 0.00000355 Ry
iteration # 7 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.55E-09, avg # of iterations = 3.2
total cpu time spent up to now is 61.0 secs
total energy = -216.41292464 Ry
Harris-Foulkes estimate = -216.41292487 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 8 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-09, avg # of iterations = 2.0
total cpu time spent up to now is 66.4 secs
total energy = -216.41292471 Ry
Harris-Foulkes estimate = -216.41292472 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.27E-11, avg # of iterations = 3.1
total cpu time spent up to now is 73.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5051 PWs) bands (ev):
-9.9850 -9.9850 -8.1498 -8.1498 -8.1486 -8.1486 -5.7461 -5.7461
-5.5591 -5.5591 -5.5589 -5.5589 -4.8923 -4.8923 -4.8809 -4.8809
-4.6600 -4.6600 -1.5673 -1.5673 -1.5657 -1.5657 0.0464 0.0464
0.3872 0.3872 0.5245 0.5245 0.5338 0.5338 1.5778 1.5778
1.9751 1.9751 2.5555 2.5555 2.8170 2.8170 2.8315 2.8315
3.8317 3.8317 4.9084 4.9084 4.9089 4.9089 5.4002 5.4002
5.9854 5.9854 6.4755 6.4755 6.5124 6.5124 6.5156 6.5156
8.2108 8.2108 8.2666 8.2666 8.8033 8.8033 8.8497 8.8497
9.6851 9.6851 9.7004 9.7004 10.4084 10.4084 10.4917 10.4917
10.9342 10.9342 11.3834 11.3835
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.0000 0.2135 ( 5008 PWs) bands (ev):
-9.8357 -9.8355 -8.8067 -8.8059 -7.5173 -7.5159 -6.1584 -6.1568
-5.6996 -5.6993 -5.2133 -5.2131 -5.1058 -5.1056 -5.0007 -5.0005
-4.0766 -4.0754 -2.3998 -2.3997 -0.8441 -0.8407 -0.1568 -0.1529
0.1726 0.1794 1.0244 1.0399 1.0895 1.0964 1.1390 1.1479
1.7653 1.7838 2.8972 2.9185 2.9672 2.9685 3.0688 3.0692
3.9761 3.9862 4.6041 4.6076 4.6926 4.7080 5.6349 5.6425
5.6607 5.6618 6.1200 6.1351 6.2952 6.3211 6.5898 6.5965
7.6994 7.7279 7.9066 7.9128 8.1628 8.2157 8.4895 8.4949
9.2373 9.2752 9.8089 9.8260 10.4911 10.4911 11.2588 11.2673
11.3204 11.3271 11.5650 11.5857
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.0000-0.4270 ( 4968 PWs) bands (ev):
-9.4141 -9.4141 -9.4136 -9.4136 -6.8563 -6.8563 -6.8547 -6.8547
-5.4946 -5.4946 -5.4943 -5.4943 -5.0146 -5.0146 -5.0146 -5.0146
-3.2570 -3.2570 -3.2560 -3.2560 -0.3621 -0.3621 -0.3585 -0.3585
0.4460 0.4460 0.4541 0.4541 1.2982 1.2982 1.3146 1.3146
2.4281 2.4281 2.4297 2.4297 3.4592 3.4592 3.4764 3.4764
4.2868 4.2868 4.2966 4.2966 4.4582 4.4582 4.4616 4.4616
5.9659 5.9659 5.9774 5.9774 6.6071 6.6071 6.6308 6.6308
7.2700 7.2700 7.2916 7.2916 8.0430 8.0430 8.0736 8.0736
9.2944 9.2944 9.3244 9.3244 11.1146 11.1146 11.1197 11.1197
11.4615 11.4615 11.4733 11.4733
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.2000-0.0000 ( 5018 PWs) bands (ev):
-9.8426 -9.8426 -8.3407 -8.3406 -8.0165 -8.0161 -6.5008 -6.4996
-5.4979 -5.4979 -5.0348 -5.0348 -4.9674 -4.9672 -4.9548 -4.9546
-4.5166 -4.5158 -1.8359 -1.8356 -1.1704 -1.1699 -0.3341 -0.3333
0.1851 0.1932 0.6450 0.6512 1.0550 1.0667 1.3433 1.3581
2.4696 2.4759 2.4971 2.5138 2.6980 2.7103 2.9728 2.9917
3.9464 3.9531 4.9589 4.9655 5.1989 5.2039 5.2484 5.2567
6.1843 6.1998 6.3970 6.4032 6.5423 6.5545 6.7036 6.7071
7.4282 7.4301 8.1118 8.1246 8.3984 8.4078 8.6518 8.6557
9.7710 9.7790 9.8877 9.8888 10.6126 10.6238 10.6415 10.6509
10.6742 10.6878 11.1410 11.1453
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.2000 0.2135 ( 5003 PWs) bands (ev):
-9.6992 -9.6990 -8.7564 -8.7557 -7.6568 -7.6556 -6.6854 -6.6844
-5.5908 -5.5904 -5.1311 -5.1310 -5.0452 -5.0450 -4.9246 -4.9245
-4.0325 -4.0314 -2.4235 -2.4233 -0.7316 -0.7287 -0.3174 -0.3126
0.4399 0.4474 0.6093 0.6206 1.0919 1.0991 1.4279 1.4343
2.3478 2.3548 2.7442 2.7586 2.8316 2.8533 3.3446 3.3555
4.0600 4.0738 4.4676 4.4691 4.6472 4.6562 5.4509 5.4584
5.8660 5.8708 6.1692 6.1761 6.4203 6.4349 6.7769 6.7838
7.1014 7.1063 7.7190 7.7518 8.0917 8.1234 8.4568 8.4581
9.4090 9.4324 10.0690 10.0895 10.3789 10.3853 10.9621 10.9827
11.1539 11.1670 11.4500 11.4654
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.2000-0.4270 ( 4992 PWs) bands (ev):
-9.3007 -9.3007 -9.3003 -9.3003 -7.1502 -7.1502 -7.1489 -7.1489
-5.4976 -5.4976 -5.4971 -5.4971 -4.9016 -4.9016 -4.9013 -4.9013
-3.2569 -3.2569 -3.2560 -3.2560 -0.3306 -0.3306 -0.3254 -0.3254
0.5625 0.5625 0.5733 0.5733 1.2671 1.2671 1.2835 1.2835
2.7632 2.7632 2.7757 2.7757 3.4365 3.4365 3.4551 3.4551
4.0377 4.0377 4.0443 4.0443 4.5147 4.5147 4.5177 4.5177
5.8992 5.8992 5.9206 5.9206 6.5202 6.5202 6.5422 6.5422
7.1920 7.1920 7.2139 7.2139 8.1914 8.1914 8.2193 8.2193
9.5834 9.5834 9.6043 9.6043 10.5422 10.5422 10.5552 10.5552
11.6366 11.6366 11.6520 11.6520
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.4000-0.0000 ( 5004 PWs) bands (ev):
-9.4377 -9.4377 -8.8607 -8.8606 -7.6448 -7.6439 -7.1210 -7.1197
-5.3657 -5.3656 -5.3002 -5.3000 -5.1274 -5.1272 -5.0630 -5.0630
-3.5414 -3.5406 -2.5788 -2.5781 -0.7467 -0.7465 -0.6955 -0.6938
0.3839 0.3971 0.8432 0.8595 1.1644 1.1777 1.3298 1.3479
2.6110 2.6227 2.9462 2.9585 3.0623 3.0661 3.2674 3.2690
3.8731 3.8764 4.4790 4.4805 5.0853 5.0889 5.2740 5.2784
6.1756 6.1854 6.3666 6.3846 6.8161 6.8262 7.0918 7.0974
7.6269 7.6460 7.6802 7.7130 7.7828 7.8045 8.2374 8.2520
9.6578 9.6694 9.8549 9.8650 10.3236 10.3279 10.5844 10.5862
11.1628 11.1663 11.3030 11.3178
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.4000 0.2135 ( 5019 PWs) bands (ev):
-9.3221 -9.3220 -8.8708 -8.8706 -7.7363 -7.7358 -7.3154 -7.3147
-5.4792 -5.4790 -5.1517 -5.1515 -5.0360 -5.0359 -5.0109 -5.0108
-3.5183 -3.5176 -2.8609 -2.8604 -0.4695 -0.4683 -0.3738 -0.3720
0.4567 0.4677 0.7242 0.7373 1.1537 1.1641 1.4870 1.4975
2.8765 2.8953 2.9755 2.9869 3.2719 3.2800 3.4162 3.4205
3.8887 3.9031 4.2516 4.2645 4.5946 4.6072 4.8670 4.8855
5.9843 5.9997 6.1950 6.2045 6.5193 6.5410 6.9182 6.9223
7.2721 7.2895 7.4265 7.4311 7.7851 7.8031 7.9176 7.9456
9.8571 9.8788 10.1484 10.1566 10.3708 10.3857 10.8716 10.8816
11.0867 11.0940 11.3927 11.3999
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.4000-0.4270 ( 5000 PWs) bands (ev):
-9.0496 -9.0496 -9.0494 -9.0494 -7.6584 -7.6584 -7.6578 -7.6578
-5.2938 -5.2938 -5.2934 -5.2934 -4.9858 -4.9858 -4.9853 -4.9853
-3.2609 -3.2609 -3.2604 -3.2604 -0.2236 -0.2236 -0.2212 -0.2212
0.8119 0.8119 0.8188 0.8188 1.2333 1.2333 1.2429 1.2429
3.1124 3.1124 3.1203 3.1203 3.5626 3.5626 3.5727 3.5727
3.9524 3.9524 3.9638 3.9638 4.2796 4.2796 4.2879 4.2879
5.9977 5.9977 6.0108 6.0108 6.2540 6.2540 6.2644 6.2644
7.1393 7.1393 7.1486 7.1486 7.8332 7.8332 7.8542 7.8542
10.2308 10.2308 10.2420 10.2420 10.5263 10.5263 10.5412 10.5412
11.6489 11.6489 11.6558 11.6559
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.2000 0.2000-0.0000 ( 5018 PWs) bands (ev):
-9.7015 -9.7014 -8.2731 -8.2726 -8.1377 -8.1376 -6.7714 -6.7703
-5.6095 -5.6093 -5.1668 -5.1667 -5.0695 -5.0694 -4.9836 -4.9835
-4.0349 -4.0345 -1.5143 -1.5130 -1.4733 -1.4696 -0.7602 -0.7596
0.4425 0.4489 0.9525 0.9641 1.0446 1.0643 1.4298 1.4419
2.4312 2.4485 2.4941 2.4956 2.9256 2.9558 2.9938 2.9988
4.1947 4.2044 5.1381 5.1426 5.2180 5.2284 5.3428 5.3549
6.2414 6.2528 6.3560 6.3580 6.5113 6.5192 6.7770 6.7816
7.1721 7.1832 7.4262 7.4421 8.3146 8.3265 8.4817 8.5012
9.5768 9.5798 10.1015 10.1234 10.4097 10.4159 10.6293 10.6433
10.6845 10.6920 11.5443 11.5729
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.2000 0.2000 0.2135 ( 5013 PWs) bands (ev):
-9.5636 -9.5634 -8.6842 -8.6835 -7.7723 -7.7712 -6.9353 -6.9344
-5.7007 -5.7005 -5.2941 -5.2939 -5.0126 -5.0123 -4.9953 -4.9953
-3.6769 -3.6763 -2.3034 -2.3028 -0.8414 -0.8385 -0.5066 -0.5032
0.6723 0.6775 0.7282 0.7381 1.1974 1.2095 1.4643 1.4753
2.5837 2.6001 2.7560 2.7618 2.9377 2.9438 3.2538 3.2605
4.1395 4.1545 4.4778 4.4861 4.6359 4.6445 5.4270 5.4341
5.9138 5.9211 6.2837 6.2987 6.3694 6.3907 6.7276 6.7411
6.9800 6.9870 7.3480 7.3696 8.0788 8.1049 8.4438 8.4481
9.4803 9.4948 9.9836 10.0005 10.3696 10.3792 10.6466 10.6635
11.1031 11.1114 11.4871 11.4942
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.2000 0.2000-0.4270 ( 5032 PWs) bands (ev):
-9.1853 -9.1853 -9.1849 -9.1849 -7.3234 -7.3234 -7.3223 -7.3223
-5.6421 -5.6421 -5.6417 -5.6417 -4.9184 -4.9184 -4.9180 -4.9180
-3.0424 -3.0424 -3.0414 -3.0414 -0.4178 -0.4178 -0.4125 -0.4125
0.7537 0.7537 0.7658 0.7658 1.3194 1.3194 1.3343 1.3343
3.0680 3.0680 3.0826 3.0826 3.3798 3.3798 3.3987 3.3987
3.8858 3.8858 3.8917 3.8917 4.3574 4.3574 4.3599 4.3599
5.9010 5.9010 5.9210 5.9210 6.4704 6.4704 6.4944 6.4944
7.2532 7.2532 7.2752 7.2752 8.2398 8.2398 8.2665 8.2665
9.7848 9.7848 9.8019 9.8019 10.1067 10.1067 10.1202 10.1202
11.5603 11.5603 11.5713 11.5713
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.2000 0.4000-0.0000 ( 5022 PWs) bands (ev):
-9.3009 -9.3008 -8.7337 -8.7336 -7.8121 -7.8115 -7.2920 -7.2910
-5.5512 -5.5510 -5.4427 -5.4426 -5.1636 -5.1635 -5.1008 -5.1007
-3.1448 -3.1445 -2.2497 -2.2493 -1.1734 -1.1703 -1.0932 -1.0928
0.8140 0.8251 1.1452 1.1576 1.3628 1.3725 1.4777 1.4878
2.4655 2.4739 2.6271 2.6427 3.1386 3.1581 3.4880 3.4968
4.2592 4.2689 4.6364 4.6369 5.0984 5.1011 5.2531 5.2568
6.3262 6.3368 6.4548 6.4673 6.7273 6.7336 6.9515 6.9613
7.2055 7.2166 7.4791 7.4998 7.6915 7.7126 8.0536 8.0647
9.4012 9.4078 9.8247 9.8348 10.1218 10.1284 10.3261 10.3379
11.2262 11.2354 11.5256 11.5414
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.2000 0.4000 0.2135 ( 5016 PWs) bands (ev):
-9.1890 -9.1888 -8.7463 -8.7460 -7.8422 -7.8417 -7.4355 -7.4348
-5.6856 -5.6855 -5.4316 -5.4313 -5.1751 -5.1750 -5.0802 -5.0802
-3.0158 -3.0155 -2.4926 -2.4919 -0.8401 -0.8374 -0.6904 -0.6889
0.8459 0.8571 1.0309 1.0439 1.3670 1.3753 1.5995 1.6096
2.7417 2.7468 2.7880 2.8026 3.2226 3.2412 3.5818 3.5893
4.0281 4.0382 4.4020 4.4162 4.6635 4.6724 4.8833 4.8960
5.9544 5.9697 6.2561 6.2671 6.3171 6.3189 6.7786 6.7864
7.1762 7.1881 7.3674 7.3764 7.7857 7.8067 7.9115 7.9170
9.6245 9.6337 9.8783 9.8847 10.1664 10.1753 10.5755 10.5877
11.3413 11.3444 11.6232 11.6282
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.2000 0.4000-0.4270 ( 5030 PWs) bands (ev):
-8.9250 -8.9250 -8.9247 -8.9247 -7.7218 -7.7218 -7.7212 -7.7212
-5.5909 -5.5909 -5.5905 -5.5905 -5.1612 -5.1612 -5.1608 -5.1608
-2.7399 -2.7399 -2.7391 -2.7391 -0.4642 -0.4642 -0.4618 -0.4618
1.0635 1.0635 1.0718 1.0718 1.3697 1.3697 1.3788 1.3788
3.2838 3.2838 3.2920 3.2920 3.5304 3.5304 3.5396 3.5396
3.7927 3.7927 3.7998 3.7998 4.1592 4.1592 4.1701 4.1701
5.9232 5.9232 5.9414 5.9414 6.2656 6.2656 6.2799 6.2799
7.2303 7.2303 7.2412 7.2412 7.9199 7.9199 7.9367 7.9367
9.8715 9.8715 9.8821 9.8821 10.3455 10.3455 10.3565 10.3565
11.7310 11.7310 11.7429 11.7429
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.4000 0.4000-0.0000 ( 5006 PWs) bands (ev):
-8.9194 -8.9194 -8.5064 -8.5061 -8.1423 -8.1422 -7.7478 -7.7474
-5.6747 -5.6746 -5.6432 -5.6432 -5.1738 -5.1738 -5.1321 -5.1320
-2.5159 -2.5153 -2.0226 -2.0223 -1.6503 -1.6499 -1.5240 -1.5219
1.4596 1.4621 1.5524 1.5715 1.6418 1.6508 1.9393 1.9438
2.1656 2.1663 2.5225 2.5428 3.1905 3.2100 3.4181 3.4205
4.5761 4.5846 4.8452 4.8522 4.9259 4.9313 5.1164 5.1165
6.5043 6.5076 6.5589 6.5614 6.8974 6.9053 7.0133 7.0169
7.0338 7.0368 7.1133 7.1346 7.5182 7.5235 7.7426 7.7528
9.1602 9.1659 9.4125 9.4189 9.7922 9.8015 9.9084 9.9149
11.4809 11.4850 11.6553 11.6605
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.4000 0.4000 0.2135 ( 5027 PWs) bands (ev):
-8.8239 -8.8238 -8.4928 -8.4923 -8.1198 -8.1194 -7.8066 -7.8062
-5.8130 -5.8128 -5.6911 -5.6908 -5.3552 -5.3550 -5.2712 -5.2711
-2.2505 -2.2498 -2.0244 -2.0237 -1.2441 -1.2413 -1.1598 -1.1596
1.2954 1.3064 1.4689 1.4794 1.6562 1.6642 1.8599 1.8676
2.5270 2.5327 2.6581 2.6763 3.3366 3.3575 3.4964 3.5008
4.3616 4.3691 4.5661 4.5670 4.6751 4.6769 4.7778 4.7794
5.9013 5.9049 6.0475 6.0529 6.2622 6.2817 6.6683 6.6777
7.1046 7.1090 7.3833 7.3992 7.5225 7.5404 7.7368 7.7515
9.4307 9.4386 9.5947 9.6019 9.9693 9.9802 10.2354 10.2452
11.8179 11.8217 11.9236 11.9274
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.4000 0.4000-0.4270 ( 5022 PWs) bands (ev):
-8.6105 -8.6105 -8.6102 -8.6102 -7.9779 -7.9779 -7.9775 -7.9775
-5.7993 -5.7993 -5.7990 -5.7990 -5.5009 -5.5009 -5.5007 -5.5007
-1.9367 -1.9367 -1.9357 -1.9357 -0.8750 -0.8750 -0.8734 -0.8734
1.3795 1.3795 1.3852 1.3852 1.5523 1.5523 1.5578 1.5578
3.2972 3.2972 3.3022 3.3022 3.4313 3.4313 3.4331 3.4331
3.9125 3.9125 3.9156 3.9156 4.2850 4.2850 4.2887 4.2887
5.6971 5.6971 5.7056 5.7056 6.0641 6.0641 6.0662 6.0662
7.2550 7.2550 7.2677 7.2677 7.7177 7.7177 7.7289 7.7289
9.8190 9.8190 9.8332 9.8332 10.2419 10.2419 10.2594 10.2594
11.9664 11.9664 11.9747 11.9747
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
the Fermi energy is 8.9970 ev
! total energy = -216.41292472 Ry
Harris-Foulkes estimate = -216.41292473 Ry
estimated scf accuracy < 7.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 21.96008631 Ry
hartree contribution = 24.15693830 Ry
xc contribution = -58.86461940 Ry
ewald contribution = -203.66532992 Ry
smearing contrib. (-TS) = -0.00000001 Ry
convergence has been achieved in 9 iterations
Writing output data file CS2.save
init_run : 5.19s CPU 2.79s WALL ( 1 calls)
electrons : 122.29s CPU 69.45s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.13s CPU 2.16s WALL ( 1 calls)
potinit : 0.14s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 101.19s CPU 58.06s WALL ( 10 calls)
sum_band : 17.19s CPU 9.32s WALL ( 10 calls)
v_of_rho : 0.08s CPU 0.05s WALL ( 10 calls)
v_h : 0.01s CPU 0.01s WALL ( 10 calls)
v_xc : 0.08s CPU 0.04s WALL ( 10 calls)
newd : 3.98s CPU 2.10s WALL ( 10 calls)
mix_rho : 0.08s CPU 0.04s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.29s CPU 0.20s WALL ( 378 calls)
cegterg : 98.72s CPU 56.74s WALL ( 180 calls)
Called by sum_band:
sum_band:bec : 5.65s CPU 2.86s WALL ( 180 calls)
addusdens : 0.56s CPU 0.38s WALL ( 10 calls)
Called by *egterg:
h_psi : 63.11s CPU 35.46s WALL ( 790 calls)
s_psi : 6.16s CPU 3.24s WALL ( 790 calls)
g_psi : 0.06s CPU 0.02s WALL ( 592 calls)
cdiaghg : 26.14s CPU 16.01s WALL ( 754 calls)
cegterg:over : 3.03s CPU 1.65s WALL ( 592 calls)
cegterg:upda : 1.54s CPU 0.89s WALL ( 592 calls)
cegterg:last : 0.46s CPU 0.29s WALL ( 180 calls)
cdiaghg:chol : 1.14s CPU 0.70s WALL ( 754 calls)
cdiaghg:inve : 0.69s CPU 0.44s WALL ( 754 calls)
cdiaghg:para : 1.34s CPU 0.88s WALL ( 1508 calls)
Called by h_psi:
h_psi:vloc : 50.24s CPU 28.68s WALL ( 790 calls)
h_psi:vnl : 12.83s CPU 6.75s WALL ( 790 calls)
add_vuspsi : 7.88s CPU 4.15s WALL ( 790 calls)
General routines
calbec : 6.59s CPU 3.47s WALL ( 970 calls)
fft : 0.33s CPU 0.18s WALL ( 304 calls)
ffts : 0.06s CPU 0.04s WALL ( 80 calls)
fftw : 57.24s CPU 32.63s WALL ( 186288 calls)
interpolate : 0.14s CPU 0.07s WALL ( 80 calls)
Parallel routines
fft_scatter : 39.44s CPU 22.34s WALL ( 186672 calls)
PWSCF : 2m11.27s CPU 1m16.99s WALL
This run was terminated on: 2: 1:58 22Mar2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=