Program PWSCF v.5.4.0 starts on 21Mar2017 at 20:55:34
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
file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
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 51 31 8 2488 1194 175
Max 52 32 9 2495 1221 182
Sum 3707 2281 645 179305 86919 12933
bravais-lattice index = 14
lattice parameter (alat) = 14.7688 a.u.
unit-cell volume = 1821.5037 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 5
number of electrons = 112.00
number of Kohn-Sham states= 134
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 324.0000 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)= 14.768776 celldm(2)= 0.660486 celldm(3)= 0.870446
celldm(4)= 0.180708 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.660486 0.000000 )
a(3) = ( 0.000000 0.157297 0.856116 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.514036 -0.278178 )
b(3) = ( 0.000000 0.000000 1.168066 )
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 H read from file:
/users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF
MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d
Pseudo is Ultrasoft, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for F read from file:
/users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1105 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. # 4 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
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 1095 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. # 5 for N read from file:
/users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e87e56825df8daeb07642eb4d268bcfd
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1085 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)
H 1.00 1.00790 H( 1.00)
F 7.00 18.99840 F( 1.00)
O 6.00 15.99940 O( 1.00)
N 5.00 14.00670 N( 1.00)
2 Sym. Ops. (no inversion) found ( 1 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 )
double point group C_2 (2)
there are 4 classes and 2 irreducible representations
the character table:
E -E C2 -C2
G_3 1.00 -1.00 0.00 0.00
G_4 1.00 -1.00 0.00 0.00
imaginary part
E -E C2 -C2
G_3 0.00 0.00 1.00 -1.00
G_4 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 [1,0,0]
-C2 -2
180 deg rotation - cart. axis [1,0,0] E
Cartesian axes
number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667
k( 2) = ( 0.0000000 0.0000000 0.2920165), wk = 0.0333333
k( 3) = ( 0.0000000 0.0000000 -0.5840329), wk = 0.0166667
k( 4) = ( 0.0000000 0.3028071 -0.0556356), wk = 0.0333333
k( 5) = ( 0.0000000 0.3028071 0.2363809), wk = 0.0333333
k( 6) = ( 0.0000000 0.3028071 -0.6396685), wk = 0.0333333
k( 7) = ( 0.0000000 0.3028071 -0.3476521), wk = 0.0333333
k( 8) = ( 0.0000000 0.6056142 -0.1112712), wk = 0.0333333
k( 9) = ( 0.0000000 0.6056142 0.1807453), wk = 0.0333333
k( 10) = ( 0.0000000 0.6056142 -0.6953041), wk = 0.0333333
k( 11) = ( 0.0000000 0.6056142 -0.4032877), wk = 0.0333333
k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0333333
k( 13) = ( 0.3333333 -0.0000000 0.2920165), wk = 0.0666667
k( 14) = ( 0.3333333 -0.0000000 -0.5840329), wk = 0.0333333
k( 15) = ( 0.3333333 0.3028071 -0.0556356), wk = 0.0666667
k( 16) = ( 0.3333333 0.3028071 0.2363809), wk = 0.0666667
k( 17) = ( 0.3333333 0.3028071 -0.6396685), wk = 0.0666667
k( 18) = ( 0.3333333 0.3028071 -0.3476521), wk = 0.0666667
k( 19) = ( 0.3333333 0.6056142 -0.1112712), wk = 0.0666667
k( 20) = ( 0.3333333 0.6056142 0.1807453), wk = 0.0666667
k( 21) = ( 0.3333333 0.6056142 -0.6953041), wk = 0.0666667
k( 22) = ( 0.3333333 0.6056142 -0.4032877), wk = 0.0666667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0333333
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0166667
k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333
k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333
k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0333333
k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0333333
k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333
k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333
k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0333333
k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0333333
k( 12) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0333333
k( 13) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0666667
k( 14) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0333333
k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0666667
k( 16) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667
k( 17) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0666667
k( 18) = ( 0.3333333 0.2000000 -0.2500000), wk = 0.0666667
k( 19) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0666667
k( 20) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667
k( 21) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0666667
k( 22) = ( 0.3333333 0.4000000 -0.2500000), wk = 0.0666667
Dense grid: 179305 G-vectors FFT dimensions: ( 90, 60, 75)
Smooth grid: 86919 G-vectors FFT dimensions: ( 72, 45, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.64 Mb ( 314, 134)
NL pseudopotentials 0.80 Mb ( 157, 336)
Each V/rho on FFT grid 0.16 Mb ( 10800)
Each G-vector array 0.02 Mb ( 2492)
G-vector shells 0.02 Mb ( 2387)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.57 Mb ( 314, 536)
Each subspace H/S matrix 0.12 Mb ( 89, 89)
Each <psi_i|beta_j> matrix 1.37 Mb ( 336, 2, 134)
Arrays for rho mixing 1.32 Mb ( 10800, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 111.99983, renormalised to 112.00000
Starting wfc are 148 randomized atomic wfcs
total cpu time spent up to now is 9.2 secs
per-process dynamical memory: 9.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
total cpu time spent up to now is 36.1 secs
total energy = -577.44073819 Ry
Harris-Foulkes estimate = -581.14071833 Ry
estimated scf accuracy < 5.11701339 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.57E-03, avg # of iterations = 3.5
total cpu time spent up to now is 59.1 secs
total energy = -578.32406386 Ry
Harris-Foulkes estimate = -581.07507651 Ry
estimated scf accuracy < 5.66929548 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.57E-03, avg # of iterations = 3.0
total cpu time spent up to now is 74.7 secs
total energy = -579.21215778 Ry
Harris-Foulkes estimate = -579.27978749 Ry
estimated scf accuracy < 0.15276392 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-04, avg # of iterations = 4.2
total cpu time spent up to now is 102.9 secs
total energy = -579.58305841 Ry
Harris-Foulkes estimate = -579.67062944 Ry
estimated scf accuracy < 0.23636159 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-04, avg # of iterations = 2.0
total cpu time spent up to now is 116.5 secs
total energy = -579.57887514 Ry
Harris-Foulkes estimate = -579.60113754 Ry
estimated scf accuracy < 0.05062378 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.52E-05, avg # of iterations = 4.0
total cpu time spent up to now is 140.8 secs
total energy = -579.60553634 Ry
Harris-Foulkes estimate = -579.61052270 Ry
estimated scf accuracy < 0.01282371 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-05, avg # of iterations = 1.8
total cpu time spent up to now is 154.8 secs
total energy = -579.60558927 Ry
Harris-Foulkes estimate = -579.60664131 Ry
estimated scf accuracy < 0.00212962 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-06, avg # of iterations = 4.8
total cpu time spent up to now is 180.5 secs
total energy = -579.60726898 Ry
Harris-Foulkes estimate = -579.60779650 Ry
estimated scf accuracy < 0.00161526 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-06, avg # of iterations = 1.0
total cpu time spent up to now is 193.9 secs
total energy = -579.60718613 Ry
Harris-Foulkes estimate = -579.60735098 Ry
estimated scf accuracy < 0.00042825 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.82E-07, avg # of iterations = 3.0
total cpu time spent up to now is 213.7 secs
total energy = -579.60737936 Ry
Harris-Foulkes estimate = -579.60739711 Ry
estimated scf accuracy < 0.00004568 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.08E-08, avg # of iterations = 1.0
total cpu time spent up to now is 226.8 secs
total energy = -579.60738158 Ry
Harris-Foulkes estimate = -579.60738312 Ry
estimated scf accuracy < 0.00000709 Ry
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.33E-09, avg # of iterations = 4.0
total cpu time spent up to now is 251.7 secs
total energy = -579.60738602 Ry
Harris-Foulkes estimate = -579.60738613 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 13 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-10, avg # of iterations = 3.4
total cpu time spent up to now is 267.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10855 PWs) bands (ev):
-25.2096 -25.2096 -25.1737 -25.1737 -25.0240 -25.0240 -25.0213 -25.0213
-21.3774 -21.3774 -21.3769 -21.3769 -20.9862 -20.9862 -20.9431 -20.9431
-18.9907 -18.9907 -18.9751 -18.9751 -18.8229 -18.8229 -18.8126 -18.8126
-18.2705 -18.2705 -18.2342 -18.2342 -10.8372 -10.8372 -10.8093 -10.8093
-10.6667 -10.6667 -10.5846 -10.5846 -8.0411 -8.0411 -7.9950 -7.9950
-7.7440 -7.7440 -7.7381 -7.7381 -5.8440 -5.8440 -5.6558 -5.6558
-5.5391 -5.5391 -5.3858 -5.3858 -5.0426 -5.0426 -4.9759 -4.9759
-4.9486 -4.9486 -4.8856 -4.8856 -4.1309 -4.1309 -3.9459 -3.9459
-3.7889 -3.7889 -3.7434 -3.7434 -3.4835 -3.4835 -3.3544 -3.3544
-3.2509 -3.2509 -3.1474 -3.1474 -2.7365 -2.7365 -2.4035 -2.4035
-2.2060 -2.2060 -2.1089 -2.1089 -1.9669 -1.9669 -1.7976 -1.7976
-1.6535 -1.6535 -1.6315 -1.6315 -1.1693 -1.1693 -1.1491 -1.1491
-0.9289 -0.9289 -0.8984 -0.8984 -0.5599 -0.5599 -0.5380 -0.5380
-0.4427 -0.4427 -0.4232 -0.4232 -0.2378 -0.2378 -0.2351 -0.2351
6.4961 6.4961 7.5131 7.5131 7.6515 7.6515 7.9000 7.9000
8.2007 8.2007 8.2384 8.2384 8.2642 8.2642 8.8918 8.8918
9.1365 9.1365 9.2706 9.2706 9.4932 9.4932
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
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 0.0000 0.0000
k = 0.0000 0.0000 0.2920 ( 10846 PWs) bands (ev):
-25.1951 -25.1951 -25.1678 -25.1678 -25.0353 -25.0353 -25.0327 -25.0327
-21.3812 -21.3812 -21.3642 -21.3642 -20.9880 -20.9880 -20.9476 -20.9475
-18.9893 -18.9893 -18.9759 -18.9759 -18.8231 -18.8231 -18.8122 -18.8121
-18.2656 -18.2653 -18.2396 -18.2393 -10.8639 -10.8635 -10.8006 -10.8003
-10.6526 -10.6522 -10.5881 -10.5879 -8.0210 -8.0204 -7.9783 -7.9777
-7.7821 -7.7817 -7.7407 -7.7401 -5.8263 -5.8259 -5.6458 -5.6446
-5.5226 -5.5204 -5.3984 -5.3970 -5.0379 -5.0358 -4.9933 -4.9847
-4.9665 -4.9562 -4.9130 -4.9123 -4.1039 -4.1010 -3.9415 -3.9395
-3.7907 -3.7845 -3.7566 -3.7530 -3.4559 -3.4533 -3.3470 -3.3445
-3.2284 -3.2250 -3.1580 -3.1578 -2.7607 -2.7564 -2.3959 -2.3929
-2.2489 -2.2444 -2.0834 -2.0803 -1.9847 -1.9815 -1.8075 -1.8070
-1.6683 -1.6638 -1.6426 -1.6393 -1.1710 -1.1708 -1.1410 -1.1408
-0.9375 -0.9372 -0.8626 -0.8618 -0.5797 -0.5783 -0.5608 -0.5598
-0.4462 -0.4447 -0.3978 -0.3954 -0.2577 -0.2553 -0.2351 -0.2335
6.7710 6.7715 7.4787 7.4835 7.6480 7.6548 7.9253 7.9306
8.1155 8.1300 8.2200 8.2235 8.3082 8.3270 8.8059 8.8150
9.0196 9.0270 9.2233 9.2325 9.4708 9.4718
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
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 0.0000 0.0000
k = 0.0000 0.0000-0.5840 ( 10824 PWs) bands (ev):
-25.1696 -25.1696 -25.1695 -25.1695 -25.0490 -25.0490 -25.0448 -25.0448
-21.3801 -21.3801 -21.3564 -21.3564 -20.9897 -20.9897 -20.9523 -20.9523
-18.9877 -18.9877 -18.9769 -18.9769 -18.8233 -18.8233 -18.8117 -18.8117
-18.2554 -18.2554 -18.2497 -18.2497 -10.8784 -10.8784 -10.8043 -10.8043
-10.6346 -10.6346 -10.5940 -10.5940 -7.9899 -7.9899 -7.9654 -7.9654
-7.8136 -7.8136 -7.7547 -7.7547 -5.8084 -5.8084 -5.6398 -5.6398
-5.4854 -5.4854 -5.4196 -5.4196 -5.0383 -5.0383 -5.0029 -5.0029
-4.9627 -4.9627 -4.9453 -4.9453 -4.0681 -4.0681 -3.9554 -3.9554
-3.7941 -3.7941 -3.7543 -3.7543 -3.4309 -3.4309 -3.3321 -3.3321
-3.1740 -3.1740 -3.1653 -3.1653 -2.7072 -2.7072 -2.5867 -2.5867
-2.1310 -2.1310 -2.0925 -2.0925 -2.0101 -2.0101 -1.8246 -1.8246
-1.6817 -1.6817 -1.6442 -1.6442 -1.1725 -1.1725 -1.1320 -1.1320
-0.9355 -0.9355 -0.8297 -0.8297 -0.6014 -0.6014 -0.5775 -0.5775
-0.4422 -0.4422 -0.3822 -0.3822 -0.2716 -0.2716 -0.2370 -0.2370
7.2916 7.2916 7.4062 7.4062 7.5207 7.5207 7.9565 7.9565
8.0444 8.0444 8.1275 8.1275 8.4423 8.4423 8.5084 8.5084
9.0713 9.0713 9.1540 9.1540 9.4528 9.4528
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
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 0.0000 0.0000
k = 0.0000 0.3028-0.0556 ( 10874 PWs) bands (ev):
-25.2055 -25.2055 -25.1750 -25.1750 -25.0232 -25.0232 -25.0210 -25.0210
-21.3823 -21.3822 -21.3547 -21.3546 -20.9842 -20.9842 -20.9489 -20.9489
-19.0073 -19.0066 -18.9840 -18.9835 -18.8246 -18.8242 -18.8150 -18.8145
-18.2901 -18.2890 -18.2441 -18.2432 -10.8012 -10.8005 -10.7958 -10.7957
-10.6245 -10.6240 -10.5419 -10.5415 -8.0511 -8.0508 -7.9983 -7.9978
-7.7506 -7.7505 -7.7248 -7.7247 -5.8197 -5.8188 -5.6418 -5.6408
-5.5274 -5.5263 -5.4367 -5.4353 -5.0461 -5.0436 -4.9971 -4.9912
-4.9250 -4.9205 -4.8734 -4.8704 -4.1266 -4.1246 -3.9225 -3.9186
-3.8516 -3.8435 -3.7493 -3.7455 -3.5217 -3.5142 -3.3720 -3.3691
-3.2829 -3.2763 -3.1913 -3.1868 -2.6773 -2.6758 -2.4147 -2.4114
-2.2525 -2.2491 -2.1221 -2.1169 -2.0178 -2.0136 -1.8307 -1.8277
-1.7030 -1.6972 -1.6177 -1.6127 -1.1868 -1.1852 -1.1371 -1.1368
-0.9372 -0.9371 -0.8615 -0.8602 -0.5687 -0.5660 -0.5057 -0.5045
-0.4816 -0.4793 -0.3945 -0.3897 -0.2484 -0.2441 -0.1888 -0.1878
6.7513 6.7518 7.4796 7.4803 7.6461 7.6481 7.8962 7.9003
8.2237 8.2248 8.2480 8.2547 8.2883 8.2965 8.7849 8.7912
9.0195 9.0263 9.3554 9.3610 9.4708 9.4765
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
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 0.0000 0.0000
k = 0.0000 0.3028 0.2364 ( 10878 PWs) bands (ev):
-25.1943 -25.1943 -25.1658 -25.1658 -25.0352 -25.0352 -25.0315 -25.0315
-21.3672 -21.3671 -21.3611 -21.3610 -20.9878 -20.9877 -20.9513 -20.9513
-19.0056 -19.0049 -18.9862 -18.9857 -18.8255 -18.8248 -18.8140 -18.8137
-18.2832 -18.2818 -18.2506 -18.2501 -10.8362 -10.8355 -10.7967 -10.7966
-10.5902 -10.5895 -10.5461 -10.5457 -8.0373 -8.0369 -7.9733 -7.9723
-7.7674 -7.7672 -7.7451 -7.7444 -5.8086 -5.8070 -5.6161 -5.6145
-5.5134 -5.5099 -5.4679 -5.4655 -5.0676 -5.0662 -4.9752 -4.9751
-4.9276 -4.9272 -4.9018 -4.9011 -4.0843 -4.0814 -3.9698 -3.9621
-3.8205 -3.8185 -3.7513 -3.7487 -3.5080 -3.5022 -3.3299 -3.3276
-3.2626 -3.2611 -3.2112 -3.2094 -2.7787 -2.7748 -2.3628 -2.3607
-2.3022 -2.2964 -2.0666 -2.0636 -1.9999 -1.9972 -1.8405 -1.8377
-1.7045 -1.7030 -1.6438 -1.6425 -1.1697 -1.1677 -1.1291 -1.1279
-0.9107 -0.9094 -0.8907 -0.8905 -0.5918 -0.5892 -0.5115 -0.5096
-0.4492 -0.4486 -0.4181 -0.4137 -0.2497 -0.2468 -0.1945 -0.1938
6.9214 6.9225 7.5219 7.5223 7.6459 7.6503 7.8384 7.8450
8.1410 8.1527 8.2149 8.2229 8.3391 8.3580 8.8270 8.8304
9.0300 9.0355 9.1632 9.1678 9.4519 9.4576
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
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 0.0000 0.0000
k = 0.0000 0.3028-0.6397 ( 10870 PWs) bands (ev):
-25.1722 -25.1722 -25.1639 -25.1639 -25.0491 -25.0491 -25.0438 -25.0438
-21.3695 -21.3694 -21.3497 -21.3496 -20.9893 -20.9893 -20.9563 -20.9563
-19.0019 -19.0012 -18.9898 -18.9893 -18.8242 -18.8235 -18.8149 -18.8149
-18.2678 -18.2668 -18.2659 -18.2649 -10.8467 -10.8461 -10.8015 -10.8014
-10.5743 -10.5740 -10.5535 -10.5529 -8.0040 -8.0036 -7.9657 -7.9652
-7.8047 -7.8046 -7.7510 -7.7507 -5.7952 -5.7931 -5.6085 -5.6068
-5.5085 -5.5057 -5.4569 -5.4530 -5.0656 -5.0563 -5.0333 -5.0213
-4.9349 -4.9324 -4.8950 -4.8892 -4.0696 -4.0687 -3.9549 -3.9441
-3.8323 -3.8300 -3.7185 -3.7140 -3.5001 -3.4931 -3.3557 -3.3537
-3.2340 -3.2277 -3.2245 -3.2189 -2.7269 -2.7226 -2.5148 -2.5107
-2.2045 -2.1998 -2.1056 -2.1046 -2.0133 -2.0094 -1.8645 -1.8622
-1.6922 -1.6894 -1.6366 -1.6339 -1.1940 -1.1913 -1.1144 -1.1133
-0.9378 -0.9370 -0.8306 -0.8300 -0.5967 -0.5933 -0.5276 -0.5258
-0.4479 -0.4470 -0.3917 -0.3882 -0.2497 -0.2482 -0.2234 -0.2220
7.3649 7.3697 7.4873 7.4977 7.5202 7.5320 7.9148 7.9209
8.0555 8.0625 8.1454 8.1468 8.4658 8.4855 8.6208 8.6335
8.9370 8.9404 9.0986 9.1033 9.4283 9.4317
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
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 0.0000 0.0000
k = 0.0000 0.3028-0.3477 ( 10857 PWs) bands (ev):
-25.1890 -25.1890 -25.1709 -25.1709 -25.0354 -25.0354 -25.0316 -25.0316
-21.3808 -21.3807 -21.3472 -21.3472 -20.9856 -20.9856 -20.9539 -20.9539
-19.0045 -19.0038 -18.9868 -18.9863 -18.8230 -18.8226 -18.8162 -18.8159
-18.2832 -18.2826 -18.2507 -18.2494 -10.8252 -10.8247 -10.7887 -10.7883
-10.6124 -10.6122 -10.5440 -10.5434 -8.0214 -8.0209 -7.9932 -7.9926
-7.7838 -7.7834 -7.7300 -7.7292 -5.8059 -5.8044 -5.6304 -5.6300
-5.5261 -5.5245 -5.4299 -5.4272 -5.0417 -5.0344 -5.0070 -4.9972
-4.9725 -4.9716 -4.8656 -4.8602 -4.1100 -4.1095 -3.8997 -3.8919
-3.8605 -3.8528 -3.7206 -3.7138 -3.5120 -3.5025 -3.3961 -3.3933
-3.2711 -3.2650 -3.2038 -3.2004 -2.6439 -2.6410 -2.4711 -2.4701
-2.1969 -2.1947 -2.1719 -2.1693 -2.0468 -2.0437 -1.8463 -1.8438
-1.6955 -1.6888 -1.6087 -1.6037 -1.2048 -1.2025 -1.1297 -1.1291
-0.9475 -0.9472 -0.8180 -0.8171 -0.5740 -0.5707 -0.5254 -0.5240
-0.4753 -0.4734 -0.3681 -0.3638 -0.2529 -0.2486 -0.2151 -0.2135
7.0373 7.0382 7.4441 7.4490 7.6457 7.6479 7.9501 7.9551
8.1369 8.1460 8.2139 8.2194 8.3749 8.3902 8.7512 8.7547
8.8613 8.8670 9.2644 9.2715 9.4440 9.4471
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
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 0.0000 0.0000
k = 0.0000 0.6056-0.1113 ( 10892 PWs) bands (ev):
-25.1974 -25.1974 -25.1784 -25.1784 -25.0219 -25.0219 -25.0206 -25.0206
-21.3769 -21.3769 -21.3310 -21.3309 -20.9791 -20.9791 -20.9610 -20.9610
-19.0311 -19.0307 -19.0013 -19.0010 -18.8273 -18.8271 -18.8183 -18.8180
-18.3187 -18.3180 -18.2598 -18.2592 -10.7748 -10.7748 -10.7636 -10.7633
-10.5249 -10.5247 -10.4772 -10.4770 -8.0649 -8.0648 -8.0084 -8.0081
-7.7543 -7.7543 -7.7094 -7.7093 -5.7503 -5.7495 -5.6560 -5.6545
-5.5145 -5.5137 -5.4964 -5.4958 -5.0533 -5.0520 -5.0240 -5.0219
-4.8677 -4.8641 -4.8464 -4.8425 -4.1222 -4.1203 -3.9326 -3.9262
-3.8585 -3.8567 -3.7780 -3.7737 -3.6155 -3.6136 -3.3862 -3.3805
-3.3224 -3.3134 -3.2883 -3.2828 -2.5457 -2.5439 -2.4406 -2.4380
-2.2975 -2.2949 -2.1862 -2.1820 -2.0968 -2.0938 -1.8744 -1.8727
-1.7679 -1.7655 -1.6002 -1.5986 -1.1849 -1.1838 -1.1397 -1.1391
-0.9602 -0.9595 -0.8083 -0.8076 -0.5541 -0.5508 -0.5160 -0.5132
-0.4723 -0.4718 -0.3320 -0.3280 -0.2523 -0.2485 -0.1414 -0.1413
7.2579 7.2594 7.4291 7.4297 7.5624 7.5672 7.8811 7.8824
8.2417 8.2428 8.2543 8.2564 8.5192 8.5264 8.5501 8.5518
9.0670 9.0711 9.2564 9.2630 9.4856 9.4882
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
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 0.0000 0.0000
k = 0.0000 0.6056 0.1807 ( 10903 PWs) bands (ev):
-25.1881 -25.1881 -25.1672 -25.1672 -25.0351 -25.0351 -25.0299 -25.0299
-21.3633 -21.3632 -21.3359 -21.3358 -20.9836 -20.9836 -20.9622 -20.9622
-19.0283 -19.0279 -19.0055 -19.0051 -18.8274 -18.8267 -18.8182 -18.8181
-18.3096 -18.3083 -18.2680 -18.2678 -10.7879 -10.7877 -10.7855 -10.7849
-10.5049 -10.5044 -10.4677 -10.4675 -8.0517 -8.0514 -7.9845 -7.9835
-7.7638 -7.7636 -7.7329 -7.7319 -5.7419 -5.7405 -5.6355 -5.6335
-5.5590 -5.5570 -5.4663 -5.4659 -5.0800 -5.0788 -4.9772 -4.9746
-4.9315 -4.9300 -4.8270 -4.8249 -4.0906 -4.0878 -3.9317 -3.9203
-3.8798 -3.8746 -3.7640 -3.7606 -3.5921 -3.5876 -3.3738 -3.3646
-3.3265 -3.3221 -3.3169 -3.3125 -2.6964 -2.6944 -2.3576 -2.3560
-2.3117 -2.3080 -2.1534 -2.1479 -2.0548 -2.0508 -1.8797 -1.8774
-1.7499 -1.7468 -1.6177 -1.6144 -1.1896 -1.1883 -1.1360 -1.1352
-0.9455 -0.9438 -0.8324 -0.8320 -0.5785 -0.5744 -0.5027 -0.4994
-0.4525 -0.4520 -0.3581 -0.3538 -0.2352 -0.2329 -0.1559 -0.1542
7.3096 7.3114 7.5054 7.5063 7.6083 7.6134 7.7999 7.8085
8.1859 8.1894 8.2435 8.2494 8.5056 8.5169 8.6306 8.6330
8.9874 8.9885 9.1751 9.1821 9.4337 9.4364
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
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 0.0000 0.0000
k = 0.0000 0.6056-0.6953 ( 10900 PWs) bands (ev):
-25.1721 -25.1721 -25.1589 -25.1589 -25.0491 -25.0491 -25.0423 -25.0423
-21.3497 -21.3496 -21.3404 -21.3403 -20.9868 -20.9867 -20.9653 -20.9652
-19.0240 -19.0236 -19.0109 -19.0106 -18.8247 -18.8239 -18.8210 -18.8207
-18.2904 -18.2901 -18.2860 -18.2851 -10.8038 -10.8032 -10.7938 -10.7936
-10.4820 -10.4817 -10.4722 -10.4720 -8.0267 -8.0264 -7.9688 -7.9685
-7.7879 -7.7878 -7.7467 -7.7466 -5.7357 -5.7337 -5.6296 -5.6282
-5.5683 -5.5673 -5.4456 -5.4443 -5.0795 -5.0778 -5.0016 -4.9991
-4.9467 -4.9463 -4.8121 -4.8104 -4.0961 -4.0932 -3.8927 -3.8876
-3.8589 -3.8542 -3.7601 -3.7547 -3.5477 -3.5433 -3.4534 -3.4503
-3.3540 -3.3504 -3.2857 -3.2850 -2.7298 -2.7284 -2.3871 -2.3842
-2.2783 -2.2760 -2.1531 -2.1523 -2.0543 -2.0516 -1.8902 -1.8891
-1.7066 -1.7056 -1.6246 -1.6235 -1.2281 -1.2263 -1.1121 -1.1110
-0.9293 -0.9289 -0.8457 -0.8452 -0.5702 -0.5685 -0.4951 -0.4943
-0.4369 -0.4368 -0.3782 -0.3755 -0.2234 -0.2218 -0.1787 -0.1783
7.4739 7.4762 7.5467 7.5488 7.5990 7.6076 7.8127 7.8211
8.1108 8.1135 8.2098 8.2123 8.5743 8.5818 8.7659 8.7699
8.9010 8.9056 8.9421 8.9436 9.3950 9.3988
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
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 0.0000 0.0000
k = 0.0000 0.6056-0.4033 ( 10894 PWs) bands (ev):
-25.1835 -25.1835 -25.1717 -25.1717 -25.0352 -25.0352 -25.0300 -25.0300
-21.3686 -21.3686 -21.3303 -21.3303 -20.9819 -20.9818 -20.9643 -20.9642
-19.0283 -19.0278 -19.0052 -19.0049 -18.8247 -18.8244 -18.8210 -18.8203
-18.3098 -18.3095 -18.2678 -18.2666 -10.7909 -10.7904 -10.7744 -10.7744
-10.5041 -10.5040 -10.4772 -10.4769 -8.0425 -8.0424 -7.9961 -7.9952
-7.7740 -7.7737 -7.7233 -7.7224 -5.7443 -5.7430 -5.6372 -5.6361
-5.5600 -5.5597 -5.4561 -5.4541 -5.0714 -5.0686 -4.9828 -4.9796
-4.9512 -4.9481 -4.8117 -4.8076 -4.1127 -4.1100 -3.9070 -3.8991
-3.8269 -3.8208 -3.8019 -3.7927 -3.5860 -3.5835 -3.4329 -3.4236
-3.3219 -3.3168 -3.2965 -3.2929 -2.6004 -2.5989 -2.4482 -2.4447
-2.2658 -2.2646 -2.1991 -2.1974 -2.0716 -2.0681 -1.8949 -1.8940
-1.7386 -1.7326 -1.6029 -1.5978 -1.2236 -1.2222 -1.1179 -1.1168
-0.9551 -0.9545 -0.7985 -0.7978 -0.5457 -0.5424 -0.5272 -0.5230
-0.4671 -0.4664 -0.3358 -0.3336 -0.2441 -0.2414 -0.1614 -0.1598
7.4013 7.4084 7.4610 7.4686 7.5592 7.5661 7.8731 7.8828
8.1751 8.1795 8.2447 8.2495 8.5651 8.5733 8.6293 8.6304
8.9944 9.0019 9.1060 9.1085 9.4078 9.4093
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
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 0.0000 0.0000
k = 0.3333-0.0000-0.0000 ( 10863 PWs) bands (ev):
-25.2010 -25.2010 -25.1831 -25.1831 -25.0229 -25.0229 -25.0217 -25.0217
-21.3772 -21.3772 -21.3770 -21.3770 -20.9756 -20.9756 -20.9540 -20.9540
-18.9870 -18.9869 -18.9792 -18.9792 -18.8202 -18.8200 -18.8150 -18.8149
-18.2614 -18.2611 -18.2432 -18.2429 -10.8356 -10.8351 -10.8208 -10.8203
-10.6414 -10.6408 -10.6011 -10.6006 -8.0289 -8.0288 -8.0057 -8.0055
-7.7433 -7.7425 -7.7405 -7.7397 -5.8193 -5.8180 -5.7291 -5.7275
-5.4892 -5.4892 -5.4116 -5.4116 -5.0206 -5.0184 -4.9927 -4.9898
-4.9363 -4.9332 -4.9018 -4.8982 -4.0596 -4.0530 -3.8977 -3.8930
-3.8898 -3.8813 -3.7945 -3.7908 -3.4420 -3.4410 -3.3769 -3.3715
-3.2291 -3.2259 -3.1868 -3.1839 -2.6142 -2.6090 -2.4294 -2.4270
-2.2304 -2.2285 -2.1204 -2.1194 -1.9066 -1.9018 -1.8556 -1.8538
-1.6780 -1.6775 -1.6679 -1.6663 -1.1628 -1.1614 -1.1495 -1.1486
-0.9173 -0.9171 -0.9010 -0.9005 -0.5777 -0.5766 -0.5713 -0.5689
-0.4202 -0.4197 -0.4189 -0.4176 -0.2351 -0.2337 -0.2334 -0.2322
6.8279 6.8282 7.4470 7.4497 7.6107 7.6130 7.8133 7.8142
8.1191 8.1197 8.1484 8.1491 8.3273 8.3280 8.6105 8.6146
9.1679 9.1717 9.1784 9.1863 9.6890 9.6980
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
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 0.0000 0.0000
k = 0.3333-0.0000 0.2920 ( 10868 PWs) bands (ev):
-25.1884 -25.1884 -25.1747 -25.1747 -25.0346 -25.0346 -25.0332 -25.0332
-21.3771 -21.3771 -21.3686 -21.3686 -20.9778 -20.9778 -20.9576 -20.9576
-18.9863 -18.9862 -18.9796 -18.9795 -18.8201 -18.8200 -18.8146 -18.8145
-18.2590 -18.2587 -18.2460 -18.2457 -10.8496 -10.8494 -10.8178 -10.8176
-10.6357 -10.6353 -10.6034 -10.6030 -8.0096 -8.0090 -7.9882 -7.9876
-7.7716 -7.7710 -7.7509 -7.7503 -5.7955 -5.7941 -5.7068 -5.7052
-5.4964 -5.4958 -5.4312 -5.4304 -5.0159 -5.0132 -4.9870 -4.9833
-4.9505 -4.9445 -4.9202 -4.9170 -4.0316 -4.0260 -3.9124 -3.9049
-3.8553 -3.8500 -3.7992 -3.7968 -3.4421 -3.4398 -3.3799 -3.3750
-3.2011 -3.1994 -3.1692 -3.1686 -2.6662 -2.6627 -2.4896 -2.4877
-2.1977 -2.1957 -2.1216 -2.1197 -1.9514 -1.9483 -1.8474 -1.8461
-1.6768 -1.6748 -1.6496 -1.6471 -1.1626 -1.1616 -1.1452 -1.1445
-0.9248 -0.9237 -0.8880 -0.8865 -0.5853 -0.5845 -0.5742 -0.5733
-0.4173 -0.4163 -0.3971 -0.3949 -0.2468 -0.2457 -0.2344 -0.2336
7.0286 7.0291 7.4668 7.4740 7.6085 7.6185 7.8080 7.8111
8.0870 8.0942 8.1493 8.1542 8.3551 8.3599 8.6032 8.6102
9.0921 9.0953 9.1725 9.1769 9.5921 9.5997
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
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 0.0000 0.0000
k = 0.3333-0.0000-0.5840 ( 10836 PWs) bands (ev):
-25.1691 -25.1691 -25.1691 -25.1691 -25.0485 -25.0485 -25.0464 -25.0464
-21.3745 -21.3744 -21.3626 -21.3626 -20.9801 -20.9801 -20.9614 -20.9614
-18.9854 -18.9853 -18.9800 -18.9799 -18.8200 -18.8200 -18.8142 -18.8141
-18.2540 -18.2540 -18.2511 -18.2511 -10.8582 -10.8582 -10.8206 -10.8206
-10.6280 -10.6279 -10.6072 -10.6071 -7.9827 -7.9827 -7.9703 -7.9702
-7.7988 -7.7983 -7.7694 -7.7689 -5.7700 -5.7687 -5.6846 -5.6834
-5.4905 -5.4892 -5.4620 -5.4612 -5.0181 -5.0131 -4.9900 -4.9820
-4.9502 -4.9437 -4.9427 -4.9380 -3.9907 -3.9862 -3.9290 -3.9234
-3.8227 -3.8219 -3.8115 -3.8114 -3.4377 -3.4348 -3.3814 -3.3773
-3.1635 -3.1624 -3.1579 -3.1556 -2.6738 -2.6716 -2.6131 -2.6096
-2.1543 -2.1528 -2.1315 -2.1285 -1.9605 -1.9602 -1.8622 -1.8617
-1.6674 -1.6645 -1.6443 -1.6411 -1.1610 -1.1602 -1.1408 -1.1406
-0.9288 -0.9267 -0.8791 -0.8766 -0.5909 -0.5901 -0.5794 -0.5783
-0.4090 -0.4073 -0.3831 -0.3808 -0.2543 -0.2533 -0.2389 -0.2378
7.3516 7.3532 7.4279 7.4289 7.6313 7.6320 7.8227 7.8249
8.0224 8.0245 8.0765 8.0797 8.4974 8.5013 8.5098 8.5105
9.0496 9.0551 9.0734 9.0762 9.5302 9.5331
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
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 0.0000 0.0000
k = 0.3333 0.3028-0.0556 ( 10878 PWs) bands (ev):
-25.1982 -25.1982 -25.1829 -25.1829 -25.0224 -25.0224 -25.0213 -25.0213
-21.3754 -21.3753 -21.3616 -21.3615 -20.9755 -20.9755 -20.9579 -20.9579
-19.0019 -19.0012 -18.9902 -18.9897 -18.8218 -18.8214 -18.8171 -18.8166
-18.2783 -18.2772 -18.2553 -18.2543 -10.8051 -10.8042 -10.8008 -10.8001
-10.5995 -10.5989 -10.5591 -10.5585 -8.0373 -8.0370 -8.0107 -8.0103
-7.7444 -7.7440 -7.7315 -7.7310 -5.7945 -5.7930 -5.7110 -5.7093
-5.4986 -5.4975 -5.4469 -5.4459 -5.0255 -5.0248 -5.0038 -5.0008
-4.9126 -4.9116 -4.8834 -4.8810 -4.0557 -4.0509 -3.9201 -3.9143
-3.8794 -3.8744 -3.7972 -3.7951 -3.4805 -3.4763 -3.4057 -3.4033
-3.2599 -3.2587 -3.2200 -3.2159 -2.5840 -2.5808 -2.4325 -2.4296
-2.2522 -2.2496 -2.1508 -2.1494 -1.9672 -1.9635 -1.8781 -1.8751
-1.7095 -1.7065 -1.6656 -1.6641 -1.1736 -1.1719 -1.1384 -1.1376
-0.9131 -0.9120 -0.8692 -0.8678 -0.5700 -0.5682 -0.5426 -0.5407
-0.4541 -0.4521 -0.3968 -0.3943 -0.2346 -0.2321 -0.2031 -0.2022
7.0300 7.0309 7.4982 7.5041 7.5937 7.5975 7.7930 7.7953
8.1421 8.1436 8.1877 8.1901 8.3618 8.3668 8.6544 8.6621
8.9904 8.9939 9.1537 9.1603 9.6584 9.6661
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
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 0.0000 0.0000
k = 0.3333 0.3028 0.2364 ( 10876 PWs) bands (ev):
-25.1874 -25.1874 -25.1732 -25.1732 -25.0341 -25.0341 -25.0322 -25.0322
-21.3655 -21.3654 -21.3624 -21.3623 -20.9790 -20.9790 -20.9608 -20.9607
-19.0012 -19.0006 -18.9915 -18.9910 -18.8220 -18.8215 -18.8162 -18.8159
-18.2749 -18.2737 -18.2586 -18.2578 -10.8272 -10.8266 -10.8073 -10.8070
-10.5793 -10.5786 -10.5572 -10.5566 -8.0214 -8.0208 -7.9893 -7.9885
-7.7609 -7.7605 -7.7496 -7.7490 -5.7736 -5.7718 -5.6851 -5.6832
-5.4992 -5.4978 -5.4775 -5.4763 -5.0355 -5.0330 -4.9767 -4.9736
-4.9307 -4.9275 -4.9039 -4.9032 -4.0280 -4.0227 -3.9426 -3.9341
-3.8707 -3.8647 -3.8035 -3.8009 -3.4600 -3.4567 -3.3843 -3.3813
-3.2452 -3.2418 -3.2104 -3.2072 -2.6703 -2.6683 -2.4867 -2.4848
-2.2223 -2.2190 -2.1409 -2.1397 -1.9801 -1.9759 -1.8768 -1.8740
-1.6854 -1.6838 -1.6586 -1.6561 -1.1529 -1.1512 -1.1331 -1.1316
-0.9098 -0.9086 -0.8869 -0.8860 -0.5857 -0.5842 -0.5515 -0.5504
-0.4240 -0.4221 -0.3970 -0.3949 -0.2396 -0.2375 -0.2116 -0.2107
7.1479 7.1491 7.5212 7.5245 7.6081 7.6104 7.7608 7.7629
8.1215 8.1301 8.1808 8.1826 8.3860 8.3947 8.6697 8.6760
8.9882 8.9943 9.1017 9.1064 9.5865 9.5950
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
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 0.0000 0.0000
k = 0.3333 0.3028-0.6397 ( 10862 PWs) bands (ev):
-25.1698 -25.1698 -25.1657 -25.1657 -25.0481 -25.0481 -25.0455 -25.0454
-21.3646 -21.3645 -21.3547 -21.3546 -20.9811 -20.9811 -20.9646 -20.9646
-18.9993 -18.9987 -18.9933 -18.9928 -18.8214 -18.8208 -18.8167 -18.8165
-18.2671 -18.2663 -18.2659 -18.2651 -10.8346 -10.8340 -10.8119 -10.8116
-10.5715 -10.5712 -10.5610 -10.5605 -7.9935 -7.9931 -7.9742 -7.9738
-7.7910 -7.7906 -7.7641 -7.7637 -5.7568 -5.7548 -5.6642 -5.6625
-5.5020 -5.5013 -5.4697 -5.4679 -5.0320 -5.0253 -4.9850 -4.9789
-4.9635 -4.9618 -4.9126 -4.9104 -4.0008 -3.9986 -3.9243 -3.9154
-3.8582 -3.8556 -3.8050 -3.8009 -3.4690 -3.4650 -3.4049 -3.4030
-3.2265 -3.2216 -3.2077 -3.2066 -2.6670 -2.6646 -2.5648 -2.5610
-2.1884 -2.1860 -2.1310 -2.1294 -1.9804 -1.9777 -1.8978 -1.8958
-1.6866 -1.6851 -1.6468 -1.6446 -1.1723 -1.1698 -1.1301 -1.1294
-0.9362 -0.9348 -0.8794 -0.8780 -0.5803 -0.5778 -0.5490 -0.5474
-0.4087 -0.4070 -0.3857 -0.3832 -0.2350 -0.2336 -0.2191 -0.2175
7.4092 7.4131 7.4938 7.4962 7.6239 7.6242 7.8076 7.8124
8.0441 8.0495 8.1038 8.1065 8.5348 8.5474 8.6531 8.6571
8.9071 8.9108 9.0181 9.0252 9.5329 9.5381
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
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 0.0000 0.0000
k = 0.3333 0.3028-0.3477 ( 10886 PWs) bands (ev):
-25.1844 -25.1844 -25.1753 -25.1753 -25.0346 -25.0346 -25.0326 -25.0326
-21.3726 -21.3726 -21.3559 -21.3558 -20.9775 -20.9775 -20.9617 -20.9617
-19.0004 -18.9997 -18.9916 -18.9910 -18.8211 -18.8206 -18.8177 -18.8173
-18.2748 -18.2739 -18.2585 -18.2574 -10.8183 -10.8178 -10.7999 -10.7995
-10.5940 -10.5937 -10.5600 -10.5595 -8.0132 -8.0126 -7.9988 -7.9982
-7.7708 -7.7700 -7.7438 -7.7430 -5.7778 -5.7761 -5.6912 -5.6894
-5.5016 -5.5005 -5.4420 -5.4401 -5.0226 -5.0186 -4.9913 -4.9889
-4.9604 -4.9567 -4.8928 -4.8897 -4.0329 -4.0301 -3.9022 -3.8941
-3.8683 -3.8632 -3.7995 -3.7960 -3.4887 -3.4835 -3.4220 -3.4193
-3.2421 -3.2400 -3.2200 -3.2165 -2.5948 -2.5920 -2.5029 -2.5014
-2.1855 -2.1840 -2.1545 -2.1531 -1.9922 -1.9916 -1.8912 -1.8888
-1.7062 -1.7030 -1.6518 -1.6489 -1.1879 -1.1855 -1.1412 -1.1403
-0.9346 -0.9331 -0.8654 -0.8638 -0.5670 -0.5649 -0.5390 -0.5380
-0.4405 -0.4391 -0.3828 -0.3802 -0.2300 -0.2275 -0.2096 -0.2089
7.2297 7.2314 7.4843 7.4951 7.6198 7.6292 7.8086 7.8111
8.1093 8.1142 8.1343 8.1382 8.4479 8.4533 8.6743 8.6854
8.9110 8.9139 9.1221 9.1289 9.5887 9.5924
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
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 0.0000 0.0000
k = 0.3333 0.6056-0.1113 ( 10876 PWs) bands (ev):
-25.1927 -25.1927 -25.1832 -25.1832 -25.0215 -25.0215 -25.0208 -25.0208
-21.3656 -21.3656 -21.3426 -21.3426 -20.9747 -20.9746 -20.9656 -20.9656
-19.0242 -19.0239 -19.0094 -19.0091 -18.8245 -18.8242 -18.8199 -18.8196
-18.3035 -18.3028 -18.2741 -18.2734 -10.7740 -10.7739 -10.7685 -10.7682
-10.5115 -10.5112 -10.4878 -10.4875 -8.0506 -8.0502 -8.0221 -8.0217
-7.7428 -7.7421 -7.7205 -7.7197 -5.7434 -5.7423 -5.7033 -5.7019
-5.4977 -5.4969 -5.4844 -5.4840 -5.0475 -5.0466 -5.0324 -5.0302
-4.8563 -4.8544 -4.8438 -4.8417 -4.0870 -4.0835 -3.9877 -3.9860
-3.8401 -3.8361 -3.8006 -3.7994 -3.5337 -3.5283 -3.4258 -3.4210
-3.3236 -3.3196 -3.3026 -3.2988 -2.5001 -2.4994 -2.4443 -2.4419
-2.2728 -2.2708 -2.2126 -2.2096 -2.0539 -2.0526 -1.9413 -1.9401
-1.7490 -1.7477 -1.6652 -1.6648 -1.1711 -1.1702 -1.1447 -1.1444
-0.9085 -0.9079 -0.8226 -0.8218 -0.5388 -0.5364 -0.5113 -0.5099
-0.4702 -0.4693 -0.3796 -0.3778 -0.2200 -0.2180 -0.1657 -0.1644
7.3894 7.3909 7.5146 7.5182 7.5799 7.5843 7.7614 7.7623
8.1881 8.1894 8.2085 8.2104 8.5661 8.5744 8.6748 8.6793
8.9529 8.9598 9.0785 9.0851 9.5554 9.5607
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
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 0.0000 0.0000
k = 0.3333 0.6056 0.1807 ( 10874 PWs) bands (ev):
-25.1831 -25.1830 -25.1726 -25.1726 -25.0336 -25.0336 -25.0310 -25.0310
-21.3562 -21.3561 -21.3424 -21.3424 -20.9788 -20.9788 -20.9681 -20.9681
-19.0233 -19.0230 -19.0120 -19.0116 -18.8244 -18.8239 -18.8197 -18.8196
-18.2986 -18.2977 -18.2778 -18.2775 -10.7895 -10.7893 -10.7881 -10.7877
-10.4945 -10.4941 -10.4760 -10.4757 -8.0347 -8.0343 -8.0010 -8.0002
-7.7552 -7.7547 -7.7397 -7.7388 -5.7267 -5.7252 -5.6797 -5.6778
-5.5211 -5.5201 -5.4792 -5.4784 -5.0582 -5.0577 -5.0071 -5.0046
-4.9009 -4.8988 -4.8464 -4.8455 -4.0646 -4.0611 -3.9760 -3.9730
-3.8560 -3.8534 -3.7930 -3.7909 -3.5108 -3.5067 -3.4243 -3.4195
-3.3373 -3.3339 -3.3093 -3.3055 -2.6058 -2.6043 -2.4595 -2.4579
-2.2353 -2.2330 -2.1812 -2.1790 -2.0387 -2.0365 -1.9306 -1.9294
-1.7275 -1.7266 -1.6633 -1.6602 -1.1706 -1.1699 -1.1445 -1.1438
-0.9148 -0.9130 -0.8555 -0.8536 -0.5572 -0.5551 -0.5139 -0.5109
-0.4404 -0.4386 -0.3727 -0.3705 -0.2142 -0.2128 -0.1736 -0.1723
7.4140 7.4179 7.5513 7.5578 7.6027 7.6118 7.7291 7.7355
8.1651 8.1693 8.1859 8.1892 8.5820 8.5928 8.7062 8.7128
8.9120 8.9172 9.0369 9.0436 9.5384 9.5433
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
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 0.0000 0.0000
k = 0.3333 0.6056-0.6953 ( 10874 PWs) bands (ev):
-25.1688 -25.1688 -25.1622 -25.1622 -25.0474 -25.0474 -25.0440 -25.0440
-21.3470 -21.3469 -21.3423 -21.3422 -20.9820 -20.9820 -20.9713 -20.9713
-19.0215 -19.0211 -19.0150 -19.0146 -18.8230 -18.8225 -18.8210 -18.8209
-18.2887 -18.2883 -18.2865 -18.2857 -10.8035 -10.8032 -10.7985 -10.7984
-10.4790 -10.4787 -10.4740 -10.4737 -8.0115 -8.0112 -7.9825 -7.9822
-7.7772 -7.7769 -7.7565 -7.7562 -5.7144 -5.7128 -5.6637 -5.6627
-5.5238 -5.5234 -5.4608 -5.4600 -5.0554 -5.0534 -4.9962 -4.9916
-4.9541 -4.9501 -4.8623 -4.8615 -4.0457 -4.0431 -3.9272 -3.9233
-3.8466 -3.8421 -3.8151 -3.8135 -3.4968 -3.4902 -3.4777 -3.4765
-3.3519 -3.3480 -3.2937 -3.2928 -2.6387 -2.6374 -2.4974 -2.4947
-2.1947 -2.1930 -2.1531 -2.1517 -2.0302 -2.0285 -1.9339 -1.9325
-1.7097 -1.7089 -1.6635 -1.6623 -1.1986 -1.1970 -1.1386 -1.1375
-0.9283 -0.9254 -0.8873 -0.8840 -0.5568 -0.5535 -0.5141 -0.5100
-0.4015 -0.4007 -0.3736 -0.3720 -0.2050 -0.2040 -0.1809 -0.1803
7.5054 7.5129 7.5370 7.5434 7.6389 7.6441 7.7571 7.7627
8.1010 8.1035 8.1521 8.1540 8.6652 8.6724 8.7662 8.7717
8.8940 8.9025 8.9209 8.9309 9.5429 9.5482
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
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 0.0000 0.0000
k = 0.3333 0.6056-0.4033 ( 10871 PWs) bands (ev):
-25.1805 -25.1805 -25.1746 -25.1746 -25.0340 -25.0339 -25.0313 -25.0313
-21.3591 -21.3590 -21.3399 -21.3399 -20.9777 -20.9776 -20.9689 -20.9688
-19.0231 -19.0227 -19.0117 -19.0113 -18.8231 -18.8230 -18.8213 -18.8208
-18.2986 -18.2983 -18.2777 -18.2768 -10.7888 -10.7885 -10.7807 -10.7806
-10.4963 -10.4962 -10.4830 -10.4828 -8.0301 -8.0297 -8.0066 -8.0058
-7.7613 -7.7606 -7.7359 -7.7350 -5.7315 -5.7301 -5.6850 -5.6834
-5.5135 -5.5124 -5.4611 -5.4596 -5.0535 -5.0511 -5.0092 -5.0068
-4.9188 -4.9157 -4.8460 -4.8444 -4.0691 -4.0659 -3.9526 -3.9492
-3.8437 -3.8417 -3.8149 -3.8109 -3.5126 -3.5068 -3.4578 -3.4500
-3.3306 -3.3266 -3.3027 -3.3005 -2.5579 -2.5555 -2.4863 -2.4832
-2.2134 -2.2123 -2.1820 -2.1803 -2.0406 -2.0376 -1.9510 -1.9496
-1.7343 -1.7316 -1.6637 -1.6603 -1.1968 -1.1953 -1.1407 -1.1396
-0.9324 -0.9319 -0.8444 -0.8433 -0.5317 -0.5292 -0.5135 -0.5109
-0.4476 -0.4469 -0.3696 -0.3685 -0.2115 -0.2097 -0.1699 -0.1690
7.4804 7.4834 7.5050 7.5154 7.6006 7.6035 7.7697 7.7773
8.1430 8.1452 8.1822 8.1859 8.6263 8.6301 8.7212 8.7266
8.9170 8.9252 9.0335 9.0373 9.5320 9.5359
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
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 0.0000 0.0000
the Fermi energy is 0.9847 ev
! total energy = -579.60738606 Ry
Harris-Foulkes estimate = -579.60738607 Ry
estimated scf accuracy < 7.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -396.09346531 Ry
hartree contribution = 246.31051979 Ry
xc contribution = -133.64872261 Ry
ewald contribution = -296.17571793 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 13 iterations
Writing output data file HS2NxO2Fx2.save
init_run : 12.71s CPU 6.95s WALL ( 1 calls)
electrons : 369.06s CPU 258.80s WALL ( 1 calls)
Called by init_run:
wfcinit : 10.75s CPU 5.69s WALL ( 1 calls)
potinit : 0.32s CPU 0.24s WALL ( 1 calls)
Called by electrons:
c_bands : 303.36s CPU 223.75s WALL ( 13 calls)
sum_band : 60.72s CPU 32.26s WALL ( 13 calls)
v_of_rho : 0.34s CPU 0.19s WALL ( 14 calls)
v_h : 0.01s CPU 0.01s WALL ( 14 calls)
v_xc : 0.33s CPU 0.17s WALL ( 14 calls)
newd : 4.17s CPU 2.36s WALL ( 14 calls)
mix_rho : 0.25s CPU 0.14s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.66s CPU 0.32s WALL ( 594 calls)
cegterg : 296.93s CPU 220.43s WALL ( 286 calls)
Called by sum_band:
sum_band:bec : 6.25s CPU 3.18s WALL ( 286 calls)
addusdens : 1.43s CPU 0.92s WALL ( 13 calls)
Called by *egterg:
h_psi : 201.60s CPU 135.54s WALL ( 1181 calls)
s_psi : 14.08s CPU 10.09s WALL ( 1181 calls)
g_psi : 0.20s CPU 0.14s WALL ( 873 calls)
cdiaghg : 62.18s CPU 57.05s WALL ( 1159 calls)
cegterg:over : 8.98s CPU 9.06s WALL ( 873 calls)
cegterg:upda : 7.60s CPU 5.74s WALL ( 873 calls)
cegterg:last : 2.31s CPU 2.33s WALL ( 308 calls)
cdiaghg:chol : 2.36s CPU 2.26s WALL ( 1159 calls)
cdiaghg:inve : 2.00s CPU 1.78s WALL ( 1159 calls)
cdiaghg:para : 4.33s CPU 4.06s WALL ( 2318 calls)
Called by h_psi:
h_psi:vloc : 173.55s CPU 116.05s WALL ( 1181 calls)
h_psi:vnl : 27.74s CPU 19.29s WALL ( 1181 calls)
add_vuspsi : 14.27s CPU 9.75s WALL ( 1181 calls)
General routines
calbec : 20.70s CPU 13.23s WALL ( 1467 calls)
fft : 1.14s CPU 0.62s WALL ( 418 calls)
ffts : 0.21s CPU 0.11s WALL ( 108 calls)
fftw : 209.16s CPU 133.98s WALL ( 519876 calls)
interpolate : 0.56s CPU 0.29s WALL ( 108 calls)
Parallel routines
fft_scatter : 153.22s CPU 101.22s WALL ( 520402 calls)
PWSCF : 6m33.24s CPU 4m38.81s WALL
This run was terminated on: 21: 0:13 21Mar2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=