Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 3:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 72 processors
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 k-point group (pool) 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 26 21 6 739 537 82
Max 27 22 7 743 551 86
Sum 1873 1517 435 53437 39209 6059
bravais-lattice index = 14
lattice parameter (alat) = 11.7116 a.u.
unit-cell volume = 1401.9989 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 1
number of electrons = 40.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 172.0000 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)= 11.711575 celldm(2)= 1.000000 celldm(3)= 0.876741
celldm(4)= 0.004016 celldm(5)= 0.004016 celldm(6)= 0.094866
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.094866 0.995490 0.000000 )
a(3) = ( 0.003521 0.003201 0.876728 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.095296 -0.003668 )
b(2) = ( 0.000000 1.004530 -0.003668 )
b(3) = ( 0.000000 0.000000 1.140605 )
PseudoPot. # 1 for P read from file:
/users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 667ec27f6326587e4f0d1734a2230026
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 1147 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
P 5.00 30.97380 P( 1.00)
2 Sym. Ops., with inversion, found
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 inversion
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group C_i (-1)
there are 4 classes and 2 irreducible representations
the character table:
E -E i -i
G_2+ 1.00 -1.00 1.00 -1.00
G_2- 1.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
i 2
inversion
-i -2
inversion E
Cartesian axes
number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000
k( 2) = ( 0.0000000 0.0000000 0.2281210), wk = 0.0250000
k( 3) = ( 0.0000000 0.0000000 0.4562419), wk = 0.0250000
k( 4) = ( 0.0000000 0.2511326 -0.0009170), wk = 0.0250000
k( 5) = ( 0.0000000 0.2511326 0.2272039), wk = 0.0250000
k( 6) = ( 0.0000000 0.2511326 0.4553249), wk = 0.0250000
k( 7) = ( 0.0000000 0.2511326 -0.4571590), wk = 0.0250000
k( 8) = ( 0.0000000 0.2511326 -0.2290380), wk = 0.0250000
k( 9) = ( 0.0000000 -0.5022652 0.0018341), wk = 0.0125000
k( 10) = ( 0.0000000 -0.5022652 0.2299550), wk = 0.0250000
k( 11) = ( 0.0000000 -0.5022652 0.4580760), wk = 0.0250000
k( 12) = ( 0.2500000 -0.0238239 -0.0009170), wk = 0.0250000
k( 13) = ( 0.2500000 -0.0238239 0.2272039), wk = 0.0250000
k( 14) = ( 0.2500000 -0.0238239 0.4553249), wk = 0.0250000
k( 15) = ( 0.2500000 -0.0238239 -0.4571590), wk = 0.0250000
k( 16) = ( 0.2500000 -0.0238239 -0.2290380), wk = 0.0250000
k( 17) = ( 0.2500000 0.2273087 -0.0018341), wk = 0.0250000
k( 18) = ( 0.2500000 0.2273087 0.2262869), wk = 0.0250000
k( 19) = ( 0.2500000 0.2273087 0.4544079), wk = 0.0250000
k( 20) = ( 0.2500000 0.2273087 -0.4580760), wk = 0.0250000
k( 21) = ( 0.2500000 0.2273087 -0.2299550), wk = 0.0250000
k( 22) = ( 0.2500000 -0.5260891 0.0009170), wk = 0.0250000
k( 23) = ( 0.2500000 -0.5260891 0.2290380), wk = 0.0250000
k( 24) = ( 0.2500000 -0.5260891 0.4571590), wk = 0.0250000
k( 25) = ( 0.2500000 -0.5260891 -0.4553249), wk = 0.0250000
k( 26) = ( 0.2500000 -0.5260891 -0.2272039), wk = 0.0250000
k( 27) = ( 0.2500000 -0.2749565 0.0000000), wk = 0.0250000
k( 28) = ( 0.2500000 -0.2749565 0.2281210), wk = 0.0250000
k( 29) = ( 0.2500000 -0.2749565 0.4562419), wk = 0.0250000
k( 30) = ( 0.2500000 -0.2749565 -0.4562419), wk = 0.0250000
k( 31) = ( 0.2500000 -0.2749565 -0.2281210), wk = 0.0250000
k( 32) = ( -0.5000000 0.0476479 0.0018341), wk = 0.0125000
k( 33) = ( -0.5000000 0.0476479 0.2299550), wk = 0.0250000
k( 34) = ( -0.5000000 0.0476479 0.4580760), wk = 0.0250000
k( 35) = ( -0.5000000 0.2987805 0.0009170), wk = 0.0250000
k( 36) = ( -0.5000000 0.2987805 0.2290380), wk = 0.0250000
k( 37) = ( -0.5000000 0.2987805 0.4571590), wk = 0.0250000
k( 38) = ( -0.5000000 0.2987805 -0.4553249), wk = 0.0250000
k( 39) = ( -0.5000000 0.2987805 -0.2272039), wk = 0.0250000
k( 40) = ( -0.5000000 -0.4546173 0.0036681), wk = 0.0125000
k( 41) = ( -0.5000000 -0.4546173 0.2317891), wk = 0.0250000
k( 42) = ( -0.5000000 -0.4546173 0.4599101), wk = 0.0250000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000
k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000
k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000
k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000
k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000
k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000
k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000
k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000
k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000
k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000
k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000
k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000
k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000
k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000
k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000
k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000
k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000
k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000
k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000
k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000
k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000
k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000
k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000
k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000
k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000
k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000
k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000
k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000
k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000
k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000
k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000
k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000
k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000
k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000
k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000
k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000
k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000
k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000
k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000
k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000
Dense grid: 53437 G-vectors FFT dimensions: ( 50, 50, 45)
Smooth grid: 39209 G-vectors FFT dimensions: ( 45, 45, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.11 Mb ( 148, 48)
NL pseudopotentials 0.31 Mb ( 74, 272)
Each V/rho on FFT grid 0.04 Mb ( 2500)
Each G-vector array 0.01 Mb ( 742)
G-vector shells 0.01 Mb ( 721)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.43 Mb ( 148, 192)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.40 Mb ( 272, 2, 48)
Arrays for rho mixing 0.31 Mb ( 2500, 8)
Initial potential from superposition of free atoms
starting charge 39.99873, renormalised to 40.00000
Starting wfc are 64 randomized atomic wfcs
total cpu time spent up to now is 4.0 secs
per-process dynamical memory: 23.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 35.00 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 = 7.40E-04, avg # of iterations = 1.3
total cpu time spent up to now is 18.5 secs
total energy = -112.16143499 Ry
Harris-Foulkes estimate = -112.35934034 Ry
estimated scf accuracy < 0.30419812 Ry
iteration # 2 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.60E-04, avg # of iterations = 2.3
total cpu time spent up to now is 26.5 secs
total energy = -112.22955251 Ry
Harris-Foulkes estimate = -112.31770245 Ry
estimated scf accuracy < 0.15896214 Ry
iteration # 3 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.97E-04, avg # of iterations = 2.1
total cpu time spent up to now is 34.1 secs
total energy = -112.26546090 Ry
Harris-Foulkes estimate = -112.26808738 Ry
estimated scf accuracy < 0.00516147 Ry
iteration # 4 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-05, avg # of iterations = 6.7
total cpu time spent up to now is 48.1 secs
total energy = -112.26686511 Ry
Harris-Foulkes estimate = -112.26884200 Ry
estimated scf accuracy < 0.00453342 Ry
iteration # 5 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-05, avg # of iterations = 2.0
total cpu time spent up to now is 55.2 secs
total energy = -112.26775052 Ry
Harris-Foulkes estimate = -112.26782607 Ry
estimated scf accuracy < 0.00020152 Ry
iteration # 6 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.04E-07, avg # of iterations = 3.7
total cpu time spent up to now is 64.4 secs
total energy = -112.26778924 Ry
Harris-Foulkes estimate = -112.26780143 Ry
estimated scf accuracy < 0.00003246 Ry
iteration # 7 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 71.5 secs
total energy = -112.26779324 Ry
Harris-Foulkes estimate = -112.26779432 Ry
estimated scf accuracy < 0.00000326 Ry
iteration # 8 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.16E-09, avg # of iterations = 3.0
total cpu time spent up to now is 79.7 secs
total energy = -112.26779415 Ry
Harris-Foulkes estimate = -112.26779416 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 9 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.58E-10, avg # of iterations = 2.4
total cpu time spent up to now is 87.6 secs
total energy = -112.26779419 Ry
Harris-Foulkes estimate = -112.26779419 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 10 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.78E-11, avg # of iterations = 3.0
total cpu time spent up to now is 96.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4917 PWs) bands (ev):
-12.3019 -12.3019 -12.0306 -12.0306 -5.4005 -5.4005 -5.3583 -5.3583
-5.0238 -5.0238 -4.9447 -4.9447 -4.9158 -4.9158 -4.7761 -4.7761
-1.8567 -1.8567 -0.0658 -0.0658 0.1908 0.1908 0.3626 0.3626
0.5990 0.5990 0.7262 0.7262 1.1414 1.1414 1.7258 1.7258
1.7472 1.7472 1.7720 1.7720 1.8966 1.8966 1.9470 1.9470
5.1729 5.1729 5.7671 5.7671 6.0036 6.0036 6.0046 6.0046
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2281 ( 4879 PWs) bands (ev):
-12.2752 -12.2752 -12.0350 -12.0350 -5.3540 -5.3540 -5.3457 -5.3457
-5.3251 -5.3251 -4.9372 -4.9372 -4.9269 -4.9269 -4.8232 -4.8232
-1.5353 -1.5353 0.2071 0.2071 0.2771 0.2771 0.4135 0.4135
0.5339 0.5339 0.9329 0.9329 1.0346 1.0346 1.2935 1.2935
1.3886 1.3886 1.6068 1.6068 2.0768 2.0768 2.1269 2.1269
5.5439 5.5439 6.0839 6.0839 6.1493 6.1493 6.6367 6.6368
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4562 ( 4885 PWs) bands (ev):
-12.2247 -12.2247 -12.0489 -12.0489 -5.6413 -5.6413 -5.3388 -5.3388
-5.2558 -5.2558 -4.9940 -4.9940 -4.9924 -4.9924 -4.8966 -4.8966
-0.9243 -0.9243 -0.0838 -0.0838 0.2390 0.2390 0.6073 0.6073
0.7630 0.7630 1.0087 1.0087 1.0558 1.0558 1.1630 1.1630
1.3735 1.3735 1.5058 1.5058 2.0492 2.0492 2.0967 2.0967
6.3074 6.3074 6.4871 6.4871 6.5819 6.5819 6.8872 6.8872
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2511-0.0009 ( 4894 PWs) bands (ev):
-12.2670 -12.2670 -12.0620 -12.0620 -5.4376 -5.4376 -5.3218 -5.3218
-5.0733 -5.0733 -5.0010 -5.0010 -4.8948 -4.8948 -4.8318 -4.8318
-1.4939 -1.4939 -0.1866 -0.1866 0.2198 0.2198 0.3570 0.3570
0.4522 0.4522 0.7922 0.7922 1.2631 1.2631 1.4762 1.4762
1.7300 1.7300 1.7657 1.7657 1.9456 1.9456 2.0635 2.0635
5.5119 5.5119 5.7954 5.7954 6.1204 6.1204 6.3502 6.3502
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2511 0.2272 ( 4904 PWs) bands (ev):
-12.2432 -12.2432 -12.0627 -12.0627 -5.4777 -5.4777 -5.3119 -5.3119
-5.1839 -5.1839 -5.1434 -5.1434 -4.9002 -4.9002 -4.8140 -4.8140
-1.2325 -1.2325 -0.0436 -0.0436 0.2802 0.2802 0.4558 0.4558
0.6673 0.6673 0.8217 0.8217 1.0361 1.0361 1.2597 1.2597
1.4101 1.4101 1.6262 1.6262 2.1642 2.1642 2.2919 2.2919
5.6585 5.6585 6.1202 6.1202 6.4132 6.4132 6.5458 6.5459
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2511 0.4553 ( 4900 PWs) bands (ev):
-12.2001 -12.2001 -12.0675 -12.0675 -5.6930 -5.6930 -5.4549 -5.4549
-5.1553 -5.1553 -5.1313 -5.1313 -4.9259 -4.9259 -4.8297 -4.8297
-0.8101 -0.8101 -0.3728 -0.3728 0.3814 0.3814 0.6123 0.6123
0.7763 0.7763 0.9157 0.9157 1.1522 1.1522 1.2748 1.2748
1.3286 1.3286 1.6921 1.6921 2.2090 2.2090 2.3649 2.3649
5.9549 5.9549 6.2768 6.2768 6.5541 6.5541 6.8031 6.8031
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2511-0.4572 ( 4889 PWs) bands (ev):
-12.2011 -12.2011 -12.0662 -12.0662 -5.7110 -5.7110 -5.4611 -5.4611
-5.1677 -5.1677 -5.1188 -5.1188 -4.8997 -4.8997 -4.8199 -4.8199
-0.8557 -0.8557 -0.2898 -0.2898 0.3238 0.3238 0.3697 0.3697
0.8840 0.8840 0.9716 0.9716 1.1726 1.1726 1.2315 1.2315
1.4737 1.4737 1.7563 1.7563 2.2284 2.2284 2.2652 2.2652
5.8887 5.8887 6.5180 6.5180 6.6178 6.6178 6.7673 6.7674
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2511-0.2290 ( 4904 PWs) bands (ev):
-12.2444 -12.2444 -12.0612 -12.0612 -5.5245 -5.5245 -5.3304 -5.3304
-5.1959 -5.1959 -5.1061 -5.1061 -4.8522 -4.8522 -4.8016 -4.8016
-1.2504 -1.2504 0.0274 0.0274 0.1802 0.1802 0.3811 0.3811
0.5355 0.5355 0.6634 0.6634 1.2398 1.2398 1.3516 1.3516
1.5844 1.5844 1.8628 1.8628 2.0783 2.0783 2.0928 2.0928
5.9125 5.9125 6.1589 6.1589 6.2741 6.2741 6.4125 6.4125
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5023 0.0018 ( 4908 PWs) bands (ev):
-12.2133 -12.2133 -12.1122 -12.1122 -5.4461 -5.4461 -5.3242 -5.3242
-5.1428 -5.1428 -5.0022 -5.0022 -4.9053 -4.9053 -4.8688 -4.8688
-0.9155 -0.9155 -0.5454 -0.5454 0.1676 0.1676 0.3113 0.3113
0.4942 0.4942 0.7770 0.7770 1.2790 1.2790 1.5077 1.5077
1.7021 1.7021 1.8328 1.8328 1.9536 1.9536 2.0329 2.0329
5.8174 5.8174 5.9015 5.9015 6.2794 6.2794 6.3672 6.3672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5023 0.2300 ( 4905 PWs) bands (ev):
-12.1958 -12.1958 -12.1054 -12.1054 -5.5343 -5.5343 -5.4216 -5.4216
-5.1694 -5.1694 -5.0471 -5.0471 -4.9358 -4.9358 -4.8166 -4.8166
-0.7713 -0.7713 -0.4338 -0.4338 0.2649 0.2649 0.4193 0.4193
0.5090 0.5090 0.7152 0.7152 1.1729 1.1729 1.4197 1.4197
1.5840 1.5840 1.8606 1.8606 2.1126 2.1126 2.2826 2.2826
6.0515 6.0515 6.1249 6.1249 6.3995 6.3995 6.5039 6.5039
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5023 0.4581 ( 4900 PWs) bands (ev):
-12.1650 -12.1650 -12.0962 -12.0962 -5.7015 -5.7015 -5.6385 -5.6385
-5.1280 -5.1280 -5.0404 -5.0404 -4.9206 -4.9206 -4.8194 -4.8194
-0.7497 -0.7497 -0.5078 -0.5078 0.2423 0.2423 0.5385 0.5385
0.7107 0.7107 1.0397 1.0397 1.2771 1.2771 1.4638 1.4638
1.6234 1.6234 1.9920 1.9920 2.1237 2.1237 2.4544 2.4544
5.7304 5.7304 6.0296 6.0296 6.4390 6.4390 6.5039 6.5039
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0238-0.0009 ( 4894 PWs) bands (ev):
-12.2670 -12.2670 -12.0620 -12.0620 -5.4376 -5.4376 -5.3217 -5.3217
-5.0734 -5.0734 -5.0010 -5.0010 -4.8948 -4.8948 -4.8318 -4.8318
-1.4939 -1.4939 -0.1866 -0.1866 0.2198 0.2198 0.3570 0.3570
0.4522 0.4522 0.7922 0.7922 1.2631 1.2631 1.4762 1.4762
1.7300 1.7300 1.7657 1.7657 1.9456 1.9456 2.0635 2.0635
5.5119 5.5119 5.7954 5.7954 6.1204 6.1204 6.3502 6.3502
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0238 0.2272 ( 4904 PWs) bands (ev):
-12.2432 -12.2432 -12.0627 -12.0627 -5.4777 -5.4777 -5.3119 -5.3119
-5.1839 -5.1839 -5.1434 -5.1434 -4.9002 -4.9002 -4.8141 -4.8141
-1.2325 -1.2325 -0.0436 -0.0436 0.2802 0.2802 0.4558 0.4558
0.6673 0.6673 0.8217 0.8217 1.0361 1.0361 1.2597 1.2597
1.4101 1.4101 1.6262 1.6262 2.1642 2.1642 2.2919 2.2919
5.6585 5.6585 6.1202 6.1202 6.4132 6.4132 6.5458 6.5458
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0238 0.4553 ( 4900 PWs) bands (ev):
-12.2001 -12.2001 -12.0675 -12.0675 -5.6930 -5.6930 -5.4549 -5.4549
-5.1552 -5.1552 -5.1312 -5.1312 -4.9259 -4.9259 -4.8297 -4.8297
-0.8101 -0.8101 -0.3728 -0.3728 0.3813 0.3813 0.6123 0.6123
0.7763 0.7763 0.9157 0.9157 1.1522 1.1522 1.2748 1.2748
1.3286 1.3286 1.6921 1.6921 2.2090 2.2090 2.3649 2.3649
5.9549 5.9549 6.2768 6.2768 6.5541 6.5541 6.8031 6.8031
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0238-0.4572 ( 4889 PWs) bands (ev):
-12.2011 -12.2011 -12.0662 -12.0662 -5.7110 -5.7110 -5.4611 -5.4611
-5.1676 -5.1676 -5.1188 -5.1188 -4.8997 -4.8997 -4.8199 -4.8199
-0.8557 -0.8557 -0.2898 -0.2898 0.3238 0.3238 0.3697 0.3697
0.8840 0.8840 0.9716 0.9716 1.1726 1.1726 1.2315 1.2315
1.4737 1.4737 1.7563 1.7563 2.2284 2.2284 2.2652 2.2652
5.8888 5.8888 6.5180 6.5180 6.6178 6.6178 6.7673 6.7673
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0238-0.2290 ( 4904 PWs) bands (ev):
-12.2444 -12.2444 -12.0612 -12.0612 -5.5245 -5.5245 -5.3304 -5.3304
-5.1959 -5.1959 -5.1061 -5.1061 -4.8522 -4.8522 -4.8016 -4.8016
-1.2504 -1.2504 0.0274 0.0274 0.1802 0.1802 0.3811 0.3811
0.5355 0.5355 0.6634 0.6634 1.2397 1.2397 1.3515 1.3515
1.5844 1.5844 1.8628 1.8628 2.0783 2.0783 2.0928 2.0928
5.9125 5.9125 6.1589 6.1589 6.2741 6.2741 6.4125 6.4125
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2273-0.0018 ( 4913 PWs) bands (ev):
-12.2483 -12.2483 -12.0740 -12.0740 -5.5945 -5.5945 -5.3548 -5.3548
-5.1051 -5.1051 -4.9429 -4.9429 -4.8682 -4.8682 -4.7738 -4.7738
-1.3470 -1.3470 -0.3737 -0.3737 0.3621 0.3621 0.5010 0.5010
0.5651 0.5651 0.9667 0.9667 1.1088 1.1088 1.2400 1.2400
1.5446 1.5446 1.8873 1.8873 2.0777 2.0777 2.1584 2.1584
5.5954 5.5954 5.8904 5.8904 6.0134 6.0134 6.6368 6.6373
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2273 0.2263 ( 4913 PWs) bands (ev):
-12.2262 -12.2262 -12.0728 -12.0728 -5.5173 -5.5173 -5.4048 -5.4048
-5.2764 -5.2764 -4.9637 -4.9637 -4.9228 -4.9228 -4.8494 -4.8494
-1.0942 -1.0942 -0.2769 -0.2769 0.4731 0.4731 0.5559 0.5559
0.6606 0.6606 1.0478 1.0478 1.1149 1.1149 1.2526 1.2526
1.2914 1.2914 1.7217 1.7217 2.2388 2.2388 2.2537 2.2537
5.4812 5.4812 6.2178 6.2178 6.3264 6.3264 6.6391 6.6392
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2273 0.4544 ( 4906 PWs) bands (ev):
-12.1871 -12.1871 -12.0734 -12.0734 -5.6209 -5.6209 -5.4428 -5.4428
-5.3550 -5.3550 -5.0020 -5.0020 -4.9949 -4.9949 -4.9215 -4.9215
-0.6941 -0.6941 -0.4358 -0.4358 0.4561 0.4561 0.8285 0.8285
0.8708 0.8708 1.0160 1.0160 1.1542 1.1542 1.2520 1.2520
1.5708 1.5708 1.6721 1.6721 2.1309 2.1309 2.3769 2.3769
5.9908 5.9908 6.1482 6.1482 6.2679 6.2679 6.3365 6.3365
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2273-0.4581 ( 4900 PWs) bands (ev):
-12.1884 -12.1884 -12.0719 -12.0719 -5.6330 -5.6330 -5.4443 -5.4443
-5.3758 -5.3758 -4.9871 -4.9871 -4.9752 -4.9752 -4.9164 -4.9164
-0.6401 -0.6401 -0.3934 -0.3934 0.3833 0.3833 0.5301 0.5301
1.0274 1.0274 1.0638 1.0638 1.1148 1.1148 1.3240 1.3240
1.5814 1.5814 1.7197 1.7197 2.0463 2.0463 2.3894 2.3894
6.0742 6.0742 6.1590 6.1590 6.3894 6.3894 6.4306 6.4306
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2273-0.2300 ( 4902 PWs) bands (ev):
-12.2276 -12.2276 -12.0711 -12.0711 -5.5338 -5.5338 -5.3813 -5.3813
-5.3480 -5.3480 -4.9591 -4.9591 -4.8782 -4.8782 -4.8242 -4.8242
-1.0376 -1.0376 -0.1811 -0.1811 0.2987 0.2987 0.4845 0.4845
0.5893 0.5893 0.9448 0.9448 0.9681 0.9681 1.4236 1.4236
1.6840 1.6840 1.7499 1.7499 1.9262 1.9262 2.2885 2.2885
5.8531 5.8531 6.2393 6.2393 6.3446 6.3446 6.7123 6.7123
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5261 0.0009 ( 4910 PWs) bands (ev):
-12.1949 -12.1949 -12.1227 -12.1227 -5.6362 -5.6362 -5.5132 -5.5132
-5.0141 -5.0141 -4.9698 -4.9698 -4.8140 -4.8140 -4.7634 -4.7634
-0.9494 -0.9494 -0.7569 -0.7569 0.3645 0.3645 0.4483 0.4483
0.6517 0.6517 1.0007 1.0007 1.2541 1.2541 1.3260 1.3260
1.5432 1.5432 1.7605 1.7605 2.1236 2.1236 2.2220 2.2220
5.7861 5.7861 5.9339 5.9339 6.0967 6.0967 6.2367 6.2367
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5261 0.2290 ( 4904 PWs) bands (ev):
-12.1791 -12.1791 -12.1145 -12.1145 -5.5881 -5.5881 -5.5181 -5.5181
-5.2071 -5.2071 -5.0738 -5.0738 -4.8336 -4.8336 -4.7856 -4.7856
-0.7457 -0.7457 -0.5857 -0.5857 0.4629 0.4629 0.5000 0.5000
0.5936 0.5936 0.9741 0.9741 1.3459 1.3459 1.4076 1.4076
1.5524 1.5524 1.8639 1.8639 2.0043 2.0043 2.2173 2.2173
5.7531 5.7531 6.0012 6.0012 6.2059 6.2059 6.3528 6.3528
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5261 0.4572 ( 4907 PWs) bands (ev):
-12.1515 -12.1515 -12.1024 -12.1024 -5.6210 -5.6210 -5.5663 -5.5663
-5.3016 -5.3016 -5.1257 -5.1257 -4.9527 -4.9527 -4.8674 -4.8674
-0.5269 -0.5269 -0.4499 -0.4499 0.5227 0.5227 0.5655 0.5655
0.9076 0.9076 1.0940 1.0940 1.3422 1.3422 1.4809 1.4809
1.5721 1.5721 1.8579 1.8579 2.0673 2.0673 2.2169 2.2169
5.9318 5.9318 5.9920 5.9920 6.1556 6.1556 6.2584 6.2584
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5261-0.4553 ( 4903 PWs) bands (ev):
-12.1515 -12.1515 -12.1024 -12.1024 -5.6200 -5.6200 -5.5561 -5.5561
-5.3097 -5.3097 -5.1360 -5.1360 -4.9424 -4.9424 -4.8768 -4.8768
-0.4748 -0.4748 -0.3774 -0.3774 0.5634 0.5634 0.5806 0.5806
0.7484 0.7484 1.0308 1.0308 1.3217 1.3217 1.3496 1.3496
1.6317 1.6317 1.9319 1.9319 2.0124 2.0124 2.2740 2.2740
5.9390 5.9390 6.0212 6.0212 6.3039 6.3039 6.4724 6.4724
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5261-0.2272 ( 4910 PWs) bands (ev):
-12.1790 -12.1790 -12.1145 -12.1145 -5.5949 -5.5949 -5.4855 -5.4855
-5.2298 -5.2298 -5.0895 -5.0895 -4.8377 -4.8377 -4.7795 -4.7795
-0.6492 -0.6492 -0.5319 -0.5319 0.3503 0.3503 0.6038 0.6038
0.8590 0.8590 0.8951 0.8951 1.0382 1.0382 1.0776 1.0776
1.6279 1.6279 1.7499 1.7499 2.1642 2.1642 2.3199 2.3199
5.8513 5.8513 6.1134 6.1134 6.2961 6.2961 6.4672 6.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2750 0.0000 ( 4903 PWs) bands (ev):
-12.2275 -12.2275 -12.0968 -12.0968 -5.5602 -5.5602 -5.3448 -5.3448
-5.1809 -5.1809 -4.9208 -4.9208 -4.8654 -4.8654 -4.7592 -4.7592
-1.2492 -1.2492 -0.3815 -0.3815 0.1412 0.1412 0.3434 0.3434
0.4684 0.4684 1.0675 1.0675 1.2718 1.2718 1.4953 1.4953
1.5746 1.5746 1.6874 1.6874 2.1079 2.1079 2.1428 2.1428
5.7029 5.7029 5.8834 5.8834 6.1852 6.1852 6.3967 6.3968
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2750 0.2281 ( 4918 PWs) bands (ev):
-12.2080 -12.2080 -12.0923 -12.0923 -5.4969 -5.4969 -5.4234 -5.4234
-5.3711 -5.3711 -4.9230 -4.9230 -4.8973 -4.8973 -4.7938 -4.7938
-0.9888 -0.9888 -0.2412 -0.2412 0.2137 0.2137 0.3903 0.3903
0.6615 0.6615 0.9591 0.9591 1.0623 1.0623 1.2661 1.2661
1.7056 1.7056 1.7444 1.7444 2.0794 2.0794 2.2293 2.2293
5.7905 5.7905 6.2265 6.2265 6.5068 6.5069 6.5964 6.5964
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2750 0.4562 ( 4908 PWs) bands (ev):
-12.1727 -12.1727 -12.0882 -12.0882 -5.6685 -5.6685 -5.5350 -5.5350
-5.3309 -5.3309 -5.0322 -5.0322 -4.8879 -4.8879 -4.8348 -4.8348
-0.6116 -0.6116 -0.3929 -0.3929 0.3532 0.3532 0.4986 0.4986
0.8461 0.8461 0.9686 0.9686 1.2201 1.2201 1.3016 1.3016
1.5672 1.5672 1.6931 1.6931 2.2108 2.2108 2.2987 2.2987
6.0581 6.0581 6.3599 6.3599 6.4190 6.4190 6.6716 6.6716
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2750-0.4562 ( 4908 PWs) bands (ev):
-12.1727 -12.1727 -12.0882 -12.0882 -5.6685 -5.6685 -5.5350 -5.5350
-5.3309 -5.3309 -5.0322 -5.0322 -4.8879 -4.8879 -4.8348 -4.8348
-0.6116 -0.6116 -0.3929 -0.3929 0.3532 0.3532 0.4986 0.4986
0.8461 0.8461 0.9686 0.9686 1.2201 1.2201 1.3016 1.3016
1.5672 1.5672 1.6931 1.6931 2.2108 2.2108 2.2987 2.2987
6.0581 6.0581 6.3599 6.3599 6.4190 6.4190 6.6716 6.6716
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2750-0.2281 ( 4918 PWs) bands (ev):
-12.2080 -12.2080 -12.0923 -12.0923 -5.4969 -5.4969 -5.4234 -5.4234
-5.3711 -5.3711 -4.9230 -4.9230 -4.8973 -4.8973 -4.7938 -4.7938
-0.9888 -0.9888 -0.2412 -0.2412 0.2137 0.2137 0.3903 0.3903
0.6615 0.6615 0.9591 0.9591 1.0623 1.0623 1.2661 1.2661
1.7056 1.7056 1.7444 1.7444 2.0794 2.0794 2.2293 2.2293
5.7905 5.7905 6.2266 6.2266 6.5068 6.5068 6.5964 6.5964
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0476 0.0018 ( 4908 PWs) bands (ev):
-12.2133 -12.2133 -12.1122 -12.1122 -5.4461 -5.4461 -5.3242 -5.3242
-5.1428 -5.1428 -5.0022 -5.0022 -4.9053 -4.9053 -4.8688 -4.8688
-0.9155 -0.9155 -0.5453 -0.5453 0.1676 0.1676 0.3113 0.3113
0.4942 0.4942 0.7770 0.7770 1.2790 1.2790 1.5077 1.5077
1.7021 1.7021 1.8328 1.8328 1.9536 1.9536 2.0329 2.0329
5.8175 5.8175 5.9014 5.9014 6.2794 6.2794 6.3672 6.3672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0476 0.2300 ( 4905 PWs) bands (ev):
-12.1958 -12.1958 -12.1054 -12.1054 -5.5343 -5.5343 -5.4216 -5.4216
-5.1694 -5.1694 -5.0471 -5.0471 -4.9358 -4.9358 -4.8166 -4.8166
-0.7713 -0.7713 -0.4338 -0.4338 0.2649 0.2649 0.4193 0.4193
0.5090 0.5090 0.7152 0.7152 1.1729 1.1729 1.4196 1.4196
1.5840 1.5840 1.8606 1.8606 2.1126 2.1126 2.2826 2.2826
6.0515 6.0515 6.1249 6.1249 6.3995 6.3995 6.5039 6.5039
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0476 0.4581 ( 4900 PWs) bands (ev):
-12.1650 -12.1650 -12.0962 -12.0962 -5.7015 -5.7015 -5.6385 -5.6385
-5.1280 -5.1280 -5.0403 -5.0403 -4.9206 -4.9206 -4.8195 -4.8195
-0.7497 -0.7497 -0.5078 -0.5078 0.2423 0.2423 0.5384 0.5384
0.7107 0.7107 1.0397 1.0397 1.2771 1.2771 1.4638 1.4638
1.6234 1.6234 1.9920 1.9920 2.1238 2.1238 2.4545 2.4545
5.7304 5.7304 6.0296 6.0296 6.4390 6.4390 6.5039 6.5039
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2988 0.0009 ( 4910 PWs) bands (ev):
-12.1949 -12.1949 -12.1227 -12.1227 -5.6362 -5.6362 -5.5132 -5.5132
-5.0141 -5.0141 -4.9697 -4.9697 -4.8140 -4.8140 -4.7634 -4.7634
-0.9494 -0.9494 -0.7568 -0.7568 0.3645 0.3645 0.4483 0.4483
0.6517 0.6517 1.0007 1.0007 1.2540 1.2540 1.3260 1.3260
1.5432 1.5432 1.7605 1.7605 2.1236 2.1236 2.2220 2.2220
5.7861 5.7861 5.9339 5.9339 6.0967 6.0967 6.2367 6.2367
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2988 0.2290 ( 4904 PWs) bands (ev):
-12.1791 -12.1791 -12.1144 -12.1144 -5.5881 -5.5881 -5.5181 -5.5181
-5.2071 -5.2071 -5.0737 -5.0737 -4.8336 -4.8336 -4.7857 -4.7857
-0.7457 -0.7457 -0.5857 -0.5857 0.4629 0.4629 0.5000 0.5000
0.5936 0.5936 0.9741 0.9741 1.3459 1.3459 1.4076 1.4076
1.5524 1.5524 1.8639 1.8639 2.0043 2.0043 2.2173 2.2173
5.7531 5.7531 6.0012 6.0012 6.2059 6.2059 6.3528 6.3528
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2988 0.4572 ( 4907 PWs) bands (ev):
-12.1515 -12.1515 -12.1024 -12.1024 -5.6210 -5.6210 -5.5663 -5.5663
-5.3016 -5.3016 -5.1257 -5.1257 -4.9527 -4.9527 -4.8674 -4.8674
-0.5269 -0.5269 -0.4499 -0.4499 0.5227 0.5227 0.5655 0.5655
0.9076 0.9076 1.0940 1.0940 1.3422 1.3422 1.4809 1.4809
1.5721 1.5721 1.8579 1.8579 2.0673 2.0673 2.2169 2.2169
5.9318 5.9318 5.9920 5.9920 6.1555 6.1555 6.2584 6.2584
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2988-0.4553 ( 4903 PWs) bands (ev):
-12.1515 -12.1515 -12.1024 -12.1024 -5.6200 -5.6200 -5.5561 -5.5561
-5.3097 -5.3097 -5.1360 -5.1360 -4.9424 -4.9424 -4.8768 -4.8768
-0.4748 -0.4748 -0.3774 -0.3774 0.5634 0.5634 0.5805 0.5805
0.7484 0.7484 1.0308 1.0308 1.3217 1.3217 1.3496 1.3496
1.6317 1.6317 1.9319 1.9319 2.0124 2.0124 2.2740 2.2740
5.9390 5.9390 6.0212 6.0212 6.3039 6.3039 6.4724 6.4724
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2988-0.2272 ( 4910 PWs) bands (ev):
-12.1790 -12.1790 -12.1145 -12.1145 -5.5949 -5.5949 -5.4855 -5.4855
-5.2298 -5.2298 -5.0895 -5.0895 -4.8377 -4.8377 -4.7795 -4.7795
-0.6492 -0.6492 -0.5319 -0.5319 0.3503 0.3503 0.6038 0.6038
0.8590 0.8590 0.8951 0.8951 1.0382 1.0382 1.0776 1.0776
1.6279 1.6279 1.7498 1.7498 2.1643 2.1643 2.3199 2.3199
5.8513 5.8513 6.1134 6.1134 6.2961 6.2961 6.4672 6.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.4546 0.0037 ( 4886 PWs) bands (ev):
-12.1604 -12.1604 -12.1492 -12.1492 -5.7320 -5.7320 -5.6748 -5.6748
-4.9490 -4.9490 -4.9427 -4.9427 -4.7460 -4.7460 -4.6878 -4.6878
-1.0134 -1.0134 -0.8893 -0.8893 0.5174 0.5174 0.7505 0.7505
0.8174 0.8174 0.8762 0.8762 1.1853 1.1853 1.4577 1.4577
1.5705 1.5705 1.7280 1.7280 2.1747 2.1747 2.2184 2.2184
5.5513 5.5513 5.9540 5.9540 5.9833 5.9833 6.0824 6.0824
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.4546 0.2318 ( 4890 PWs) bands (ev):
-12.1479 -12.1479 -12.1379 -12.1379 -5.6509 -5.6509 -5.6076 -5.6076
-5.1454 -5.1454 -5.1081 -5.1081 -4.8076 -4.8076 -4.7817 -4.7817
-0.7111 -0.7111 -0.5614 -0.5614 0.6415 0.6415 0.6991 0.6991
0.7321 0.7321 1.0030 1.0030 1.2814 1.2814 1.3409 1.3409
1.6062 1.6062 1.7088 1.7088 2.1170 2.1170 2.1254 2.1254
5.5295 5.5295 5.8034 5.8034 6.1827 6.1827 6.3585 6.3585
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.4546 0.4599 ( 4932 PWs) bands (ev):
-12.1271 -12.1271 -12.1195 -12.1195 -5.5143 -5.5143 -5.4558 -5.4558
-5.3928 -5.3928 -5.2746 -5.2746 -4.9988 -4.9988 -4.9885 -4.9885
-0.3446 -0.3446 -0.1071 -0.1071 0.6060 0.6060 0.6443 0.6443
1.0496 1.0496 1.1818 1.1818 1.3567 1.3567 1.3778 1.3778
1.7001 1.7001 1.7638 1.7638 1.8835 1.8835 1.9468 1.9468
5.8300 5.8300 5.9254 5.9255 6.1809 6.1809 6.3678 6.3679
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 4.5089 ev
! total energy = -112.26779419 Ry
Harris-Foulkes estimate = -112.26779419 Ry
estimated scf accuracy < 1.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -17.32551454 Ry
hartree contribution = 23.41079484 Ry
xc contribution = -34.69874575 Ry
ewald contribution = -83.65432875 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 10 iterations
Writing output data file P.save
init_run : 2.85s CPU 2.97s WALL ( 1 calls)
electrons : 90.70s CPU 92.08s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.64s CPU 2.70s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 77.40s CPU 78.57s WALL ( 11 calls)
sum_band : 12.36s CPU 12.52s WALL ( 11 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls)
v_h : 0.00s CPU 0.01s WALL ( 11 calls)
v_xc : 0.05s CPU 0.05s WALL ( 11 calls)
newd : 0.89s CPU 0.89s WALL ( 11 calls)
mix_rho : 0.05s CPU 0.04s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.09s CPU 0.07s WALL ( 966 calls)
cegterg : 74.80s CPU 75.84s WALL ( 462 calls)
Called by sum_band:
sum_band:bec : 3.84s CPU 3.81s WALL ( 462 calls)
addusdens : 0.15s CPU 0.15s WALL ( 11 calls)
Called by *egterg:
h_psi : 46.80s CPU 47.70s WALL ( 1831 calls)
s_psi : 3.26s CPU 3.39s WALL ( 1831 calls)
g_psi : 0.03s CPU 0.04s WALL ( 1327 calls)
cdiaghg : 22.00s CPU 21.99s WALL ( 1747 calls)
cegterg:over : 2.34s CPU 2.29s WALL ( 1327 calls)
cegterg:upda : 1.05s CPU 1.11s WALL ( 1327 calls)
cegterg:last : 0.42s CPU 0.44s WALL ( 466 calls)
cdiaghg:chol : 0.80s CPU 0.85s WALL ( 1747 calls)
cdiaghg:inve : 0.36s CPU 0.39s WALL ( 1747 calls)
cdiaghg:para : 1.53s CPU 1.51s WALL ( 3494 calls)
Called by h_psi:
h_psi:vloc : 39.87s CPU 40.78s WALL ( 1831 calls)
h_psi:vnl : 6.87s CPU 6.88s WALL ( 1831 calls)
add_vuspsi : 3.75s CPU 3.67s WALL ( 1831 calls)
General routines
calbec : 3.98s CPU 4.18s WALL ( 2293 calls)
fft : 0.13s CPU 0.15s WALL ( 335 calls)
ffts : 0.02s CPU 0.03s WALL ( 88 calls)
fftw : 46.04s CPU 47.06s WALL ( 304776 calls)
interpolate : 0.05s CPU 0.07s WALL ( 88 calls)
Parallel routines
fft_scatter : 34.99s CPU 36.12s WALL ( 305199 calls)
PWSCF : 1m39.24s CPU 1m43.37s WALL
This run was terminated on: 9: 5:11 1Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=