Program PWSCF v.5.1.1 starts on 28Aug2015 at 0:35:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 62 29 8 2234 733 115
Max 63 30 9 2237 753 117
Sum 2989 1417 421 107299 35629 5577
bravais-lattice index = 14
lattice parameter (alat) = 7.8010 a.u.
unit-cell volume = 335.6826 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 20.00
number of Kohn-Sham states= 28
kinetic-energy cutoff = 85.0000 Ry
charge density cutoff = 711.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.800958 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for Po read from file:
/home/autes/Pseudo/Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: b83a330bf4f76001f5723c9cad49035a
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1283 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 Be read from file:
/home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee
Pseudo is Ultrasoft, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1041 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
Po 16.00 210.00000 Po( 1.00)
Be 4.00 9.01220 Be( 1.00)
6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group C_3v (3m)
there are 6 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3s_v -3s_v
G_4 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6 1.00 -1.00 -1.00 1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3s_v -3s_v
G_4 0.00 0.00 0.00 0.00 0.00 0.00
G_5 0.00 0.00 0.00 0.00 1.00 -1.00
G_6 0.00 0.00 0.00 0.00 -1.00 1.00
the symmetry operations in each class:
E 1
2C3 2 3
3s_v 4 5 -6
3s_v 6 -4 -5
-E -1
-2C3 -2 -3
Cartesian axes
number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309
k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927
k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927
k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927
k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927
k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927
k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927
k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927
k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927
k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927
k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927
k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927
k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927
k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927
k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927
k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927
k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927
k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927
k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927
k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927
k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927
k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927
k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854
k( 27) = ( 0.1428571 0.2474358 0.0000000), wk = 0.0174927
k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854
k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854
k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854
k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854
k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854
k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854
k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854
k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854
k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854
k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854
k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854
k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854
k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927
k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854
k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854
k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927
k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309
k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927
k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927
k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927
k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927
k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927
k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927
k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927
k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927
k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927
k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927
k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927
k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927
k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927
k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927
k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927
k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927
k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927
k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927
k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927
k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927
k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927
k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854
k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927
k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854
k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854
k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854
k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854
k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854
k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854
k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854
k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854
k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854
k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854
k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854
k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854
k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927
k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854
k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854
k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927
k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854
Dense grid: 107299 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 35629 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.08 Mb ( 198, 28)
NL pseudopotentials 0.07 Mb ( 99, 48)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.02 Mb ( 2237)
G-vector shells 0.00 Mb ( 624)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.34 Mb ( 198, 112)
Each subspace H/S matrix 0.19 Mb ( 112, 112)
Each <psi_i|beta_j> matrix 0.04 Mb ( 48, 2, 28)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Initial potential from superposition of free atoms
starting charge 19.99935, renormalised to 20.00000
Starting wfc are 28 randomized atomic wfcs
total cpu time spent up to now is 39.5 secs
per-process dynamical memory: 38.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 85.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.62E-04, avg # of iterations = 3.3
total cpu time spent up to now is 51.6 secs
total energy = -224.35290398 Ry
Harris-Foulkes estimate = -224.36135220 Ry
estimated scf accuracy < 0.03374263 Ry
iteration # 2 ecut= 85.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 1.0
total cpu time spent up to now is 55.6 secs
total energy = -224.35175464 Ry
Harris-Foulkes estimate = -224.35442290 Ry
estimated scf accuracy < 0.00977197 Ry
iteration # 3 ecut= 85.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.89E-05, avg # of iterations = 3.2
total cpu time spent up to now is 60.5 secs
total energy = -224.35316288 Ry
Harris-Foulkes estimate = -224.35335023 Ry
estimated scf accuracy < 0.00116846 Ry
iteration # 4 ecut= 85.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.84E-06, avg # of iterations = 3.3
total cpu time spent up to now is 65.4 secs
total energy = -224.35330294 Ry
Harris-Foulkes estimate = -224.35345055 Ry
estimated scf accuracy < 0.00028657 Ry
iteration # 5 ecut= 85.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.43E-06, avg # of iterations = 3.0
total cpu time spent up to now is 70.0 secs
total energy = -224.35340165 Ry
Harris-Foulkes estimate = -224.35342665 Ry
estimated scf accuracy < 0.00008650 Ry
iteration # 6 ecut= 85.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.33E-07, avg # of iterations = 2.9
total cpu time spent up to now is 74.5 secs
total energy = -224.35343007 Ry
Harris-Foulkes estimate = -224.35341958 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 7 ecut= 85.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.12E-09, avg # of iterations = 4.6
total cpu time spent up to now is 81.6 secs
total energy = -224.35343693 Ry
Harris-Foulkes estimate = -224.35343146 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 8 ecut= 85.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.07E-10, avg # of iterations = 2.4
total cpu time spent up to now is 85.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev):
-93.0528 -93.0528 -22.0422 -22.0422 -22.0422 -22.0422 -18.6370 -18.6370
-18.6180 -18.6180 -18.6180 -18.6180 -5.6449 -5.6449 5.8985 5.8985
8.7578 8.7578 8.7578 8.7578 9.8172 9.8172 11.2950 11.2950
11.4628 11.4628 11.4628 11.4628
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1750 ( 4468 PWs) bands (ev):
-93.0528 -93.0528 -22.0422 -22.0417 -22.0409 -22.0409 -18.6352 -18.6352
-18.6182 -18.6182 -18.6164 -18.6155 -5.4966 -5.4966 5.2080 5.2080
7.3400 7.3400 8.3884 8.3949 10.4281 10.4281 11.5848 11.5848
11.9178 11.9514 12.6710 12.6710
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3499 ( 4450 PWs) bands (ev):
-93.0528 -93.0528 -22.0416 -22.0410 -22.0381 -22.0381 -18.6314 -18.6314
-18.6185 -18.6185 -18.6120 -18.6109 -5.1189 -5.1189 3.6066 3.6066
6.4350 6.4350 7.8250 7.8330 10.2543 10.2543 12.1111 12.1111
12.4574 12.4999 14.6584 14.6584
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.5249 ( 4437 PWs) bands (ev):
-93.0528 -93.0528 -22.0409 -22.0407 -22.0358 -22.0358 -18.6290 -18.6290
-18.6180 -18.6180 -18.6081 -18.6076 -4.7522 -4.7522 2.4283 2.4283
6.0602 6.0602 7.4943 7.4978 10.0959 10.0959 12.2538 12.2538
12.5179 12.5325 15.0892 15.0892
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.0583 ( 4468 PWs) bands (ev):
-93.0528 -93.0528 -22.0422 -22.0417 -22.0409 -22.0409 -18.6352 -18.6352
-18.6182 -18.6182 -18.6164 -18.6155 -5.4966 -5.4966 5.2080 5.2080
7.3400 7.3400 8.3884 8.3949 10.4281 10.4281 11.5848 11.5848
11.9178 11.9514 12.6710 12.6710
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.1166 ( 4464 PWs) bands (ev):
-93.0528 -93.0528 -22.0416 -22.0416 -22.0408 -22.0408 -18.6346 -18.6346
-18.6172 -18.6172 -18.6163 -18.6163 -5.4471 -5.4471 5.1407 5.1407
7.1208 7.1208 7.8070 7.8070 10.7643 10.7643 11.4910 11.4910
12.4612 12.4612 12.8099 12.8099
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.2916 ( 4452 PWs) bands (ev):
-93.0528 -93.0528 -22.0411 -22.0406 -22.0387 -22.0387 -18.6318 -18.6313
-18.6174 -18.6173 -18.6131 -18.6123 -5.1434 -5.1433 3.9730 4.0978
6.0337 6.2959 7.2323 7.2417 10.8377 10.8397 11.6255 12.0105
13.0860 13.2083 13.6316 13.6410
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.4666 ( 4447 PWs) bands (ev):
-93.0528 -93.0528 -22.0404 -22.0400 -22.0365 -22.0361 -18.6289 -18.6280
-18.6173 -18.6170 -18.6092 -18.6088 -4.7585 -4.7583 2.7404 2.8688
5.4345 5.7612 6.7913 6.8340 10.7947 10.8401 12.1518 12.2460
13.2926 13.3311 14.1979 14.4297
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.5832 ( 4446 PWs) bands (ev):
-93.0528 -93.0528 -22.0401 -22.0399 -22.0360 -22.0353 -18.6279 -18.6270
-18.6171 -18.6168 -18.6081 -18.6079 -4.6209 -4.6207 2.3640 2.4956
5.1901 5.5401 6.7625 6.8429 10.7985 10.8762 12.2867 12.3220
13.0280 13.0568 15.2378 15.6606
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.4082 ( 4441 PWs) bands (ev):
-93.0528 -93.0528 -22.0408 -22.0401 -22.0373 -22.0367 -18.6294 -18.6286
-18.6178 -18.6177 -18.6103 -18.6097 -4.8823 -4.8820 3.0803 3.2489
5.3376 5.7311 7.1545 7.2563 10.9350 11.0388 12.3109 12.3492
12.8311 12.8372 14.3354 14.6548
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.2333 ( 4445 PWs) bands (ev):
-93.0528 -93.0528 -22.0416 -22.0409 -22.0395 -22.0393 -18.6328 -18.6324
-18.6183 -18.6180 -18.6140 -18.6131 -5.2700 -5.2698 4.3144 4.4796
6.1430 6.5260 7.7625 7.8748 10.9362 11.0345 11.7453 11.8185
12.3630 12.5036 13.5288 13.6143
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.1166 ( 4450 PWs) bands (ev):
-93.0528 -93.0528 -22.0416 -22.0410 -22.0381 -22.0381 -18.6314 -18.6314
-18.6185 -18.6185 -18.6120 -18.6109 -5.1189 -5.1189 3.6066 3.6066
6.4350 6.4350 7.8250 7.8330 10.2543 10.2543 12.1111 12.1111
12.4574 12.4999 14.6584 14.6584
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.0583 ( 4452 PWs) bands (ev):
-93.0528 -93.0528 -22.0411 -22.0406 -22.0387 -22.0387 -18.6318 -18.6313
-18.6174 -18.6173 -18.6131 -18.6123 -5.1434 -5.1433 3.9730 4.0979
6.0337 6.2959 7.2323 7.2417 10.8377 10.8397 11.6255 12.0105
13.0860 13.2083 13.6316 13.6410
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.2333 ( 4476 PWs) bands (ev):
-93.0528 -93.0528 -22.0399 -22.0399 -22.0379 -22.0379 -18.6305 -18.6305
-18.6151 -18.6151 -18.6118 -18.6118 -4.9404 -4.9404 3.7329 3.7329
5.6556 5.6556 6.6098 6.6098 10.0975 10.0975 11.5033 11.5033
14.0735 14.0735 14.9935 14.9935
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.4082 ( 4434 PWs) bands (ev):
-93.0528 -93.0528 -22.0393 -22.0389 -22.0365 -22.0361 -18.6288 -18.6277
-18.6149 -18.6143 -18.6093 -18.6089 -4.6271 -4.6270 2.9196 3.1192
4.8373 5.2486 6.0658 6.1288 10.2339 10.2741 11.5143 11.7894
14.2247 14.4323 15.2476 15.3207
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.6415 ( 4441 PWs) bands (ev):
-93.0528 -93.0528 -22.0387 -22.0385 -22.0362 -22.0351 -18.6270 -18.6252
-18.6148 -18.6137 -18.6094 -18.6084 -4.4472 -4.4471 2.5409 2.9149
4.0569 4.7075 5.9771 6.0898 10.4780 10.5328 13.1364 13.4242
13.9610 14.2579 14.9084 14.9485
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.4666 ( 4436 PWs) bands (ev):
-93.0528 -93.0528 -22.0394 -22.0386 -22.0369 -22.0354 -18.6271 -18.6253
-18.6159 -18.6158 -18.6096 -18.6091 -4.5762 -4.5759 2.7163 3.1449
4.0520 4.7412 6.4412 6.5514 10.9201 10.9430 13.3282 13.3308
13.8047 13.9015 14.6225 15.0433
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.2916 ( 4441 PWs) bands (ev):
-93.0528 -93.0528 -22.0408 -22.0401 -22.0373 -22.0367 -18.6294 -18.6286
-18.6178 -18.6177 -18.6103 -18.6097 -4.8823 -4.8820 3.0803 3.2489
5.3376 5.7311 7.1545 7.2563 10.9350 11.0388 12.3109 12.3492
12.8311 12.8372 14.3354 14.6548
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.1750 ( 4437 PWs) bands (ev):
-93.0528 -93.0528 -22.0409 -22.0407 -22.0358 -22.0358 -18.6290 -18.6290
-18.6180 -18.6180 -18.6081 -18.6076 -4.7522 -4.7522 2.4283 2.4283
6.0602 6.0602 7.4943 7.4978 10.0959 10.0959 12.2538 12.2538
12.5179 12.5325 15.0892 15.0892
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.0000 ( 4447 PWs) bands (ev):
-93.0528 -93.0528 -22.0404 -22.0400 -22.0365 -22.0361 -18.6289 -18.6280
-18.6173 -18.6170 -18.6092 -18.6088 -4.7585 -4.7583 2.7404 2.8688
5.4345 5.7612 6.7913 6.8340 10.7946 10.8401 12.1518 12.2460
13.2926 13.3311 14.1979 14.4297
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.1750 ( 4434 PWs) bands (ev):
-93.0528 -93.0528 -22.0393 -22.0389 -22.0365 -22.0361 -18.6288 -18.6277
-18.6149 -18.6143 -18.6093 -18.6089 -4.6271 -4.6270 2.9196 3.1192
4.8373 5.2486 6.0658 6.1288 10.2339 10.2741 11.5143 11.7894
14.2247 14.4323 15.2476 15.3207
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.3499 ( 4440 PWs) bands (ev):
-93.0528 -93.0528 -22.0386 -22.0386 -22.0355 -22.0355 -18.6283 -18.6283
-18.6136 -18.6136 -18.6069 -18.6069 -4.4426 -4.4426 2.6730 2.6730
4.9211 4.9211 5.9457 5.9457 9.6314 9.6314 10.6106 10.6106
15.8476 15.8476 17.0415 17.0415
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.6999 ( 4416 PWs) bands (ev):
-93.0528 -93.0528 -22.0383 -22.0382 -22.0356 -22.0350 -18.6278 -18.6264
-18.6137 -18.6127 -18.6078 -18.6068 -4.3587 -4.3587 2.5006 2.7278
4.3443 4.7971 5.6663 5.7472 9.9414 9.9976 11.1391 11.3942
15.4582 15.7679 16.6045 16.6660
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.5249 ( 4441 PWs) bands (ev):
-93.0528 -93.0528 -22.0387 -22.0385 -22.0362 -22.0351 -18.6270 -18.6252
-18.6148 -18.6137 -18.6094 -18.6084 -4.4472 -4.4471 2.5409 2.9149
4.0569 4.7075 5.9771 6.0898 10.4780 10.5328 13.1364 13.4242
13.9610 14.2579 14.9084 14.9485
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.3499 ( 4446 PWs) bands (ev):
-93.0528 -93.0528 -22.0401 -22.0399 -22.0360 -22.0353 -18.6279 -18.6270
-18.6171 -18.6168 -18.6081 -18.6079 -4.6209 -4.6207 2.3640 2.4956
5.1901 5.5401 6.7625 6.8429 10.7985 10.8762 12.2867 12.3220
13.0280 13.0568 15.2378 15.6606
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.1750 ( 4452 PWs) bands (ev):
-93.0528 -93.0528 -22.0411 -22.0406 -22.0387 -22.0387 -18.6318 -18.6313
-18.6174 -18.6173 -18.6131 -18.6123 -5.1434 -5.1433 3.9730 4.0979
6.0337 6.2959 7.2323 7.2417 10.8377 10.8397 11.6255 12.0105
13.0860 13.2083 13.6316 13.6410
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.0000 ( 4445 PWs) bands (ev):
-93.0528 -93.0528 -22.0416 -22.0409 -22.0395 -22.0393 -18.6328 -18.6324
-18.6183 -18.6180 -18.6140 -18.6131 -5.2700 -5.2698 4.3144 4.4796
6.1430 6.5260 7.7625 7.8748 10.9362 11.0345 11.7453 11.8185
12.3630 12.5036 13.5288 13.6143
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.3499 ( 4441 PWs) bands (ev):
-93.0528 -93.0528 -22.0402 -22.0394 -22.0375 -22.0368 -18.6294 -18.6282
-18.6165 -18.6163 -18.6105 -18.6102 -4.8288 -4.8285 3.2309 3.4822
4.9914 5.5121 6.4443 6.7548 11.1395 11.2743 11.8672 12.4288
12.8714 13.1221 14.0551 14.8293
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.6999 ( 4438 PWs) bands (ev):
-93.0528 -93.0528 -22.0393 -22.0387 -22.0365 -22.0353 -18.6274 -18.6253
-18.6156 -18.6152 -18.6092 -18.6088 -4.5364 -4.5362 2.6044 2.9122
4.3871 4.9911 5.9441 6.2461 11.4775 11.6534 11.9823 12.4881
13.4464 13.8832 14.6236 15.4072
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.2333 ( 4447 PWs) bands (ev):
-93.0528 -93.0528 -22.0404 -22.0400 -22.0365 -22.0361 -18.6289 -18.6280
-18.6173 -18.6170 -18.6092 -18.6088 -4.7585 -4.7583 2.7404 2.8688
5.4345 5.7612 6.7913 6.8340 10.7946 10.8401 12.1518 12.2460
13.2926 13.3311 14.1979 14.4297
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.0583 ( 4441 PWs) bands (ev):
-93.0528 -93.0528 -22.0408 -22.0401 -22.0373 -22.0367 -18.6294 -18.6286
-18.6178 -18.6177 -18.6103 -18.6097 -4.8823 -4.8820 3.0803 3.2489
5.3376 5.7311 7.1545 7.2563 10.9350 11.0388 12.3109 12.3492
12.8311 12.8372 14.3354 14.6548
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.1166 ( 4441 PWs) bands (ev):
-93.0528 -93.0528 -22.0402 -22.0394 -22.0375 -22.0368 -18.6294 -18.6282
-18.6165 -18.6163 -18.6105 -18.6102 -4.8288 -4.8285 3.2309 3.4822
4.9914 5.5121 6.4443 6.7548 11.1395 11.2743 11.8672 12.4288
12.8714 13.1220 14.0551 14.8293
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.2916 ( 4434 PWs) bands (ev):
-93.0528 -93.0528 -22.0393 -22.0389 -22.0365 -22.0361 -18.6288 -18.6277
-18.6149 -18.6143 -18.6093 -18.6089 -4.6271 -4.6270 2.9196 3.1192
4.8373 5.2486 6.0658 6.1288 10.2339 10.2740 11.5143 11.7894
14.2247 14.4323 15.2476 15.3207
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.7582 ( 4432 PWs) bands (ev):
-93.0528 -93.0528 -22.0386 -22.0380 -22.0361 -22.0353 -18.6277 -18.6255
-18.6140 -18.6129 -18.6091 -18.6080 -4.4173 -4.4173 2.6149 2.9384
4.2920 4.9053 5.3967 5.6206 10.7770 10.8723 11.6170 11.8775
13.9936 14.5367 15.5517 16.4026
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.5832 ( 4433 PWs) bands (ev):
-93.0528 -93.0528 -22.0384 -22.0374 -22.0366 -22.0351 -18.6268 -18.6238
-18.6135 -18.6124 -18.6105 -18.6092 -4.3758 -4.3757 2.5871 3.1875
3.6936 4.6194 5.3109 5.5726 11.3422 11.5735 13.0814 13.4014
13.5397 13.6823 14.3226 14.6953
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.4082 ( 4438 PWs) bands (ev):
-93.0528 -93.0528 -22.0393 -22.0387 -22.0365 -22.0353 -18.6274 -18.6253
-18.6156 -18.6152 -18.6092 -18.6088 -4.5364 -4.5362 2.6044 2.9122
4.3871 4.9911 5.9441 6.2461 11.4775 11.6534 11.9823 12.4881
13.4464 13.8832 14.6236 15.4072
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.1166 ( 4446 PWs) bands (ev):
-93.0528 -93.0528 -22.0401 -22.0399 -22.0360 -22.0353 -18.6279 -18.6270
-18.6171 -18.6168 -18.6081 -18.6079 -4.6209 -4.6207 2.3640 2.4956
5.1901 5.5401 6.7625 6.8429 10.7985 10.8762 12.2867 12.3220
13.0280 13.0568 15.2378 15.6606
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.4666 ( 4438 PWs) bands (ev):
-93.0528 -93.0528 -22.0393 -22.0387 -22.0365 -22.0353 -18.6274 -18.6253
-18.6156 -18.6152 -18.6092 -18.6088 -4.5364 -4.5362 2.6044 2.9122
4.3871 4.9911 5.9441 6.2461 11.4775 11.6534 11.9823 12.4881
13.4464 13.8832 14.6236 15.4072
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.6415 ( 4432 PWs) bands (ev):
-93.0528 -93.0528 -22.0386 -22.0380 -22.0361 -22.0353 -18.6277 -18.6255
-18.6140 -18.6129 -18.6091 -18.6080 -4.4173 -4.4173 2.6149 2.9384
4.2920 4.9053 5.3967 5.6206 10.7770 10.8723 11.6170 11.8775
13.9936 14.5367 15.5517 16.4026
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774-0.4082 ( 4416 PWs) bands (ev):
-93.0528 -93.0528 -22.0383 -22.0382 -22.0356 -22.0350 -18.6278 -18.6264
-18.6137 -18.6127 -18.6078 -18.6068 -4.3587 -4.3587 2.5006 2.7278
4.3443 4.7971 5.6663 5.7472 9.9414 9.9976 11.1391 11.3942
15.4582 15.7679 16.6045 16.6660
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.0583 ( 4441 PWs) bands (ev):
-93.0528 -93.0528 -22.0387 -22.0385 -22.0362 -22.0351 -18.6270 -18.6252
-18.6148 -18.6137 -18.6094 -18.6084 -4.4472 -4.4471 2.5409 2.9149
4.0569 4.7075 5.9771 6.0898 10.4780 10.5328 13.1364 13.4242
13.9610 14.2579 14.9084 14.9485
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.2333 ( 4438 PWs) bands (ev):
-93.0528 -93.0528 -22.0393 -22.0387 -22.0365 -22.0353 -18.6274 -18.6253
-18.6156 -18.6152 -18.6092 -18.6088 -4.5364 -4.5362 2.6044 2.9122
4.3871 4.9911 5.9441 6.2461 11.4775 11.6534 11.9823 12.4881
13.4464 13.8832 14.6236 15.4072
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.4082 ( 4436 PWs) bands (ev):
-93.0528 -93.0528 -22.0394 -22.0386 -22.0369 -22.0354 -18.6271 -18.6253
-18.6159 -18.6158 -18.6096 -18.6091 -4.5762 -4.5759 2.7163 3.1449
4.0520 4.7412 6.4412 6.5514 10.9201 10.9430 13.3282 13.3308
13.8047 13.9015 14.6225 15.0433
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598-0.2916 ( 4433 PWs) bands (ev):
-93.0528 -93.0528 -22.0384 -22.0374 -22.0366 -22.0351 -18.6268 -18.6238
-18.6135 -18.6124 -18.6105 -18.6092 -4.3758 -4.3757 2.5871 3.1875
3.6936 4.6194 5.3109 5.5726 11.3422 11.5735 13.0814 13.4014
13.5397 13.6823 14.3226 14.6953
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 9.3239 ev
! total energy = -224.35344198 Ry
Harris-Foulkes estimate = -224.35343695 Ry
estimated scf accuracy < 5.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -97.58155526 Ry
hartree contribution = 53.02654989 Ry
xc contribution = -57.45404457 Ry
ewald contribution = -122.34439204 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 8 iterations
Writing output data file BePo.save
init_run : 5.14s CPU 15.72s WALL ( 1 calls)
electrons : 44.38s CPU 46.49s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.79s CPU 2.33s WALL ( 1 calls)
potinit : 0.75s CPU 1.64s WALL ( 1 calls)
Called by electrons:
c_bands : 35.89s CPU 36.30s WALL ( 9 calls)
sum_band : 6.48s CPU 6.83s WALL ( 9 calls)
v_of_rho : 0.53s CPU 1.09s WALL ( 9 calls)
v_h : 0.01s CPU 0.01s WALL ( 9 calls)
v_xc : 0.52s CPU 0.73s WALL ( 9 calls)
newd : 1.22s CPU 1.44s WALL ( 9 calls)
mix_rho : 0.53s CPU 1.32s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.16s WALL ( 836 calls)
cegterg : 34.39s CPU 34.51s WALL ( 396 calls)
Called by sum_band:
sum_band:bec : 0.12s CPU 0.26s WALL ( 396 calls)
addusdens : 0.61s CPU 0.61s WALL ( 9 calls)
Called by *egterg:
h_psi : 23.60s CPU 24.26s WALL ( 1665 calls)
s_psi : 0.92s CPU 1.04s WALL ( 1665 calls)
g_psi : 0.04s CPU 0.06s WALL ( 1225 calls)
cdiaghg : 5.55s CPU 5.30s WALL ( 1577 calls)
cegterg:over : 2.35s CPU 2.01s WALL ( 1225 calls)
cegterg:upda : 0.14s CPU 0.51s WALL ( 1225 calls)
cegterg:last : 0.11s CPU 0.24s WALL ( 417 calls)
Called by h_psi:
h_psi:vloc : 20.74s CPU 21.24s WALL ( 1665 calls)
h_psi:vnl : 2.81s CPU 2.95s WALL ( 1665 calls)
add_vuspsi : 0.41s CPU 0.83s WALL ( 1665 calls)
General routines
calbec : 2.96s CPU 2.50s WALL ( 2061 calls)
fft : 0.67s CPU 1.57s WALL ( 273 calls)
ffts : 0.14s CPU 0.13s WALL ( 72 calls)
fftw : 22.62s CPU 22.96s WALL ( 143588 calls)
interpolate : 0.28s CPU 0.29s WALL ( 72 calls)
Parallel routines
fft_scatter : 14.51s CPU 15.15s WALL ( 143933 calls)
PWSCF : 0m57.38s CPU 1m30.69s WALL
This run was terminated on: 0:36:41 28Aug2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=