Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:42:19
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
file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized
file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
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 28 15 4 2068 813 122
Max 29 16 5 2079 842 135
Sum 2083 1119 329 149545 59285 9095
bravais-lattice index = 14
lattice parameter (alat) = 9.1109 a.u.
unit-cell volume = 2123.7939 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 60.00
number of Kohn-Sham states= 72
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 259.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 9.110936 celldm(2)= 1.214154 celldm(3)= 2.312862
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.214154 0.000000 )
a(3) = ( 0.000000 0.000000 2.312862 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.823619 -0.000000 )
b(3) = ( 0.000000 0.000000 0.432365 )
PseudoPot. # 1 for Te read from file:
/users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d7fe42880ce6991a805b4693d1f2335c
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 1245 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 Rb read from file:
/users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 948b8f0a9070089a35782939cf30e963
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1219 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
Te 6.00 127.60000 Te( 1.00)
Rb 9.00 85.46780 Rb( 1.00)
8 Sym. Ops., with inversion, found ( 4 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( -0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.6070769 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.1564308 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.6070769 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.1564308 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 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 inversion
cryst. s( 5) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.6070769 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.1564308 )
isym = 7 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( -0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.6070769 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.1564308 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_2h (mmm)
there are 10 classes and 2 irreducible representations
the character table:
E -E C2 C2' C2'' i -i s_v s_v' s_v''
-C2 -C2' -C2'' -s_v -s_v' -s_v'
G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00
G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
C2' -C2' 3 -3
180 deg rotation - cart. axis [0,1,0]
C2'' -C2'' 4 -4
180 deg rotation - cart. axis [1,0,0]
i 5
inversion
-i -5
inversion E
s_v -s_v 6 -6
inv. 180 deg rotation - cart. axis [0,0,1]
s_v'-s_v' 7 -7
inv. 180 deg rotation - cart. axis [0,1,0]
s_v''-s_v' 8 -8
inv. 180 deg rotation - cart. axis [1,0,0]
Cartesian axes
number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667
k( 2) = ( 0.0000000 0.0000000 0.1441216), wk = 0.0333333
k( 3) = ( 0.0000000 0.2059047 -0.0000000), wk = 0.0333333
k( 4) = ( 0.0000000 0.2059047 0.1441216), wk = 0.0666667
k( 5) = ( 0.0000000 -0.4118094 0.0000000), wk = 0.0166667
k( 6) = ( 0.0000000 -0.4118094 0.1441216), wk = 0.0333333
k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333
k( 8) = ( 0.2000000 -0.0000000 0.1441216), wk = 0.0666667
k( 9) = ( 0.2000000 0.2059047 -0.0000000), wk = 0.0666667
k( 10) = ( 0.2000000 0.2059047 0.1441216), wk = 0.1333333
k( 11) = ( 0.2000000 -0.4118094 0.0000000), wk = 0.0333333
k( 12) = ( 0.2000000 -0.4118094 0.1441216), wk = 0.0666667
k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333
k( 14) = ( 0.4000000 -0.0000000 0.1441216), wk = 0.0666667
k( 15) = ( 0.4000000 0.2059047 -0.0000000), wk = 0.0666667
k( 16) = ( 0.4000000 0.2059047 0.1441216), wk = 0.1333333
k( 17) = ( 0.4000000 -0.4118094 0.0000000), wk = 0.0333333
k( 18) = ( 0.4000000 -0.4118094 0.1441216), wk = 0.0666667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333
k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667
k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667
k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333
k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333
k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667
k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667
k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333
k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333
k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667
k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333
k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667
k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667
k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333
k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333
k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667
Dense grid: 149545 G-vectors FFT dimensions: ( 48, 60, 108)
Smooth grid: 59285 G-vectors FFT dimensions: ( 36, 45, 80)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.24 Mb ( 214, 72)
NL pseudopotentials 0.44 Mb ( 107, 272)
Each V/rho on FFT grid 0.09 Mb ( 5760)
Each G-vector array 0.02 Mb ( 2070)
G-vector shells 0.01 Mb ( 1049)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.94 Mb ( 214, 288)
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.60 Mb ( 272, 2, 72)
Arrays for rho mixing 0.70 Mb ( 5760, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 59.90773, renormalised to 60.00000
Starting wfc are 96 randomized atomic wfcs
total cpu time spent up to now is 5.5 secs
per-process dynamical memory: 47.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.25E-04, avg # of iterations = 6.6
total cpu time spent up to now is 21.0 secs
total energy = -351.39177114 Ry
Harris-Foulkes estimate = -351.45408901 Ry
estimated scf accuracy < 0.12525265 Ry
iteration # 2 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.09E-04, avg # of iterations = 2.9
total cpu time spent up to now is 27.4 secs
total energy = -351.41284550 Ry
Harris-Foulkes estimate = -351.42213076 Ry
estimated scf accuracy < 0.01751431 Ry
iteration # 3 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.92E-05, avg # of iterations = 4.1
total cpu time spent up to now is 34.2 secs
total energy = -351.41735433 Ry
Harris-Foulkes estimate = -351.41852344 Ry
estimated scf accuracy < 0.00266942 Ry
iteration # 4 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.45E-06, avg # of iterations = 5.3
total cpu time spent up to now is 41.4 secs
total energy = -351.41804201 Ry
Harris-Foulkes estimate = -351.41810847 Ry
estimated scf accuracy < 0.00022331 Ry
iteration # 5 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.72E-07, avg # of iterations = 3.2
total cpu time spent up to now is 47.0 secs
total energy = -351.41808926 Ry
Harris-Foulkes estimate = -351.41808577 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 6 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.73E-09, avg # of iterations = 3.5
total cpu time spent up to now is 54.1 secs
total energy = -351.41809086 Ry
Harris-Foulkes estimate = -351.41809068 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 7 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.54E-10, avg # of iterations = 3.0
total cpu time spent up to now is 60.7 secs
total energy = -351.41809096 Ry
Harris-Foulkes estimate = -351.41809095 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 8 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.31E-11, avg # of iterations = 3.0
total cpu time spent up to now is 67.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7447 PWs) bands (ev):
-22.3165 -22.3165 -22.2779 -22.2779 -22.2754 -22.2754 -22.2371 -22.2371
-7.1883 -7.1883 -7.1298 -7.1298 -7.0444 -7.0444 -6.9068 -6.9068
-6.6439 -6.6439 -6.5491 -6.5491 -6.3180 -6.3180 -6.2610 -6.2610
-6.1222 -6.1222 -6.1214 -6.1214 -6.0547 -6.0547 -5.9830 -5.9830
-5.9330 -5.9330 -5.7310 -5.7310 -4.4334 -4.4334 -4.3066 -4.3066
1.4521 1.4521 1.8696 1.8696 2.6468 2.6468 2.8908 2.8908
3.3728 3.3728 3.4390 3.4390 3.6786 3.6786 4.0778 4.0778
4.6387 4.6387 4.9604 4.9604 5.9149 5.9149 6.4642 6.4642
7.0612 7.0612 7.9327 7.9328 7.9694 7.9694 8.0258 8.0258
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 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 0.1441 ( 7456 PWs) bands (ev):
-22.3111 -22.3111 -22.2966 -22.2966 -22.2568 -22.2568 -22.2424 -22.2424
-7.1764 -7.1764 -7.1483 -7.1483 -7.0112 -7.0112 -6.9434 -6.9434
-6.6176 -6.6176 -6.5728 -6.5728 -6.3007 -6.3007 -6.2642 -6.2642
-6.1205 -6.1205 -6.1025 -6.1025 -6.0742 -6.0742 -6.0420 -6.0420
-5.8526 -5.8526 -5.7619 -5.7619 -4.4008 -4.4008 -4.3374 -4.3374
1.5109 1.5109 1.6992 1.6992 2.8237 2.8237 2.9180 2.9180
3.4125 3.4125 3.4523 3.4523 3.7381 3.7381 3.9407 3.9407
4.6956 4.6956 4.8572 4.8572 5.8046 5.8046 6.0363 6.0363
7.3000 7.3000 7.8236 7.8236 8.2125 8.2126 8.4114 8.4115
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 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 0.2059-0.0000 ( 7433 PWs) bands (ev):
-22.3101 -22.3101 -22.2828 -22.2828 -22.2703 -22.2703 -22.2432 -22.2432
-7.2220 -7.2220 -7.1674 -7.1674 -7.1073 -7.1073 -6.9726 -6.9726
-6.5795 -6.5795 -6.5432 -6.5432 -6.3693 -6.3693 -6.2152 -6.2152
-6.1076 -6.1076 -6.0931 -6.0931 -6.0316 -6.0316 -5.9954 -5.9954
-5.8351 -5.8351 -5.7003 -5.7003 -4.3874 -4.3874 -4.3030 -4.3030
1.3000 1.3000 1.6923 1.6923 2.4710 2.4710 2.6408 2.6408
3.2592 3.2592 3.3002 3.3002 3.9717 3.9717 4.2045 4.2045
4.6303 4.6303 4.8125 4.8125 5.7891 5.7891 6.3403 6.3403
7.4983 7.4983 8.0174 8.0174 8.4358 8.4358 8.8496 8.8497
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 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 0.2059 0.1441 ( 7438 PWs) bands (ev):
-22.3057 -22.3057 -22.2942 -22.2942 -22.2590 -22.2590 -22.2475 -22.2475
-7.2040 -7.2040 -7.1660 -7.1660 -7.0942 -7.0942 -7.0172 -7.0172
-6.5687 -6.5687 -6.5513 -6.5513 -6.3464 -6.3464 -6.2799 -6.2799
-6.0962 -6.0962 -6.0720 -6.0720 -6.0144 -6.0144 -5.9830 -5.9830
-5.8078 -5.8078 -5.7338 -5.7338 -4.3703 -4.3703 -4.3278 -4.3278
1.4011 1.4011 1.6255 1.6255 2.4161 2.4161 2.6336 2.6336
3.2714 3.2714 3.3045 3.3045 3.9792 3.9792 4.1500 4.1500
4.6716 4.6716 4.7577 4.7577 5.9412 5.9412 6.2578 6.2578
7.6699 7.6699 8.0590 8.0590 8.2935 8.2935 8.7673 8.7673
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.4118 0.0000 ( 7424 PWs) bands (ev):
-22.2957 -22.2957 -22.2957 -22.2957 -22.2574 -22.2574 -22.2574 -22.2574
-7.2490 -7.2490 -7.2490 -7.2490 -7.0688 -7.0688 -7.0688 -7.0688
-6.5357 -6.5357 -6.5357 -6.5357 -6.3167 -6.3167 -6.3167 -6.3167
-6.1122 -6.1122 -6.1122 -6.1122 -5.9546 -5.9546 -5.9546 -5.9546
-5.7062 -5.7062 -5.7062 -5.7062 -4.3241 -4.3241 -4.3241 -4.3241
1.3138 1.3138 1.3138 1.3138 2.4678 2.4678 2.4678 2.4678
3.2165 3.2165 3.2165 3.2165 4.0156 4.0156 4.0156 4.0156
4.6179 4.6179 4.6179 4.6179 6.2472 6.2472 6.2472 6.2472
8.3596 8.3596 8.3596 8.3596 9.0445 9.0445 9.0445 9.0446
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 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 = 0.0000-0.4118 0.1441 ( 7410 PWs) bands (ev):
-22.2957 -22.2957 -22.2957 -22.2957 -22.2573 -22.2573 -22.2573 -22.2573
-7.2127 -7.2127 -7.2127 -7.2127 -7.1153 -7.1153 -7.1153 -7.1153
-6.5347 -6.5347 -6.5347 -6.5347 -6.3288 -6.3288 -6.3288 -6.3288
-6.0612 -6.0612 -6.0612 -6.0612 -5.9802 -5.9802 -5.9802 -5.9802
-5.7045 -5.7045 -5.7045 -5.7045 -4.3325 -4.3325 -4.3325 -4.3325
1.4433 1.4433 1.4433 1.4433 2.2206 2.2206 2.2206 2.2206
3.2070 3.2070 3.2070 3.2070 4.1640 4.1640 4.1640 4.1640
4.6730 4.6730 4.6730 4.6730 6.1932 6.1932 6.1932 6.1932
8.4739 8.4739 8.4739 8.4739 8.9015 8.9015 8.9015 8.9015
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0000-0.0000 ( 7457 PWs) bands (ev):
-22.3153 -22.3153 -22.2769 -22.2769 -22.2744 -22.2744 -22.2363 -22.2363
-7.1774 -7.1774 -7.1253 -7.1253 -7.0558 -7.0558 -7.0276 -7.0276
-6.6015 -6.6015 -6.5327 -6.5327 -6.3614 -6.3614 -6.2333 -6.2333
-6.1773 -6.1773 -6.1258 -6.1258 -6.0559 -6.0559 -5.9340 -5.9340
-5.8296 -5.8296 -5.7487 -5.7487 -4.4071 -4.4071 -4.2691 -4.2691
1.4301 1.4301 1.8675 1.8675 2.5622 2.5622 2.6361 2.6361
3.0379 3.0379 3.1513 3.1513 3.6582 3.6582 3.9400 3.9400
4.2539 4.2539 4.3877 4.3877 5.9140 5.9140 6.4115 6.4115
7.9814 7.9814 8.2171 8.2171 8.3547 8.3547 8.4032 8.4032
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0000 0.1441 ( 7447 PWs) bands (ev):
-22.3100 -22.3100 -22.2955 -22.2955 -22.2559 -22.2559 -22.2415 -22.2415
-7.1683 -7.1683 -7.1432 -7.1432 -7.0446 -7.0446 -7.0262 -7.0262
-6.5907 -6.5907 -6.5480 -6.5480 -6.3469 -6.3469 -6.2804 -6.2804
-6.1369 -6.1369 -6.1176 -6.1176 -6.0584 -6.0584 -5.9915 -5.9915
-5.7969 -5.7969 -5.7326 -5.7326 -4.3755 -4.3755 -4.3064 -4.3064
1.5089 1.5089 1.7159 1.7159 2.5901 2.5901 2.6757 2.6757
3.1092 3.1092 3.2266 3.2266 3.6596 3.6596 3.8400 3.8400
4.2430 4.2430 4.3585 4.3585 5.9032 5.9032 6.1485 6.1485
8.1667 8.1667 8.5562 8.5562 8.6076 8.6076 8.7217 8.7218
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2059-0.0000 ( 7437 PWs) bands (ev):
-22.3089 -22.3089 -22.2818 -22.2818 -22.2693 -22.2693 -22.2424 -22.2424
-7.1924 -7.1924 -7.1498 -7.1498 -7.1049 -7.1049 -7.0164 -7.0164
-6.5807 -6.5807 -6.5311 -6.5311 -6.3724 -6.3724 -6.2437 -6.2437
-6.1337 -6.1337 -6.1055 -6.1055 -6.0275 -6.0275 -5.9940 -5.9940
-5.7935 -5.7935 -5.7269 -5.7269 -4.3851 -4.3851 -4.2887 -4.2887
1.3783 1.3783 1.7417 1.7417 2.4702 2.4702 2.5430 2.5430
2.9453 2.9453 3.0252 3.0252 3.8604 3.8604 4.0701 4.0701
4.3645 4.3645 4.4663 4.4663 5.9203 5.9203 6.3560 6.3560
8.1891 8.1891 8.2734 8.2734 8.9196 8.9196 9.0149 9.0149
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2059 0.1441 ( 7428 PWs) bands (ev):
-22.3046 -22.3046 -22.2931 -22.2931 -22.2581 -22.2581 -22.2466 -22.2466
-7.1831 -7.1831 -7.1525 -7.1525 -7.0908 -7.0908 -7.0364 -7.0364
-6.5743 -6.5743 -6.5499 -6.5499 -6.3503 -6.3503 -6.2902 -6.2902
-6.1164 -6.1164 -6.0937 -6.0937 -6.0174 -6.0174 -6.0010 -6.0010
-5.7787 -5.7787 -5.7327 -5.7327 -4.3645 -4.3645 -4.3162 -4.3162
1.4692 1.4692 1.6645 1.6645 2.4219 2.4219 2.5433 2.5433
2.9575 2.9575 3.0416 3.0416 3.8788 3.8788 4.0053 4.0053
4.3841 4.3841 4.4754 4.4754 6.0431 6.0431 6.2845 6.2845
8.3184 8.3184 8.3960 8.3960 8.7767 8.7767 8.9881 8.9881
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.4118 0.0000 ( 7422 PWs) bands (ev):
-22.2946 -22.2946 -22.2946 -22.2946 -22.2564 -22.2564 -22.2564 -22.2564
-7.2248 -7.2248 -7.1839 -7.1839 -7.0859 -7.0859 -7.0432 -7.0432
-6.5645 -6.5645 -6.5179 -6.5179 -6.3273 -6.3273 -6.3002 -6.3002
-6.1542 -6.1542 -6.1249 -6.1249 -5.9775 -5.9775 -5.9598 -5.9598
-5.7585 -5.7585 -5.7353 -5.7353 -4.3375 -4.3375 -4.3353 -4.3353
1.4419 1.4419 1.4493 1.4493 2.4723 2.4723 2.4933 2.4933
2.9563 2.9563 2.9865 2.9865 3.9868 3.9868 3.9901 3.9901
4.3550 4.3550 4.3802 4.3802 6.3410 6.3410 6.3518 6.3518
8.4978 8.4978 8.4979 8.4979 9.2473 9.2473 9.2637 9.2637
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.4118 0.1441 ( 7436 PWs) bands (ev):
-22.2946 -22.2946 -22.2946 -22.2946 -22.2564 -22.2564 -22.2564 -22.2564
-7.1955 -7.1955 -7.1602 -7.1602 -7.1138 -7.1138 -7.0774 -7.0774
-6.5599 -6.5599 -6.5390 -6.5390 -6.3236 -6.3236 -6.3129 -6.3129
-6.1090 -6.1090 -6.0911 -6.0911 -5.9928 -5.9928 -5.9870 -5.9870
-5.7508 -5.7508 -5.7396 -5.7396 -4.3407 -4.3407 -4.3396 -4.3396
1.5279 1.5279 1.5330 1.5330 2.3084 2.3084 2.3191 2.3191
2.9350 2.9350 2.9492 2.9492 4.0568 4.0568 4.0606 4.0606
4.5209 4.5209 4.5280 4.5280 6.2065 6.2065 6.2118 6.2118
8.6349 8.6349 8.6454 8.6454 9.0487 9.0487 9.0714 9.0714
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.0000-0.0000 ( 7421 PWs) bands (ev):
-22.3134 -22.3134 -22.2753 -22.2753 -22.2727 -22.2727 -22.2348 -22.2348
-7.2086 -7.2086 -7.1621 -7.1621 -7.1000 -7.1000 -7.0589 -7.0589
-6.5328 -6.5328 -6.5149 -6.5149 -6.3949 -6.3949 -6.2363 -6.2363
-6.1869 -6.1869 -6.1571 -6.1571 -6.0710 -6.0710 -5.9299 -5.9299
-5.8060 -5.8060 -5.6161 -5.6161 -4.3682 -4.3682 -4.2063 -4.2063
1.4214 1.4214 1.8500 1.8500 1.9048 1.9048 2.3257 2.3257
2.9177 2.9177 3.0770 3.0770 3.4175 3.4175 3.5784 3.5784
3.8992 3.8992 4.0207 4.0207 5.9785 5.9785 6.3362 6.3362
8.6365 8.6365 8.9323 8.9323 9.3820 9.3822 9.4531 9.4536
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.0000 0.1441 ( 7381 PWs) bands (ev):
-22.3081 -22.3081 -22.2937 -22.2937 -22.2543 -22.2543 -22.2400 -22.2400
-7.1773 -7.1773 -7.1484 -7.1484 -7.1214 -7.1214 -7.0874 -7.0874
-6.5462 -6.5462 -6.5263 -6.5263 -6.3631 -6.3631 -6.2920 -6.2920
-6.1599 -6.1599 -6.1402 -6.1402 -6.0367 -6.0367 -5.9617 -5.9617
-5.7543 -5.7543 -5.6557 -5.6557 -4.3324 -4.3324 -4.2516 -4.2516
1.5267 1.5267 1.7398 1.7398 1.9996 1.9996 2.2139 2.2139
2.9929 2.9929 3.1137 3.1137 3.4367 3.4367 3.5454 3.5454
3.8413 3.8413 3.9229 3.9229 6.0991 6.0991 6.2724 6.2724
8.7146 8.7146 8.9405 8.9405 9.3809 9.3809 9.4467 9.4468
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2059-0.0000 ( 7415 PWs) bands (ev):
-22.3071 -22.3071 -22.2802 -22.2802 -22.2677 -22.2677 -22.2409 -22.2409
-7.1699 -7.1699 -7.1511 -7.1511 -7.0908 -7.0908 -7.0517 -7.0517
-6.5509 -6.5509 -6.5159 -6.5159 -6.3764 -6.3764 -6.2448 -6.2448
-6.1669 -6.1669 -6.1413 -6.1413 -6.0348 -6.0348 -5.9874 -5.9874
-5.8418 -5.8418 -5.7027 -5.7027 -4.3758 -4.3758 -4.2653 -4.2653
1.4909 1.4909 1.8201 1.8201 2.0801 2.0801 2.3578 2.3578
2.8260 2.8260 2.8948 2.8948 3.5789 3.5789 3.6760 3.6760
4.1346 4.1346 4.3380 4.3380 6.0975 6.0975 6.3681 6.3681
7.8641 7.8641 8.4665 8.4665 9.1564 9.1564 9.6589 9.6591
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2059 0.1441 ( 7428 PWs) bands (ev):
-22.3029 -22.3029 -22.2914 -22.2914 -22.2565 -22.2565 -22.2451 -22.2451
-7.1618 -7.1618 -7.1449 -7.1449 -7.0913 -7.0913 -7.0594 -7.0594
-6.5622 -6.5622 -6.5447 -6.5447 -6.3430 -6.3430 -6.2895 -6.2895
-6.1437 -6.1437 -6.1114 -6.1114 -6.0343 -6.0343 -5.9987 -5.9987
-5.8049 -5.8049 -5.7326 -5.7326 -4.3513 -4.3513 -4.2961 -4.2961
1.5691 1.5691 1.7336 1.7336 2.1495 2.1495 2.2924 2.2924
2.8190 2.8190 2.9193 2.9193 3.5838 3.5838 3.6462 3.6462
4.1241 4.1241 4.3205 4.3205 6.1660 6.1660 6.3627 6.3627
8.1367 8.1367 8.6554 8.6554 8.9131 8.9131 9.1313 9.1313
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.4118 0.0000 ( 7406 PWs) bands (ev):
-22.2930 -22.2930 -22.2930 -22.2930 -22.2548 -22.2548 -22.2548 -22.2548
-7.1681 -7.1681 -7.1365 -7.1365 -7.0569 -7.0569 -7.0271 -7.0271
-6.5549 -6.5549 -6.5088 -6.5088 -6.3343 -6.3343 -6.3017 -6.3017
-6.1645 -6.1645 -6.1495 -6.1495 -5.9981 -5.9981 -5.9663 -5.9663
-5.8718 -5.8718 -5.8386 -5.8386 -4.3536 -4.3536 -4.3521 -4.3521
1.6438 1.6438 1.6497 1.6497 2.3448 2.3448 2.3574 2.3574
2.8222 2.8222 2.8383 2.8383 3.7376 3.7376 3.7388 3.7388
4.3428 4.3428 4.3550 4.3550 6.5210 6.5210 6.5256 6.5256
7.6879 7.6879 7.6892 7.6892 9.1704 9.1704 9.1818 9.1818
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.4118 0.1441 ( 7430 PWs) bands (ev):
-22.2930 -22.2930 -22.2930 -22.2930 -22.2548 -22.2548 -22.2548 -22.2548
-7.1596 -7.1596 -7.1441 -7.1441 -7.0449 -7.0449 -7.0302 -7.0302
-6.5655 -6.5655 -6.5467 -6.5467 -6.2955 -6.2955 -6.2863 -6.2863
-6.1732 -6.1732 -6.1612 -6.1612 -5.9965 -5.9965 -5.9854 -5.9854
-5.8489 -5.8489 -5.8355 -5.8355 -4.3550 -4.3550 -4.3542 -4.3542
1.6669 1.6669 1.6703 1.6703 2.3331 2.3331 2.3420 2.3420
2.7531 2.7531 2.7638 2.7638 3.7153 3.7153 3.7179 3.7179
4.5569 4.5569 4.5619 4.5619 6.2663 6.2663 6.2666 6.2666
7.9857 7.9857 7.9919 7.9919 8.7547 8.7547 8.7645 8.7645
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 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 5.4323 ev
! total energy = -351.41809097 Ry
Harris-Foulkes estimate = -351.41809097 Ry
estimated scf accuracy < 2.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -47.11703324 Ry
hartree contribution = 44.54187754 Ry
xc contribution = -143.95275395 Ry
ewald contribution = -204.89018133 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 8 iterations
Writing output data file RbTe.save
init_run : 2.90s CPU 3.00s WALL ( 1 calls)
electrons : 61.37s CPU 62.08s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.14s CPU 2.16s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 52.67s CPU 53.21s WALL ( 9 calls)
sum_band : 7.65s CPU 7.76s WALL ( 9 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls)
v_h : 0.01s CPU 0.01s WALL ( 9 calls)
v_xc : 0.05s CPU 0.05s WALL ( 9 calls)
newd : 1.03s CPU 1.06s WALL ( 9 calls)
mix_rho : 0.04s CPU 0.03s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.07s WALL ( 342 calls)
cegterg : 51.36s CPU 51.83s WALL ( 162 calls)
Called by sum_band:
sum_band:bec : 1.44s CPU 1.44s WALL ( 162 calls)
addusdens : 0.52s CPU 0.53s WALL ( 9 calls)
Called by *egterg:
h_psi : 32.28s CPU 32.75s WALL ( 837 calls)
s_psi : 2.51s CPU 2.45s WALL ( 837 calls)
g_psi : 0.02s CPU 0.03s WALL ( 657 calls)
cdiaghg : 15.01s CPU 15.09s WALL ( 801 calls)
cegterg:over : 1.46s CPU 1.45s WALL ( 657 calls)
cegterg:upda : 0.82s CPU 0.84s WALL ( 657 calls)
cegterg:last : 0.35s CPU 0.30s WALL ( 162 calls)
cdiaghg:chol : 0.53s CPU 0.58s WALL ( 801 calls)
cdiaghg:inve : 0.40s CPU 0.40s WALL ( 801 calls)
cdiaghg:para : 1.06s CPU 1.00s WALL ( 1602 calls)
Called by h_psi:
h_psi:vloc : 28.40s CPU 28.80s WALL ( 837 calls)
h_psi:vnl : 3.85s CPU 3.92s WALL ( 837 calls)
add_vuspsi : 2.06s CPU 2.05s WALL ( 837 calls)
General routines
calbec : 2.43s CPU 2.49s WALL ( 999 calls)
fft : 0.16s CPU 0.14s WALL ( 273 calls)
ffts : 0.03s CPU 0.03s WALL ( 72 calls)
fftw : 32.20s CPU 32.79s WALL ( 155356 calls)
interpolate : 0.07s CPU 0.07s WALL ( 72 calls)
Parallel routines
fft_scatter : 24.57s CPU 24.59s WALL ( 155701 calls)
PWSCF : 1m 9.47s CPU 1m11.75s WALL
This run was terminated on: 8:43:30 1Feb2017
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JOB DONE.
=------------------------------------------------------------------------------=