Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:48:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 144 processor cores
Number of MPI processes: 72
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 72
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 85 52 14 3507 1695 244
Max 86 53 15 3510 1710 247
Sum 6125 3777 1041 252529 122497 17657
bravais-lattice index = 14
lattice parameter (alat) = 15.4050 a.u.
unit-cell volume = 2564.3010 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 3
number of electrons = 192.00
number of Kohn-Sham states= 230
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 324.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 15.405046 celldm(2)= 1.000000 celldm(3)= 0.701423
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 0.701423 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 1.425673 )
PseudoPot. # 1 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for F read from file:
/users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1105 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Pb read from file:
/users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 75f9fe62f948a5acf869e43db2c29526
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1281 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
O 6.00 15.99940 O( 1.00)
F 7.00 18.99840 F( 1.00)
Pb 14.00 207.20000 Pb( 1.00)
8 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 = 2 180 deg rotation - cart. axis [0,0,1]
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 )
isym = 3 180 deg rotation - cart. axis [1,1,0]
cryst. s( 3) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 4) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 )
( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 inv. 180 deg rotation - cart. axis [0,1,0]
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 [1,0,0]
cryst. s( 6) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group D_2d (-42m)
there are 7 classes and 2 irreducible representations
the character table:
E -E 2S4 -2S4 C2 2C2' 2s_d
-C2 -2C2' -2s_d
G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00
G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2S4 7 8
inv. 90 deg rotation - cart. axis [0,0,-1]
-2S4 -7 -8
inv. 90 deg rotation - cart. axis [0,0,-1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
2C2' -2C2' 3 -3 4 -4
180 deg rotation - cart. axis [1,1,0]
2s_d -2s_d 5 -5 6 -6
inv. 180 deg rotation - cart. axis [0,1,0]
Cartesian axes
number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.3564183), wk = 0.0555556
k( 3) = ( 0.0000000 0.0000000 -0.7128367), wk = 0.0277778
k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111
k( 5) = ( 0.0000000 0.3333333 0.3564183), wk = 0.2222222
k( 6) = ( 0.0000000 0.3333333 -0.7128367), wk = 0.1111111
k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111
k( 8) = ( 0.3333333 0.3333333 0.3564183), wk = 0.2222222
k( 9) = ( 0.3333333 0.3333333 -0.7128367), wk = 0.1111111
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778
k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111
k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222
k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111
k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111
k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222
k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111
Dense grid: 252529 G-vectors FFT dimensions: ( 90, 90, 64)
Smooth grid: 122497 G-vectors FFT dimensions: ( 72, 72, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.54 Mb ( 438, 230)
NL pseudopotentials 1.47 Mb ( 219, 440)
Each V/rho on FFT grid 0.12 Mb ( 8100)
Each G-vector array 0.03 Mb ( 3509)
G-vector shells 0.01 Mb ( 1755)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 6.15 Mb ( 438, 920)
Each subspace H/S matrix 0.36 Mb ( 153, 153)
Each <psi_i|beta_j> matrix 3.09 Mb ( 440, 2, 230)
Arrays for rho mixing 0.99 Mb ( 8100, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 191.99176, renormalised to 192.00000
Starting wfc are 240 randomized atomic wfcs
total cpu time spent up to now is 7.5 secs
per-process dynamical memory: 9.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.4
total cpu time spent up to now is 19.9 secs
total energy = -1596.23532629 Ry
Harris-Foulkes estimate = -1601.11024300 Ry
estimated scf accuracy < 6.10896629 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.18E-03, avg # of iterations = 4.0
total cpu time spent up to now is 41.2 secs
total energy = -1593.19777842 Ry
Harris-Foulkes estimate = -1605.57164820 Ry
estimated scf accuracy < 39.32039175 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.18E-03, avg # of iterations = 4.0
total cpu time spent up to now is 61.9 secs
total energy = -1599.21821048 Ry
Harris-Foulkes estimate = -1600.52065251 Ry
estimated scf accuracy < 4.41448755 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.30E-03, avg # of iterations = 3.2
total cpu time spent up to now is 74.2 secs
total energy = -1599.62213877 Ry
Harris-Foulkes estimate = -1599.73591877 Ry
estimated scf accuracy < 0.67174150 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.50E-04, avg # of iterations = 5.8
total cpu time spent up to now is 89.5 secs
total energy = -1599.61158161 Ry
Harris-Foulkes estimate = -1599.66519103 Ry
estimated scf accuracy < 0.31726157 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.65E-04, avg # of iterations = 4.8
total cpu time spent up to now is 103.2 secs
total energy = -1599.57974508 Ry
Harris-Foulkes estimate = -1599.62183675 Ry
estimated scf accuracy < 0.13497814 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.03E-05, avg # of iterations = 6.3
total cpu time spent up to now is 119.7 secs
total energy = -1599.58634639 Ry
Harris-Foulkes estimate = -1599.60547271 Ry
estimated scf accuracy < 0.07407941 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.86E-05, avg # of iterations = 4.0
total cpu time spent up to now is 132.9 secs
total energy = -1599.59614349 Ry
Harris-Foulkes estimate = -1599.59796428 Ry
estimated scf accuracy < 0.00634141 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.30E-06, avg # of iterations = 4.7
total cpu time spent up to now is 149.1 secs
total energy = -1599.59721712 Ry
Harris-Foulkes estimate = -1599.59742490 Ry
estimated scf accuracy < 0.00060228 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.14E-07, avg # of iterations = 2.8
total cpu time spent up to now is 162.8 secs
total energy = -1599.59728797 Ry
Harris-Foulkes estimate = -1599.59733366 Ry
estimated scf accuracy < 0.00010532 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.49E-08, avg # of iterations = 3.0
total cpu time spent up to now is 177.3 secs
total energy = -1599.59731585 Ry
Harris-Foulkes estimate = -1599.59732483 Ry
estimated scf accuracy < 0.00002446 Ry
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 189.6 secs
total energy = -1599.59732037 Ry
Harris-Foulkes estimate = -1599.59732049 Ry
estimated scf accuracy < 0.00000105 Ry
iteration # 13 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.45E-10, avg # of iterations = 3.0
total cpu time spent up to now is 205.2 secs
total energy = -1599.59732062 Ry
Harris-Foulkes estimate = -1599.59732067 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 14 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.97E-11, avg # of iterations = 3.0
total cpu time spent up to now is 220.8 secs
total energy = -1599.59732066 Ry
Harris-Foulkes estimate = -1599.59732066 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 15 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.38E-12, avg # of iterations = 3.1
total cpu time spent up to now is 235.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 15341 PWs) bands (ev):
-16.0157 -16.0157 -15.9610 -15.9610 -15.9602 -15.9602 -15.9200 -15.9200
-15.5405 -15.5405 -15.5394 -15.5394 -15.5372 -15.5372 -15.5342 -15.5342
-13.8283 -13.8283 -10.6284 -10.6284 -10.5962 -10.5962 -10.4970 -10.4970
-10.4911 -10.4911 -10.4721 -10.4721 -10.4201 -10.4201 -10.4114 -10.4114
-10.0393 -10.0393 -9.9982 -9.9982 -9.9330 -9.9330 -9.8045 -9.8045
-9.7954 -9.7954 -9.7799 -9.7799 -9.7364 -9.7364 -9.6373 -9.6373
-9.5769 -9.5769 -8.8497 -8.8497 -8.8305 -8.8305 -8.2624 -8.2624
-8.0891 -8.0891 -8.0633 -8.0633 -8.0376 -8.0376 -7.9458 -7.9458
-7.9376 -7.9376 -7.8997 -7.8997 -7.8987 -7.8987 -7.8663 -7.8663
-7.8444 -7.8444 -7.8255 -7.8255 -7.8164 -7.8164 -7.3020 -7.3020
-7.2951 -7.2951 -7.2926 -7.2926 -7.2751 -7.2751 -7.2337 -7.2337
-7.1575 -7.1575 -7.1279 -7.1279 -7.1079 -7.1079 -7.0869 -7.0869
-7.0664 -7.0664 -6.9816 -6.9816 -6.7504 -6.7504 -6.4451 -6.4451
-1.5595 -1.5595 -1.5208 -1.5208 -1.1946 -1.1946 -0.4021 -0.4021
-0.3472 -0.3472 -0.2107 -0.2107 -0.2048 -0.2048 1.0663 1.0663
1.4465 1.4465 1.5180 1.5180 1.6425 1.6425 1.9729 1.9729
2.1009 2.1009 2.1849 2.1849 2.2019 2.2019 2.2866 2.2866
2.3054 2.3054 2.4947 2.4947 2.6966 2.6966 2.7140 2.7140
3.1236 3.1236 3.1407 3.1407 3.1417 3.1417 3.1551 3.1551
3.4381 3.4381 3.5160 3.5160 3.6297 3.6297 3.7086 3.7086
3.7094 3.7094 3.7301 3.7301 3.9496 3.9496 4.2984 4.2984
5.0109 5.0109 5.0215 5.0215 5.1851 5.1851 5.5781 5.5781
5.5839 5.5839 5.7941 5.7941 6.1746 6.1746 6.2032 6.2032
6.3782 6.3782 7.4058 7.4058 8.0350 8.0350 8.0657 8.0657
8.0703 8.0703 8.8308 8.8308 9.6714 9.6714 10.0397 10.0397
10.2705 10.2705 10.4632 10.4632 10.5495 10.5495 10.9456 10.9456
11.4622 11.4622 11.4796 11.4796 12.1130 12.1130 12.2452 12.2452
12.7097 12.7097 13.0139 13.0139 13.1946 13.1946 13.4245 13.4245
13.6631 13.6631 13.6910 13.6910 13.7784 13.7784
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.9474 0.9474
0.9281 0.9281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3564 ( 15332 PWs) bands (ev):
-15.9899 -15.9899 -15.9471 -15.9471 -15.9464 -15.9464 -15.9127 -15.9127
-15.5649 -15.5649 -15.5548 -15.5548 -15.5539 -15.5539 -15.5462 -15.5462
-13.8282 -13.8282 -10.6290 -10.6290 -10.5964 -10.5964 -10.4962 -10.4962
-10.4912 -10.4912 -10.4786 -10.4786 -10.4194 -10.4194 -10.4055 -10.4055
-10.0348 -10.0348 -10.0047 -10.0047 -9.9314 -9.9314 -9.8024 -9.8024
-9.7966 -9.7966 -9.7829 -9.7829 -9.7335 -9.7335 -9.6383 -9.6383
-9.5756 -9.5756 -8.8480 -8.8480 -8.8308 -8.8308 -8.2622 -8.2622
-8.0888 -8.0888 -8.0672 -8.0672 -8.0422 -8.0422 -7.9455 -7.9455
-7.9326 -7.9326 -7.9081 -7.9081 -7.8916 -7.8916 -7.8628 -7.8628
-7.8424 -7.8424 -7.8367 -7.8367 -7.8070 -7.8070 -7.3018 -7.3018
-7.2942 -7.2942 -7.2902 -7.2902 -7.2701 -7.2701 -7.2328 -7.2328
-7.1524 -7.1524 -7.1302 -7.1302 -7.1047 -7.1047 -7.0909 -7.0909
-7.0720 -7.0720 -6.9739 -6.9739 -6.7385 -6.7385 -6.4539 -6.4539
-1.5477 -1.5477 -1.5089 -1.5089 -1.2440 -1.2440 -0.5747 -0.5747
-0.1538 -0.1538 -0.1473 -0.1473 -0.0309 -0.0309 0.8684 0.8684
1.5919 1.5919 1.7236 1.7236 1.7512 1.7512 1.9588 1.9588
2.1167 2.1167 2.1853 2.1853 2.1922 2.1922 2.2066 2.2066
2.3499 2.3499 2.5427 2.5427 2.5793 2.5793 2.6151 2.6151
2.9875 2.9875 3.0666 3.0666 3.0764 3.0764 3.1404 3.1404
3.1608 3.1608 3.1881 3.1881 3.4089 3.4089 3.5874 3.5874
3.9342 3.9342 3.9579 3.9579 4.1597 4.1597 4.3196 4.3196
5.0445 5.0445 5.0652 5.0652 5.2757 5.2757 5.4571 5.4571
5.5120 5.5120 5.6457 5.6457 6.1632 6.1632 6.1891 6.1891
6.4463 6.4463 7.3215 7.3215 8.0553 8.0553 8.0582 8.0582
8.4620 8.4620 8.8778 8.8778 9.5030 9.5030 10.0997 10.0997
10.1615 10.1615 10.3622 10.3622 10.4793 10.4793 11.0824 11.0824
11.5465 11.5465 11.7351 11.7351 11.8886 11.8886 12.3490 12.3490
12.5375 12.5375 12.7466 12.7466 13.1302 13.1302 13.2458 13.2458
13.4321 13.4321 13.5859 13.5859 13.7381 13.7381
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9749 0.9749 0.9691 0.9691
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.7128 ( 15312 PWs) bands (ev):
-15.9600 -15.9600 -15.9320 -15.9320 -15.9314 -15.9314 -15.9050 -15.9050
-15.5987 -15.5987 -15.5714 -15.5714 -15.5708 -15.5708 -15.5546 -15.5546
-13.8282 -13.8282 -10.6295 -10.6295 -10.5967 -10.5967 -10.4954 -10.4954
-10.4919 -10.4919 -10.4840 -10.4840 -10.4181 -10.4181 -10.4006 -10.4006
-10.0246 -10.0246 -10.0159 -10.0159 -9.9308 -9.9308 -9.7988 -9.7988
-9.7985 -9.7985 -9.7866 -9.7866 -9.7307 -9.7307 -9.6392 -9.6392
-9.5743 -9.5743 -8.8462 -8.8462 -8.8312 -8.8312 -8.2619 -8.2619
-8.0878 -8.0878 -8.0692 -8.0692 -8.0503 -8.0503 -7.9448 -7.9448
-7.9274 -7.9274 -7.9129 -7.9129 -7.8904 -7.8904 -7.8562 -7.8562
-7.8446 -7.8446 -7.8341 -7.8341 -7.8070 -7.8070 -7.3003 -7.3003
-7.2983 -7.2983 -7.2851 -7.2851 -7.2631 -7.2631 -7.2330 -7.2330
-7.1470 -7.1470 -7.1332 -7.1332 -7.0989 -7.0989 -7.0963 -7.0963
-7.0781 -7.0781 -6.9668 -6.9668 -6.7260 -6.7260 -6.4632 -6.4632
-1.5356 -1.5356 -1.4971 -1.4971 -1.2892 -1.2892 -0.6458 -0.6458
-0.0946 -0.0946 -0.0872 -0.0872 0.3953 0.3953 0.4609 0.4609
1.7661 1.7661 1.8665 1.8665 1.9713 1.9713 2.1072 2.1072
2.1421 2.1421 2.1823 2.1823 2.2111 2.2111 2.2609 2.2609
2.3523 2.3523 2.4191 2.4191 2.4486 2.4486 2.5908 2.5908
2.6110 2.6110 2.8678 2.8678 2.9129 2.9129 3.0546 3.0546
3.0645 3.0645 3.1278 3.1278 3.1393 3.1393 3.5491 3.5491
4.0892 4.0892 4.0907 4.0907 4.3392 4.3392 4.3805 4.3805
5.0919 5.0919 5.1116 5.1116 5.3219 5.3219 5.3716 5.3716
5.4871 5.4871 5.5143 5.5143 6.1519 6.1519 6.1772 6.1772
6.2623 6.2623 7.4329 7.4329 8.0456 8.0456 8.0476 8.0476
8.7063 8.7063 9.3105 9.3105 9.4486 9.4486 9.9086 9.9086
9.9983 9.9983 10.2473 10.2473 10.4139 10.4139 11.1172 11.1172
11.5830 11.5830 11.6836 11.6836 11.8419 11.8419 12.3072 12.3072
12.4107 12.4107 12.5063 12.5063 13.2113 13.2113 13.3491 13.3491
13.3543 13.3543 13.5222 13.5222 13.8831 13.8831
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.9856 0.9856
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.0000 ( 15277 PWs) bands (ev):
-16.0048 -16.0043 -15.9715 -15.9710 -15.9521 -15.9515 -15.9281 -15.9274
-15.5459 -15.5452 -15.5428 -15.5417 -15.5348 -15.5341 -15.5316 -15.5306
-13.8282 -13.8281 -10.6293 -10.6272 -10.6006 -10.5974 -10.4980 -10.4956
-10.4820 -10.4810 -10.4729 -10.4716 -10.4220 -10.4219 -10.4135 -10.4044
-10.0525 -10.0371 -9.9934 -9.9629 -9.9356 -9.9342 -9.8064 -9.8054
-9.8012 -9.8006 -9.7698 -9.7657 -9.7474 -9.7399 -9.6415 -9.6342
-9.5980 -9.5953 -8.8485 -8.8448 -8.8363 -8.8338 -8.2621 -8.2582
-8.1037 -8.0899 -8.0623 -8.0619 -8.0535 -8.0323 -7.9445 -7.9433
-7.9384 -7.9381 -7.9107 -7.9072 -7.8934 -7.8892 -7.8753 -7.8729
-7.8494 -7.8456 -7.8406 -7.8373 -7.8104 -7.8006 -7.3054 -7.3052
-7.3004 -7.2990 -7.2884 -7.2869 -7.2696 -7.2621 -7.2418 -7.2341
-7.1570 -7.1551 -7.1493 -7.1278 -7.1094 -7.1070 -7.0843 -7.0833
-7.0355 -7.0279 -6.9580 -6.9398 -6.7495 -6.7257 -6.5119 -6.4784
-1.5331 -1.5310 -1.4915 -1.4908 -1.2029 -1.2008 -0.4520 -0.4516
-0.4262 -0.4257 -0.2382 -0.2374 0.0570 0.0616 0.7898 0.7957
1.3883 1.4175 1.5156 1.5373 1.6587 1.6992 1.8790 1.9376
1.9870 2.0038 2.1497 2.1543 2.1874 2.1892 2.3583 2.3889
2.4166 2.4299 2.5760 2.6245 2.7861 2.8198 2.8630 2.8867
2.9467 2.9620 2.9630 2.9733 3.0914 3.0921 3.1544 3.1560
3.3974 3.4136 3.6454 3.6477 3.6697 3.6848 3.6995 3.6999
3.7240 3.7247 3.8128 3.8347 4.0460 4.0783 4.2354 4.2570
4.8066 4.8290 4.8497 4.8757 5.2448 5.2450 5.5959 5.6109
5.6805 5.7080 5.7975 5.8036 6.0111 6.0146 6.1706 6.1721
6.6459 6.6621 7.4428 7.4483 7.6570 7.6763 8.0731 8.0736
8.4705 8.4854 9.0700 9.0774 9.3107 9.3241 10.0667 10.1439
10.2678 10.3118 10.4162 10.4280 10.4815 10.6841 10.8424 10.9375
11.4515 11.5860 11.5979 11.7683 11.8592 12.0608 12.0826 12.2703
12.4742 12.5493 12.6255 12.7869 12.9597 12.9900 13.3156 13.3339
13.4038 13.5196 13.5613 13.5900 13.7530 13.7764
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9126 0.9096
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3564 ( 15311 PWs) bands (ev):
-15.9823 -15.9819 -15.9537 -15.9533 -15.9401 -15.9396 -15.9186 -15.9180
-15.5667 -15.5662 -15.5573 -15.5567 -15.5545 -15.5540 -15.5455 -15.5449
-13.8281 -13.8280 -10.6298 -10.6277 -10.6008 -10.5978 -10.4981 -10.4962
-10.4849 -10.4838 -10.4745 -10.4735 -10.4205 -10.4181 -10.4114 -10.4003
-10.0497 -10.0392 -9.9869 -9.9729 -9.9395 -9.9292 -9.8102 -9.8080
-9.7989 -9.7984 -9.7693 -9.7681 -9.7448 -9.7355 -9.6408 -9.6368
-9.5991 -9.5932 -8.8465 -8.8452 -8.8345 -8.8339 -8.2611 -8.2579
-8.1043 -8.0891 -8.0677 -8.0667 -8.0540 -8.0363 -7.9446 -7.9433
-7.9335 -7.9335 -7.9109 -7.9093 -7.8944 -7.8915 -7.8775 -7.8712
-7.8453 -7.8447 -7.8374 -7.8358 -7.8123 -7.7976 -7.3182 -7.3158
-7.2938 -7.2914 -7.2836 -7.2795 -7.2660 -7.2597 -7.2370 -7.2302
-7.1579 -7.1547 -7.1447 -7.1259 -7.1095 -7.1085 -7.0885 -7.0872
-7.0337 -7.0275 -6.9538 -6.9345 -6.7405 -6.7198 -6.5164 -6.4840
-1.5251 -1.5235 -1.4848 -1.4843 -1.2527 -1.2497 -0.4957 -0.4930
-0.2838 -0.2831 -0.1824 -0.1815 0.1466 0.1488 0.6568 0.6591
1.5500 1.5543 1.6706 1.6771 1.8050 1.8404 1.8904 1.9096
2.0349 2.0395 2.1777 2.2003 2.2441 2.2451 2.3280 2.3409
2.3662 2.3670 2.5217 2.5730 2.7026 2.7038 2.7355 2.7474
2.8301 2.8414 2.8792 2.8880 3.0207 3.0213 3.1254 3.1271
3.1360 3.1398 3.2684 3.2733 3.3647 3.3677 3.7013 3.7090
3.8808 3.8832 4.0988 4.1080 4.1940 4.2151 4.3025 4.3148
4.9164 4.9323 4.9860 5.0156 5.2692 5.2715 5.5624 5.5637
5.6400 5.6412 5.6987 5.7048 5.9916 6.0162 6.1089 6.1144
6.5226 6.5425 7.4123 7.4379 7.7298 7.7533 8.0613 8.0614
8.7235 8.7835 9.0551 9.0569 9.3202 9.3848 9.9659 10.0177
10.1755 10.1947 10.3554 10.4221 10.4991 10.6229 10.9029 11.0720
11.4111 11.4979 11.6478 11.7228 11.9455 12.0072 12.0774 12.3611
12.3931 12.4872 12.7041 12.8070 12.9531 13.0474 13.3256 13.3638
13.4239 13.5634 13.6607 13.7220 13.8015 13.8511
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9614 0.9611
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.7128 ( 15300 PWs) bands (ev):
-15.9570 -15.9570 -15.9333 -15.9332 -15.9272 -15.9269 -15.9083 -15.9080
-15.5949 -15.5945 -15.5771 -15.5767 -15.5707 -15.5706 -15.5569 -15.5568
-13.8280 -13.8279 -10.6302 -10.6281 -10.6011 -10.5982 -10.4984 -10.4974
-10.4883 -10.4865 -10.4760 -10.4735 -10.4192 -10.4161 -10.4079 -10.3963
-10.0464 -10.0410 -9.9815 -9.9780 -9.9476 -9.9250 -9.8138 -9.8104
-9.7959 -9.7958 -9.7709 -9.7692 -9.7422 -9.7314 -9.6402 -9.6393
-9.6001 -9.5913 -8.8452 -8.8439 -8.8348 -8.8331 -8.2601 -8.2575
-8.1051 -8.0878 -8.0731 -8.0701 -8.0548 -8.0414 -7.9445 -7.9428
-7.9285 -7.9283 -7.9104 -7.9102 -7.8969 -7.8963 -7.8794 -7.8699
-7.8451 -7.8398 -7.8321 -7.8311 -7.8160 -7.7971 -7.3244 -7.3214
-7.2931 -7.2901 -7.2801 -7.2744 -7.2596 -7.2532 -7.2342 -7.2267
-7.1587 -7.1522 -7.1425 -7.1237 -7.1119 -7.1064 -7.0933 -7.0919
-7.0321 -7.0272 -6.9495 -6.9290 -6.7314 -6.7137 -6.5212 -6.4899
-1.5175 -1.5166 -1.4789 -1.4770 -1.2994 -1.2949 -0.5064 -0.5017
-0.1526 -0.1520 -0.1241 -0.1231 0.3180 0.3201 0.4141 0.4157
1.6866 1.7126 1.8355 1.8528 1.9349 1.9375 2.1581 2.1774
2.2131 2.2214 2.2348 2.2422 2.2659 2.2952 2.2976 2.3062
2.3221 2.3534 2.3941 2.4212 2.5122 2.5320 2.5371 2.5676
2.6450 2.6518 2.7186 2.7651 2.8207 2.8377 2.9653 2.9778
2.9908 2.9969 3.0556 3.0601 3.1364 3.1429 3.7196 3.7285
4.0094 4.0202 4.2319 4.2354 4.3181 4.3539 4.3843 4.4022
5.0086 5.0173 5.1642 5.1866 5.3506 5.3689 5.4381 5.4491
5.5081 5.5613 5.6302 5.6676 5.9705 6.0046 6.0580 6.0628
6.2943 6.3455 7.4837 7.5140 7.7546 7.7748 8.0492 8.0493
8.8717 8.9516 9.3055 9.3702 9.4321 9.5588 9.6711 9.8587
9.9526 10.0663 10.1822 10.3417 10.5804 10.6607 10.7823 11.1137
11.1932 11.4235 11.7862 11.8717 11.9028 12.0380 12.1216 12.2582
12.4326 12.4624 12.6993 12.8502 13.0263 13.2241 13.2949 13.3532
13.3901 13.5498 13.5905 13.6065 13.8138 13.8735
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9836
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.0000 ( 15328 PWs) bands (ev):
-15.9943 -15.9936 -15.9628 -15.9622 -15.9615 -15.9610 -15.9367 -15.9357
-15.5511 -15.5493 -15.5397 -15.5396 -15.5379 -15.5377 -15.5288 -15.5270
-13.8280 -13.8279 -10.6294 -10.6267 -10.6040 -10.5995 -10.4915 -10.4878
-10.4838 -10.4746 -10.4741 -10.4721 -10.4277 -10.4133 -10.4125 -10.4061
-10.0550 -10.0431 -9.9772 -9.9533 -9.9260 -9.9232 -9.8089 -9.8087
-9.7986 -9.7971 -9.7821 -9.7703 -9.7406 -9.7392 -9.6541 -9.6467
-9.6138 -9.6025 -8.8558 -8.8538 -8.8308 -8.8262 -8.2605 -8.2548
-8.1219 -8.0941 -8.0620 -8.0607 -8.0544 -8.0370 -7.9427 -7.9410
-7.9392 -7.9386 -7.9153 -7.9059 -7.8947 -7.8904 -7.8773 -7.8710
-7.8626 -7.8568 -7.8405 -7.8369 -7.8129 -7.7930 -7.3098 -7.3072
-7.3013 -7.3005 -7.2831 -7.2793 -7.2643 -7.2596 -7.2464 -7.2389
-7.1540 -7.1509 -7.1384 -7.1344 -7.1153 -7.1123 -7.0900 -7.0778
-7.0492 -7.0210 -6.8865 -6.8456 -6.7307 -6.7220 -6.6003 -6.5272
-1.5166 -1.5140 -1.4741 -1.4740 -1.2136 -1.2101 -0.4569 -0.4544
-0.3566 -0.3552 -0.1484 -0.1407 -0.0054 0.0002 0.5964 0.5978
1.3790 1.3868 1.4874 1.5200 1.6138 1.6626 1.7448 1.7699
2.0216 2.0759 2.2257 2.2270 2.3039 2.3276 2.4456 2.4572
2.4691 2.5035 2.6340 2.6686 2.7027 2.7228 2.7343 2.7520
2.9103 2.9117 2.9707 2.9880 3.0293 3.0477 3.3205 3.3561
3.4318 3.4508 3.6553 3.6591 3.6612 3.6733 3.6859 3.6898
3.7186 3.7195 3.8995 3.9178 4.0488 4.0697 4.3038 4.3261
4.6309 4.6373 4.7143 4.7402 5.2287 5.2378 5.7025 5.7141
5.7230 5.7819 5.7941 5.7953 5.8824 5.8915 6.3332 6.3611
6.6258 6.6586 7.5083 7.5248 7.6384 7.6569 7.8857 7.9065
8.7699 8.7770 9.1683 9.1689 9.3046 9.3186 10.1032 10.1200
10.1587 10.2205 10.3778 10.4185 10.5373 10.5680 10.7454 10.9783
11.4242 11.5308 11.6483 11.6718 11.8393 11.9233 11.9996 12.1608
12.2710 12.3624 12.6077 12.9039 12.9057 12.9808 13.0385 13.1486
13.2473 13.4229 13.4385 13.6229 13.6855 13.7137
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3564 ( 15285 PWs) bands (ev):
-15.9747 -15.9741 -15.9471 -15.9466 -15.9462 -15.9457 -15.9245 -15.9237
-15.5690 -15.5681 -15.5570 -15.5566 -15.5560 -15.5558 -15.5451 -15.5443
-13.8279 -13.8278 -10.6298 -10.6271 -10.6043 -10.6000 -10.4939 -10.4918
-10.4854 -10.4762 -10.4725 -10.4720 -10.4222 -10.4137 -10.4119 -10.4020
-10.0563 -10.0453 -9.9732 -9.9468 -9.9394 -9.9201 -9.8139 -9.8123
-9.7958 -9.7923 -9.7794 -9.7672 -9.7424 -9.7383 -9.6538 -9.6493
-9.6151 -9.5995 -8.8516 -8.8483 -8.8344 -8.8288 -8.2593 -8.2540
-8.1217 -8.0942 -8.0669 -8.0658 -8.0543 -8.0383 -7.9431 -7.9412
-7.9345 -7.9341 -7.9163 -7.9097 -7.8930 -7.8893 -7.8809 -7.8683
-7.8666 -7.8557 -7.8377 -7.8368 -7.8085 -7.7911 -7.3317 -7.3161
-7.2981 -7.2898 -7.2822 -7.2790 -7.2557 -7.2521 -7.2366 -7.2322
-7.1535 -7.1480 -7.1392 -7.1306 -7.1157 -7.1139 -7.0913 -7.0796
-7.0504 -7.0223 -6.8822 -6.8431 -6.7272 -6.7139 -6.6032 -6.5297
-1.5065 -1.5043 -1.4655 -1.4642 -1.2618 -1.2569 -0.3912 -0.3868
-0.3096 -0.3036 -0.1305 -0.1257 0.0714 0.0767 0.5060 0.5084
1.5349 1.5380 1.6275 1.6863 1.7132 1.7847 1.8715 1.9136
2.0326 2.0771 2.1628 2.1725 2.2646 2.3148 2.3665 2.3899
2.4709 2.4914 2.5625 2.6062 2.6480 2.6593 2.6801 2.7198
2.8602 2.8680 2.9181 2.9436 2.9904 2.9995 3.0124 3.0235
3.1936 3.2066 3.2402 3.2555 3.3046 3.3069 3.8003 3.8088
3.9444 3.9599 4.0458 4.0550 4.1989 4.2124 4.3941 4.4103
4.8278 4.8739 4.8894 4.9205 5.2163 5.2257 5.6324 5.6609
5.6869 5.7372 5.7676 5.7781 5.8261 5.8679 6.1803 6.2011
6.5487 6.5946 7.4848 7.5144 7.6910 7.7060 7.8347 7.8555
8.9661 9.0064 9.1729 9.2005 9.3149 9.3654 9.9226 10.0410
10.0660 10.2025 10.2548 10.4541 10.5527 10.6692 10.7785 11.0141
11.2657 11.3552 11.5730 11.7619 11.9051 11.9418 12.1192 12.3021
12.3803 12.4993 12.6956 12.7117 12.8916 13.0238 13.2379 13.4761
13.5315 13.5863 13.6546 13.6806 13.7669 13.7827
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.7128 ( 15296 PWs) bands (ev):
-15.9532 -15.9532 -15.9297 -15.9296 -15.9291 -15.9288 -15.9108 -15.9105
-15.5920 -15.5916 -15.5758 -15.5757 -15.5748 -15.5747 -15.5605 -15.5604
-13.8278 -13.8278 -10.6301 -10.6273 -10.6046 -10.6006 -10.4976 -10.4927
-10.4894 -10.4762 -10.4727 -10.4711 -10.4180 -10.4131 -10.4116 -10.3977
-10.0569 -10.0480 -9.9591 -9.9583 -9.9400 -9.9222 -9.8178 -9.8155
-9.7911 -9.7900 -9.7752 -9.7658 -9.7447 -9.7371 -9.6534 -9.6517
-9.6164 -9.5968 -8.8430 -8.8420 -8.8395 -8.8350 -8.2582 -8.2533
-8.1216 -8.0942 -8.0713 -8.0704 -8.0544 -8.0401 -7.9432 -7.9409
-7.9293 -7.9292 -7.9153 -7.9119 -7.8967 -7.8897 -7.8833 -7.8715
-7.8670 -7.8551 -7.8338 -7.8317 -7.8057 -7.7908 -7.3408 -7.3193
-7.2983 -7.2947 -7.2821 -7.2773 -7.2473 -7.2417 -7.2289 -7.2260
-7.1522 -7.1438 -7.1406 -7.1277 -7.1165 -7.1151 -7.0929 -7.0819
-7.0513 -7.0234 -6.8775 -6.8411 -6.7223 -6.7072 -6.6062 -6.5323
-1.4968 -1.4954 -1.4581 -1.4542 -1.3079 -1.3004 -0.3578 -0.3504
-0.2006 -0.1987 -0.1101 -0.1075 0.1755 0.1810 0.3604 0.3614
1.6781 1.7132 1.7674 1.8155 1.8946 1.9248 2.1525 2.1680
2.1867 2.1998 2.2065 2.2150 2.2883 2.3184 2.3416 2.3487
2.4327 2.4689 2.4920 2.5065 2.5143 2.5220 2.5317 2.5549
2.6980 2.7054 2.7265 2.7445 2.8149 2.8236 2.8549 2.8692
2.8956 2.9260 3.0395 3.0525 3.0562 3.0722 3.8855 3.8940
4.0410 4.0684 4.2315 4.2664 4.2855 4.2865 4.3959 4.4002
5.0221 5.0314 5.1668 5.1710 5.3255 5.3434 5.4568 5.4906
5.5772 5.5900 5.6562 5.6960 5.8891 5.9375 6.0016 6.0250
6.4494 6.5020 7.5141 7.5416 7.7355 7.7370 7.7674 7.7816
9.0785 9.1624 9.3063 9.3967 9.4905 9.5426 9.7258 9.8320
10.0075 10.0476 10.1307 10.3444 10.5035 10.7078 10.9141 11.0287
11.0674 11.3419 11.6606 11.7305 11.9822 12.0660 12.1903 12.2433
12.3477 12.6887 12.7217 12.7865 12.8981 13.1965 13.2645 13.2657
13.4637 13.6033 13.6836 13.7269 13.8088 13.9927
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 8.1051 ev
! total energy = -1599.59732066 Ry
Harris-Foulkes estimate = -1599.59732066 Ry
estimated scf accuracy < 2.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -649.60520214 Ry
hartree contribution = 455.08262264 Ry
xc contribution = -365.53225196 Ry
ewald contribution = -1039.54226711 Ry
smearing contrib. (-TS) = -0.00022209 Ry
convergence has been achieved in 15 iterations
Writing output data file Pb2OF2.save
init_run : 8.68s CPU 5.53s WALL ( 1 calls)
electrons : 299.92s CPU 228.50s WALL ( 1 calls)
Called by init_run:
wfcinit : 6.85s CPU 4.45s WALL ( 1 calls)
potinit : 0.38s CPU 0.19s WALL ( 1 calls)
Called by electrons:
c_bands : 235.37s CPU 193.94s WALL ( 15 calls)
sum_band : 56.16s CPU 29.94s WALL ( 15 calls)
v_of_rho : 0.38s CPU 0.20s WALL ( 16 calls)
v_h : 0.03s CPU 0.02s WALL ( 16 calls)
v_xc : 0.34s CPU 0.17s WALL ( 16 calls)
newd : 7.72s CPU 4.25s WALL ( 16 calls)
mix_rho : 0.34s CPU 0.18s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.49s CPU 0.27s WALL ( 279 calls)
cegterg : 228.49s CPU 190.35s WALL ( 135 calls)
Called by sum_band:
sum_band:bec : 5.64s CPU 2.88s WALL ( 135 calls)
addusdens : 2.09s CPU 1.33s WALL ( 15 calls)
Called by *egterg:
h_psi : 143.52s CPU 104.76s WALL ( 649 calls)
s_psi : 10.71s CPU 10.52s WALL ( 649 calls)
g_psi : 0.10s CPU 0.13s WALL ( 505 calls)
cdiaghg : 56.48s CPU 56.74s WALL ( 640 calls)
cegterg:over : 8.53s CPU 8.54s WALL ( 505 calls)
cegterg:upda : 5.80s CPU 5.72s WALL ( 505 calls)
cegterg:last : 2.59s CPU 2.56s WALL ( 135 calls)
cdiaghg:chol : 2.46s CPU 2.55s WALL ( 640 calls)
cdiaghg:inve : 2.03s CPU 2.00s WALL ( 640 calls)
cdiaghg:para : 4.30s CPU 4.54s WALL ( 1280 calls)
Called by h_psi:
h_psi:vloc : 121.85s CPU 85.69s WALL ( 649 calls)
h_psi:vnl : 21.41s CPU 18.82s WALL ( 649 calls)
add_vuspsi : 10.24s CPU 9.32s WALL ( 649 calls)
General routines
calbec : 20.37s CPU 14.20s WALL ( 784 calls)
fft : 1.19s CPU 0.63s WALL ( 480 calls)
ffts : 0.24s CPU 0.12s WALL ( 124 calls)
fftw : 153.18s CPU 101.84s WALL ( 369556 calls)
interpolate : 0.48s CPU 0.25s WALL ( 124 calls)
Parallel routines
fft_scatter : 104.09s CPU 73.06s WALL ( 370160 calls)
PWSCF : 5m17.93s CPU 4m 5.14s WALL
This run was terminated on: 4:52:42 22Mar2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=