Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:17:55
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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 33 33 9 2121 2121 297
Max 34 34 10 2124 2124 304
Sum 2423 2423 657 152829 152829 21685
bravais-lattice index = 14
lattice parameter (alat) = 9.5469 a.u.
unit-cell volume = 1580.7592 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 3
number of electrons = 74.00
number of Kohn-Sham states= 88
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 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)= 9.546896 celldm(2)= 1.037846 celldm(3)= 1.750435
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 1.037846 0.000000 )
a(3) = ( 0.000000 0.000000 1.750435 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.963534 -0.000000 )
b(3) = ( 0.000000 0.000000 0.571286 )
PseudoPot. # 1 for Mo read from file:
/users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4
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 1229 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 Co read from file:
/users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF
MD5 check sum: 638ceb3e57836b9ea4bada7149e48805
Pseudo is Norm-conserving, Zval = 17.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1388 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
PseudoPot. # 3 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
atomic species valence mass pseudopotential
Mo 14.00 95.94000 Mo( 1.00)
Co 17.00 58.93320 Co( 1.00)
Te 6.00 127.60000 Te( 1.00)
8 Sym. Ops., with inversion, found ( 6 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 =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5189232 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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 ) ( 0.0000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.5189232 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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 =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.5189232 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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 ) ( 0.0000000 )
cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5189232 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
double point group 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 = 0.0133333
k( 2) = ( 0.0000000 0.0000000 0.1904288), wk = 0.0266667
k( 3) = ( 0.0000000 0.1927067 -0.0000000), wk = 0.0266667
k( 4) = ( 0.0000000 0.1927067 0.1904288), wk = 0.0533333
k( 5) = ( 0.0000000 0.3854135 -0.0000000), wk = 0.0266667
k( 6) = ( 0.0000000 0.3854135 0.1904288), wk = 0.0533333
k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667
k( 8) = ( 0.2000000 -0.0000000 0.1904288), wk = 0.0533333
k( 9) = ( 0.2000000 0.1927067 -0.0000000), wk = 0.0533333
k( 10) = ( 0.2000000 0.1927067 0.1904288), wk = 0.1066667
k( 11) = ( 0.2000000 0.3854135 -0.0000000), wk = 0.0533333
k( 12) = ( 0.2000000 0.3854135 0.1904288), wk = 0.1066667
k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667
k( 14) = ( 0.4000000 -0.0000000 0.1904288), wk = 0.0533333
k( 15) = ( 0.4000000 0.1927067 -0.0000000), wk = 0.0533333
k( 16) = ( 0.4000000 0.1927067 0.1904288), wk = 0.1066667
k( 17) = ( 0.4000000 0.3854135 -0.0000000), wk = 0.0533333
k( 18) = ( 0.4000000 0.3854135 0.1904288), wk = 0.1066667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667
k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667
k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333
k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667
k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333
k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667
k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333
k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333
k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667
k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333
k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667
k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667
k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333
k( 15) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333
k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667
k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333
k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667
Dense grid: 152829 G-vectors FFT dimensions: ( 60, 60, 96)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.77 Mb ( 570, 88)
NL pseudopotentials 0.89 Mb ( 285, 204)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.02 Mb ( 2124)
G-vector shells 0.01 Mb ( 1079)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 3.06 Mb ( 570, 352)
Each subspace H/S matrix 0.05 Mb ( 58, 58)
Each <psi_i|beta_j> matrix 0.55 Mb ( 204, 2, 88)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Initial potential from superposition of free atoms
starting charge 73.99719, renormalised to 74.00000
Starting wfc are 96 randomized atomic wfcs
total cpu time spent up to now is 6.4 secs
per-process dynamical memory: 57.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.1
total cpu time spent up to now is 16.7 secs
total energy = -896.05086447 Ry
Harris-Foulkes estimate = -897.27045385 Ry
estimated scf accuracy < 1.51833101 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.05E-03, avg # of iterations = 5.5
total cpu time spent up to now is 33.3 secs
total energy = -894.16698249 Ry
Harris-Foulkes estimate = -904.71485256 Ry
estimated scf accuracy < 86.12054385 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.05E-03, avg # of iterations = 6.6
total cpu time spent up to now is 51.5 secs
total energy = -895.93138107 Ry
Harris-Foulkes estimate = -899.28141698 Ry
estimated scf accuracy < 27.91681913 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.05E-03, avg # of iterations = 5.2
total cpu time spent up to now is 65.5 secs
total energy = -897.05699261 Ry
Harris-Foulkes estimate = -897.06897523 Ry
estimated scf accuracy < 0.03437408 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.65E-05, avg # of iterations = 5.2
total cpu time spent up to now is 78.9 secs
total energy = -897.06580323 Ry
Harris-Foulkes estimate = -897.06856983 Ry
estimated scf accuracy < 0.00733782 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.92E-06, avg # of iterations = 3.4
total cpu time spent up to now is 89.8 secs
total energy = -897.06668597 Ry
Harris-Foulkes estimate = -897.06859700 Ry
estimated scf accuracy < 0.00814361 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.92E-06, avg # of iterations = 2.3
total cpu time spent up to now is 98.8 secs
total energy = -897.06765838 Ry
Harris-Foulkes estimate = -897.06778971 Ry
estimated scf accuracy < 0.00055601 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.51E-07, avg # of iterations = 4.1
total cpu time spent up to now is 109.9 secs
total energy = -897.06775391 Ry
Harris-Foulkes estimate = -897.06777030 Ry
estimated scf accuracy < 0.00007704 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 3.1
total cpu time spent up to now is 119.5 secs
total energy = -897.06776482 Ry
Harris-Foulkes estimate = -897.06776759 Ry
estimated scf accuracy < 0.00002029 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.74E-08, avg # of iterations = 2.7
total cpu time spent up to now is 128.7 secs
total energy = -897.06776673 Ry
Harris-Foulkes estimate = -897.06776718 Ry
estimated scf accuracy < 0.00000366 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.94E-09, avg # of iterations = 3.8
total cpu time spent up to now is 139.3 secs
total energy = -897.06776732 Ry
Harris-Foulkes estimate = -897.06776753 Ry
estimated scf accuracy < 0.00000237 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.20E-09, avg # of iterations = 1.0
total cpu time spent up to now is 147.4 secs
total energy = -897.06776742 Ry
Harris-Foulkes estimate = -897.06776743 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-11, avg # of iterations = 5.0
total cpu time spent up to now is 161.1 secs
total energy = -897.06776743 Ry
Harris-Foulkes estimate = -897.06776746 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-11, avg # of iterations = 2.6
total cpu time spent up to now is 170.6 secs
total energy = -897.06776744 Ry
Harris-Foulkes estimate = -897.06776745 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-11, avg # of iterations = 1.0
total cpu time spent up to now is 178.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 19133 PWs) bands (ev):
-87.0119 -87.0119 -87.0118 -87.0118 -57.1948 -57.1948 -57.1919 -57.1919
-52.6967 -52.6967 -52.6967 -52.6967 -51.0179 -51.0179 -51.0178 -51.0178
-50.8952 -50.8952 -50.8952 -50.8952 -32.9321 -32.9321 -32.9180 -32.9180
-30.4335 -30.4335 -30.4225 -30.4225 -30.4065 -30.4065 -30.3794 -30.3794
-6.9390 -6.9390 -5.3471 -5.3471 1.0662 1.0662 1.1240 1.1240
1.2725 1.2725 1.7797 1.7797 2.7444 2.7444 2.8841 2.8841
3.0216 3.0216 3.1091 3.1091 3.2138 3.2138 3.2757 3.2757
3.2870 3.2870 3.4243 3.4243 3.6195 3.6195 3.6398 3.6398
3.7180 3.7180 3.9651 3.9651 3.9723 3.9723 3.9873 3.9873
4.1078 4.1078 4.2351 4.2351 4.2459 4.2459 4.2676 4.2676
4.3775 4.3775 4.7458 4.7458 4.7876 4.7876 5.0754 5.0754
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 0.9999 0.9999
0.6833 0.6833 0.0002 0.0002 0.0001 0.0001 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 0.1904 ( 19124 PWs) bands (ev):
-87.0121 -87.0121 -87.0114 -87.0114 -57.1948 -57.1948 -57.1919 -57.1919
-52.6968 -52.6968 -52.6966 -52.6966 -51.0179 -51.0179 -51.0177 -51.0177
-50.8953 -50.8953 -50.8951 -50.8951 -32.9321 -32.9321 -32.9180 -32.9180
-30.4335 -30.4335 -30.4225 -30.4225 -30.4065 -30.4065 -30.3794 -30.3794
-6.9382 -6.9382 -5.3466 -5.3466 0.5523 0.5523 1.2694 1.2694
1.7786 1.7786 1.9304 1.9304 2.6410 2.6410 2.7574 2.7574
3.0202 3.0202 3.1281 3.1281 3.2466 3.2466 3.3036 3.3036
3.3606 3.3606 3.3859 3.3859 3.4643 3.4643 3.6321 3.6321
3.6724 3.6724 4.0089 4.0089 4.0598 4.0598 4.1374 4.1374
4.2026 4.2026 4.2394 4.2394 4.3099 4.3099 4.3141 4.3141
4.4461 4.4461 4.7238 4.7238 4.7538 4.7538 5.0608 5.0608
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 0.9997 0.9997 0.9866 0.9866 0.1966 0.1966
0.0020 0.0020 0.0001 0.0001 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 0.1927-0.0000 ( 19100 PWs) bands (ev):
-87.0116 -87.0116 -87.0116 -87.0116 -57.1945 -57.1945 -57.1922 -57.1922
-52.6967 -52.6967 -52.6966 -52.6966 -51.0178 -51.0178 -51.0178 -51.0178
-50.8952 -50.8952 -50.8952 -50.8952 -32.9307 -32.9307 -32.9194 -32.9194
-30.4324 -30.4324 -30.4236 -30.4236 -30.4039 -30.4039 -30.3821 -30.3821
-6.8136 -6.8136 -5.5345 -5.5345 1.2220 1.2220 1.3608 1.3608
1.4474 1.4474 1.9479 1.9479 2.8018 2.8018 2.8817 2.8817
3.0327 3.0327 3.0402 3.0402 3.1903 3.1903 3.2596 3.2596
3.3579 3.3579 3.4318 3.4318 3.4962 3.4962 3.5612 3.5612
3.5841 3.5841 3.6684 3.6684 3.8162 3.8162 3.9763 3.9763
4.0276 4.0276 4.1676 4.1676 4.3530 4.3530 4.4002 4.4002
4.5319 4.5319 4.6052 4.6052 4.6854 4.6854 4.8676 4.8676
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
0.9987 0.9987 0.0260 0.0260 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 0.1927 0.1904 ( 19112 PWs) bands (ev):
-87.0118 -87.0118 -87.0116 -87.0116 -57.1945 -57.1945 -57.1922 -57.1922
-52.6967 -52.6967 -52.6966 -52.6966 -51.0179 -51.0179 -51.0178 -51.0178
-50.8952 -50.8952 -50.8952 -50.8952 -32.9307 -32.9307 -32.9194 -32.9194
-30.4324 -30.4324 -30.4236 -30.4236 -30.4039 -30.4039 -30.3821 -30.3821
-6.8128 -6.8128 -5.5340 -5.5340 0.7668 0.7668 1.4407 1.4407
1.9461 1.9461 2.0710 2.0710 2.6549 2.6549 2.7493 2.7493
3.0478 3.0478 3.0579 3.0579 3.2267 3.2267 3.2759 3.2759
3.3245 3.3245 3.3965 3.3965 3.4232 3.4232 3.5592 3.5592
3.6661 3.6661 3.8428 3.8428 3.9728 3.9728 4.0027 4.0027
4.1095 4.1095 4.1986 4.1986 4.3574 4.3574 4.4282 4.4282
4.4791 4.4791 4.5929 4.5929 4.6808 4.6808 4.8127 4.8127
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 0.9998 0.9998
0.6564 0.6564 0.0027 0.0027 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 0.3854-0.0000 ( 19118 PWs) bands (ev):
-87.0118 -87.0118 -87.0116 -87.0116 -57.1938 -57.1938 -57.1929 -57.1929
-52.6967 -52.6967 -52.6966 -52.6966 -51.0179 -51.0179 -51.0178 -51.0178
-50.8952 -50.8952 -50.8951 -50.8951 -32.9273 -32.9273 -32.9229 -32.9229
-30.4296 -30.4296 -30.4264 -30.4264 -30.3972 -30.3972 -30.3889 -30.3889
-6.4642 -6.4642 -5.9808 -5.9808 1.6410 1.6410 1.8363 1.8363
2.0207 2.0207 2.3976 2.3976 2.5694 2.5694 2.7875 2.7875
2.8970 2.8970 2.9440 2.9440 3.1359 3.1359 3.1744 3.1744
3.2752 3.2752 3.2901 3.2901 3.3333 3.3333 3.3693 3.3693
3.4620 3.4620 3.6023 3.6023 3.6141 3.6141 3.6935 3.6935
3.9459 3.9459 4.0718 4.0718 4.2535 4.2535 4.2911 4.2911
4.4848 4.4848 4.5744 4.5744 4.6107 4.6107 4.6434 4.6434
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 0.9682 0.9682 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 0.3854 0.1904 ( 19115 PWs) bands (ev):
-87.0118 -87.0118 -87.0116 -87.0116 -57.1938 -57.1938 -57.1929 -57.1929
-52.6967 -52.6967 -52.6966 -52.6966 -51.0179 -51.0179 -51.0178 -51.0178
-50.8952 -50.8952 -50.8952 -50.8952 -32.9273 -32.9273 -32.9229 -32.9229
-30.4296 -30.4296 -30.4264 -30.4264 -30.3972 -30.3972 -30.3889 -30.3889
-6.4635 -6.4635 -5.9802 -5.9802 1.3453 1.3453 1.8277 1.8277
2.2362 2.2362 2.4094 2.4094 2.5070 2.5070 2.7361 2.7361
2.9258 2.9258 3.0197 3.0197 3.1281 3.1281 3.1666 3.1666
3.1985 3.1985 3.3040 3.3040 3.3592 3.3592 3.4706 3.4706
3.5050 3.5050 3.7053 3.7053 3.7437 3.7437 3.8007 3.8007
4.0177 4.0177 4.1270 4.1270 4.2029 4.2029 4.3876 4.3876
4.4597 4.4597 4.4974 4.4974 4.5893 4.5893 4.6211 4.6211
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
0.9994 0.9994 0.3457 0.3457 0.0020 0.0020 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 ( 19103 PWs) bands (ev):
-87.0118 -87.0118 -87.0115 -87.0115 -57.1945 -57.1945 -57.1922 -57.1922
-52.6967 -52.6967 -52.6966 -52.6966 -51.0178 -51.0178 -51.0178 -51.0178
-50.8952 -50.8952 -50.8952 -50.8952 -32.9308 -32.9308 -32.9194 -32.9194
-30.4324 -30.4324 -30.4237 -30.4237 -30.4039 -30.4039 -30.3821 -30.3821
-6.8072 -6.8072 -5.5213 -5.5213 1.0994 1.0994 1.3232 1.3232
1.4953 1.4953 1.9472 1.9472 2.7979 2.7979 2.8170 2.8170
3.0211 3.0211 3.1475 3.1475 3.2335 3.2335 3.2614 3.2614
3.2911 3.2911 3.4146 3.4146 3.5549 3.5549 3.5893 3.5893
3.6666 3.6666 3.7647 3.7647 3.8778 3.8778 4.0669 4.0669
4.0805 4.0805 4.1501 4.1501 4.1815 4.1815 4.2939 4.2939
4.4201 4.4201 4.4442 4.4442 4.7221 4.7221 4.8124 4.8124
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 0.9776 0.9776
0.9414 0.9414 0.0878 0.0878 0.0095 0.0095 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 0.1904 ( 19090 PWs) bands (ev):
-87.0117 -87.0117 -87.0113 -87.0113 -57.1945 -57.1945 -57.1922 -57.1922
-52.6967 -52.6967 -52.6966 -52.6966 -51.0179 -51.0179 -51.0177 -51.0177
-50.8952 -50.8952 -50.8951 -50.8951 -32.9308 -32.9308 -32.9194 -32.9194
-30.4324 -30.4324 -30.4237 -30.4237 -30.4039 -30.4039 -30.3821 -30.3821
-6.8064 -6.8064 -5.5208 -5.5208 0.7090 0.7090 1.4429 1.4429
1.9137 1.9137 2.0552 2.0552 2.5846 2.5846 2.7708 2.7708
3.0300 3.0300 3.1757 3.1757 3.2292 3.2292 3.2738 3.2738
3.3422 3.3422 3.4079 3.4079 3.4769 3.4769 3.5318 3.5318
3.7008 3.7008 3.7599 3.7599 3.9771 3.9771 4.0921 4.0921
4.1461 4.1461 4.2198 4.2198 4.2619 4.2619 4.3243 4.3243
4.4108 4.4108 4.5611 4.5611 4.6925 4.6925 4.7195 4.7195
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 0.8729 0.8729
0.1150 0.1150 0.0006 0.0006 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 0.1927-0.0000 ( 19090 PWs) bands (ev):
-87.0116 -87.0116 -87.0115 -87.0115 -57.1943 -57.1943 -57.1924 -57.1924
-52.6966 -52.6966 -52.6966 -52.6966 -51.0178 -51.0178 -51.0178 -51.0178
-50.8952 -50.8952 -50.8951 -50.8951 -32.9297 -32.9297 -32.9205 -32.9205
-30.4320 -30.4320 -30.4248 -30.4248 -30.4015 -30.4015 -30.3839 -30.3839
-6.6951 -6.6951 -5.6525 -5.6525 1.0031 1.0031 1.4340 1.4340
1.5349 1.5349 2.4804 2.4804 2.7260 2.7260 2.8541 2.8541
2.9414 2.9414 3.0837 3.0837 3.1125 3.1125 3.2289 3.2289
3.3466 3.3466 3.3720 3.3720 3.4163 3.4163 3.4569 3.4569
3.5295 3.5295 3.6775 3.6775 3.7285 3.7285 3.9785 3.9785
4.0344 4.0344 4.1395 4.1395 4.2230 4.2230 4.3497 4.3497
4.4789 4.4789 4.5679 4.5679 4.6478 4.6478 4.7151 4.7151
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
0.9979 0.9979 0.1741 0.1741 0.0005 0.0005 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.1927 0.1904 ( 19103 PWs) bands (ev):
-87.0117 -87.0117 -87.0116 -87.0116 -57.1943 -57.1943 -57.1924 -57.1924
-52.6967 -52.6967 -52.6966 -52.6966 -51.0178 -51.0178 -51.0178 -51.0178
-50.8952 -50.8952 -50.8952 -50.8952 -32.9297 -32.9297 -32.9205 -32.9205
-30.4320 -30.4320 -30.4248 -30.4248 -30.4015 -30.4015 -30.3839 -30.3839
-6.6944 -6.6944 -5.6520 -5.6520 0.8389 0.8389 1.2086 1.2086
2.1157 2.1157 2.4359 2.4359 2.6180 2.6180 2.7397 2.7397
2.9378 2.9378 3.0571 3.0571 3.1347 3.1347 3.2369 3.2369
3.3051 3.3051 3.3563 3.3563 3.4426 3.4426 3.5031 3.5031
3.6567 3.6567 3.7012 3.7012 3.8279 3.8279 3.9951 3.9951
4.0919 4.0919 4.1769 4.1769 4.3173 4.3173 4.4009 4.4009
4.4510 4.4510 4.5835 4.5835 4.6497 4.6497 4.7305 4.7305
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 0.9999 0.9999
0.8746 0.8746 0.0132 0.0132 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 0.3854-0.0000 ( 19107 PWs) bands (ev):
-87.0118 -87.0118 -87.0116 -87.0116 -57.1937 -57.1937 -57.1930 -57.1930
-52.6967 -52.6967 -52.6966 -52.6966 -51.0179 -51.0179 -51.0178 -51.0178
-50.8952 -50.8952 -50.8951 -50.8951 -32.9269 -32.9269 -32.9234 -32.9234
-30.4305 -30.4305 -30.4272 -30.4272 -30.3958 -30.3958 -30.3889 -30.3889
-6.3902 -6.3902 -5.9908 -5.9908 1.0759 1.0759 1.5351 1.5351
1.9093 1.9093 2.2788 2.2788 2.5391 2.5391 2.8418 2.8418
2.8826 2.8826 3.1246 3.1246 3.1521 3.1521 3.1920 3.1920
3.2880 3.2880 3.3332 3.3332 3.4275 3.4275 3.4743 3.4743
3.6302 3.6302 3.6376 3.6376 3.7457 3.7457 3.9226 3.9226
3.9992 3.9992 4.0773 4.0773 4.3015 4.3015 4.3949 4.3949
4.4498 4.4498 4.6211 4.6211 4.6574 4.6574 4.7165 4.7165
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
0.9998 0.9998 0.9532 0.9532 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 0.3854 0.1904 ( 19108 PWs) bands (ev):
-87.0118 -87.0118 -87.0116 -87.0116 -57.1937 -57.1937 -57.1930 -57.1930
-52.6967 -52.6967 -52.6966 -52.6966 -51.0179 -51.0179 -51.0178 -51.0178
-50.8952 -50.8952 -50.8951 -50.8951 -32.9269 -32.9269 -32.9234 -32.9234
-30.4305 -30.4305 -30.4272 -30.4272 -30.3958 -30.3958 -30.3889 -30.3889
-6.3896 -6.3896 -5.9902 -5.9902 1.0556 1.0556 1.4729 1.4729
1.7722 1.7722 2.2352 2.2352 2.5864 2.5864 2.8461 2.8461
2.9611 2.9611 3.0795 3.0795 3.1405 3.1405 3.2304 3.2304
3.2984 3.2984 3.4078 3.4078 3.4533 3.4533 3.5319 3.5319
3.6337 3.6337 3.7408 3.7408 3.8401 3.8401 3.9725 3.9725
4.0711 4.0711 4.1847 4.1847 4.2349 4.2349 4.4325 4.4325
4.5273 4.5273 4.5736 4.5736 4.6253 4.6253 4.7206 4.7206
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
0.9698 0.9698 0.0075 0.0075 0.0002 0.0002 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 ( 19083 PWs) bands (ev):
-87.0116 -87.0116 -87.0114 -87.0114 -57.1938 -57.1938 -57.1929 -57.1929
-52.6967 -52.6967 -52.6966 -52.6966 -51.0179 -51.0179 -51.0178 -51.0178
-50.8952 -50.8952 -50.8951 -50.8951 -32.9273 -32.9273 -32.9229 -32.9229
-30.4298 -30.4298 -30.4265 -30.4265 -30.3972 -30.3972 -30.3889 -30.3889
-6.4438 -6.4438 -5.9541 -5.9541 1.3691 1.3691 1.6413 1.6413
2.0294 2.0294 2.4228 2.4228 2.6629 2.6629 2.6938 2.6938
2.9143 2.9143 3.0332 3.0332 3.1913 3.1913 3.2763 3.2763
3.2951 3.2951 3.3449 3.3449 3.3892 3.3892 3.4245 3.4245
3.5088 3.5088 3.5817 3.5817 3.6954 3.6954 3.7399 3.7399
4.1052 4.1052 4.1154 4.1154 4.1713 4.1713 4.2671 4.2671
4.3993 4.3993 4.4158 4.4158 4.5082 4.5082 4.5419 4.5419
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
0.7241 0.7241 0.5526 0.5526 0.0199 0.0199 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 0.1904 ( 19084 PWs) bands (ev):
-87.0116 -87.0116 -87.0114 -87.0114 -57.1938 -57.1938 -57.1929 -57.1929
-52.6967 -52.6967 -52.6966 -52.6966 -51.0178 -51.0178 -51.0178 -51.0178
-50.8952 -50.8952 -50.8951 -50.8951 -32.9273 -32.9273 -32.9229 -32.9229
-30.4298 -30.4298 -30.4265 -30.4265 -30.3972 -30.3972 -30.3889 -30.3889
-6.4432 -6.4432 -5.9536 -5.9536 1.1689 1.1689 1.7475 1.7475
2.0863 2.0863 2.4002 2.4002 2.5255 2.5255 2.7339 2.7339
2.8849 2.8849 3.0601 3.0601 3.1678 3.1678 3.2790 3.2790
3.3069 3.3069 3.3537 3.3537 3.4649 3.4649 3.4874 3.4874
3.5936 3.5936 3.6309 3.6309 3.7094 3.7094 3.7997 3.7997
4.0431 4.0431 4.0755 4.0755 4.1627 4.1627 4.3485 4.3485
4.3658 4.3658 4.4411 4.4411 4.5379 4.5379 4.6408 4.6408
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
0.9960 0.9960 0.9586 0.9586 0.0369 0.0369 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.1927-0.0000 ( 19088 PWs) bands (ev):
-87.0116 -87.0116 -87.0115 -87.0115 -57.1937 -57.1937 -57.1930 -57.1930
-52.6966 -52.6966 -52.6966 -52.6966 -51.0178 -51.0178 -51.0178 -51.0178
-50.8951 -50.8951 -50.8951 -50.8951 -32.9269 -32.9269 -32.9234 -32.9234
-30.4305 -30.4305 -30.4273 -30.4273 -30.3957 -30.3957 -30.3889 -30.3889
-6.3771 -6.3771 -5.9743 -5.9743 0.9689 0.9689 1.4382 1.4382
1.8693 1.8693 2.2411 2.2411 2.5372 2.5372 2.7604 2.7604
3.1214 3.1214 3.1812 3.1812 3.1903 3.1903 3.2659 3.2659
3.3048 3.3048 3.3466 3.3466 3.4018 3.4018 3.5091 3.5091
3.6555 3.6555 3.7022 3.7022 3.7745 3.7745 3.9851 3.9851
4.0706 4.0706 4.1139 4.1139 4.2665 4.2665 4.3546 4.3546
4.3840 4.3840 4.4696 4.4696 4.5098 4.5098 4.6679 4.6679
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 0.9999 0.9999
0.9709 0.9709 0.5809 0.5809 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 0.1927 0.1904 ( 19084 PWs) bands (ev):
-87.0116 -87.0116 -87.0114 -87.0114 -57.1937 -57.1937 -57.1930 -57.1930
-52.6966 -52.6966 -52.6966 -52.6966 -51.0178 -51.0178 -51.0178 -51.0178
-50.8951 -50.8951 -50.8951 -50.8951 -32.9269 -32.9269 -32.9234 -32.9234
-30.4305 -30.4305 -30.4273 -30.4273 -30.3957 -30.3957 -30.3889 -30.3889
-6.3765 -6.3765 -5.9738 -5.9738 0.9324 0.9324 1.4398 1.4398
1.7156 1.7156 2.2958 2.2958 2.5667 2.5667 2.7636 2.7636
3.0710 3.0710 3.1704 3.1704 3.1925 3.1925 3.2443 3.2443
3.2851 3.2851 3.3789 3.3789 3.4440 3.4440 3.5076 3.5076
3.6973 3.6973 3.7350 3.7350 3.8714 3.8714 3.9890 3.9890
4.0569 4.0569 4.2397 4.2397 4.2997 4.2997 4.3506 4.3506
4.4626 4.4626 4.5148 4.5148 4.6293 4.6293 4.6997 4.6997
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 0.9999 0.9999
0.9892 0.9892 0.0001 0.0001 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 0.3854-0.0000 ( 19075 PWs) bands (ev):
-87.0115 -87.0115 -87.0115 -87.0115 -57.1935 -57.1935 -57.1932 -57.1932
-52.6966 -52.6966 -52.6966 -52.6966 -51.0178 -51.0178 -51.0178 -51.0178
-50.8951 -50.8951 -50.8951 -50.8951 -32.9259 -32.9259 -32.9245 -32.9245
-30.4310 -30.4310 -30.4293 -30.4293 -30.3926 -30.3926 -30.3897 -30.3897
-6.2166 -6.2166 -6.0585 -6.0585 0.5733 0.5733 0.7815 0.7815
2.1777 2.1777 2.4523 2.4523 2.5057 2.5057 2.6924 2.6924
2.8993 2.8993 3.0156 3.0156 3.2449 3.2449 3.2808 3.2808
3.3484 3.3484 3.3943 3.3943 3.5412 3.5412 3.6125 3.6125
3.7305 3.7305 3.7457 3.7457 3.9771 3.9771 4.0012 4.0012
4.0195 4.0195 4.0740 4.0740 4.3626 4.3626 4.4352 4.4352
4.5013 4.5013 4.5940 4.5940 4.7626 4.7626 5.0757 5.0757
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 0.9998 0.9998
0.9993 0.9993 0.9628 0.9628 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 0.3854 0.1904 ( 19115 PWs) bands (ev):
-87.0118 -87.0118 -87.0117 -87.0117 -57.1935 -57.1935 -57.1932 -57.1932
-52.6967 -52.6967 -52.6967 -52.6967 -51.0179 -51.0179 -51.0179 -51.0179
-50.8952 -50.8952 -50.8951 -50.8951 -32.9259 -32.9259 -32.9245 -32.9245
-30.4310 -30.4310 -30.4293 -30.4293 -30.3926 -30.3926 -30.3897 -30.3897
-6.2161 -6.2161 -6.0579 -6.0579 0.5668 0.5668 0.7801 0.7801
2.0013 2.0013 2.3205 2.3205 2.6296 2.6296 2.7171 2.7171
2.9472 2.9472 3.0200 3.0200 3.2470 3.2470 3.2772 3.2772
3.3428 3.3428 3.3970 3.3970 3.4848 3.4848 3.5386 3.5386
3.7296 3.7296 3.7717 3.7717 3.9463 3.9463 4.0025 4.0025
4.2863 4.2863 4.3636 4.3636 4.4206 4.4206 4.4655 4.4655
4.5473 4.5473 4.6006 4.6006 4.7734 4.7734 5.0820 5.0820
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 0.9998 0.9998
0.0000 0.0000 0.0000 0.0000 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 4.1183 ev
! total energy = -897.06776744 Ry
Harris-Foulkes estimate = -897.06776744 Ry
estimated scf accuracy < 1.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -754.51701665 Ry
hartree contribution = 386.13490557 Ry
xc contribution = -128.16297041 Ry
ewald contribution = -400.52193047 Ry
smearing contrib. (-TS) = -0.00075550 Ry
convergence has been achieved in 15 iterations
Writing output data file CoTeMo.save
init_run : 3.60s CPU 3.72s WALL ( 1 calls)
electrons : 170.84s CPU 172.33s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.21s CPU 3.27s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 148.78s CPU 150.05s WALL ( 15 calls)
sum_band : 20.32s CPU 20.49s WALL ( 15 calls)
v_of_rho : 0.13s CPU 0.13s WALL ( 16 calls)
v_h : 0.01s CPU 0.02s WALL ( 16 calls)
v_xc : 0.12s CPU 0.11s WALL ( 16 calls)
newd : 1.60s CPU 1.62s WALL ( 16 calls)
mix_rho : 0.08s CPU 0.09s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.30s CPU 0.32s WALL ( 558 calls)
cegterg : 144.16s CPU 145.29s WALL ( 270 calls)
Called by sum_band:
sum_band:bec : 1.22s CPU 1.25s WALL ( 270 calls)
addusdens : 0.90s CPU 0.91s WALL ( 15 calls)
Called by *egterg:
h_psi : 96.10s CPU 97.17s WALL ( 1253 calls)
s_psi : 3.00s CPU 3.00s WALL ( 1253 calls)
g_psi : 0.13s CPU 0.13s WALL ( 965 calls)
cdiaghg : 33.16s CPU 33.21s WALL ( 1235 calls)
cegterg:over : 5.10s CPU 5.08s WALL ( 965 calls)
cegterg:upda : 4.02s CPU 4.04s WALL ( 965 calls)
cegterg:last : 1.64s CPU 1.64s WALL ( 285 calls)
cdiaghg:chol : 1.13s CPU 1.13s WALL ( 1235 calls)
cdiaghg:inve : 0.80s CPU 0.78s WALL ( 1235 calls)
cdiaghg:para : 1.87s CPU 1.97s WALL ( 2470 calls)
Called by h_psi:
h_psi:vloc : 87.96s CPU 89.07s WALL ( 1253 calls)
h_psi:vnl : 7.97s CPU 7.92s WALL ( 1253 calls)
add_vuspsi : 4.06s CPU 4.04s WALL ( 1253 calls)
General routines
calbec : 5.32s CPU 5.27s WALL ( 1523 calls)
fft : 0.23s CPU 0.22s WALL ( 300 calls)
fftw : 101.05s CPU 102.23s WALL ( 299408 calls)
Parallel routines
fft_scatter : 66.63s CPU 67.19s WALL ( 299708 calls)
PWSCF : 3m 3.91s CPU 3m 8.04s WALL
This run was terminated on: 10:21: 3 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=