Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:16: 0
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 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 53 53 14 3139 3073 438
Max 54 54 15 3146 3093 445
Sum 1941 1917 517 113131 111035 15897
bravais-lattice index = 14
lattice parameter (alat) = 8.6884 a.u.
unit-cell volume = 1149.1329 (a.u.)^3
number of atoms/cell = 9
number of atomic types = 4
number of electrons = 80.00
number of Kohn-Sham states= 96
kinetic-energy cutoff = 80.0000 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)= 8.688393 celldm(2)= 1.000000 celldm(3)= 1.752072
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 1.752072 )
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 0.570753 )
PseudoPot. # 1 for S read from file:
/users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 95f1324244b600346090892298cb4451
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 1151 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 Na read from file:
/users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 13bcaa2858b974004ed12db349b14e76
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 1121 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. # 4 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
atomic species valence mass pseudopotential
S 6.00 32.06500 S( 1.00)
Co 17.00 58.93320 Co( 1.00)
Na 9.00 22.98980 Na( 1.00)
O 6.00 15.99940 O( 1.00)
16 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 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 [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
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 = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 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 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 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group D_4h(4/mmm)
there are 14 classes and 4 irreducible representations
the character table:
E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h
-C2 -2C2' -2C2' -s_h
G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00
G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00
G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00
G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00
2s_v 2s_d
-2s_v -2s_d
G_6+ 0.00 0.00
G_7+ 0.00 0.00
G_6- 0.00 0.00
G_7- 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C4 7 8
90 deg rotation - cart. axis [0,0,-1]
-2C4 -7 -8
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 [0,1,0]
2C2''-2C2' 5 -5 6 -6
180 deg rotation - cart. axis [1,1,0]
i 9
inversion
-i -9
inversion E
2S4 15 16
inv. 90 deg rotation - cart. axis [0,0,-1]
-2S4 -15 -16
inv. 90 deg rotation - cart. axis [0,0,-1] E
s_h -s_h 10 -10
inv. 180 deg rotation - cart. axis [0,0,1]
2s_v-2s_v 11 -11 12 -12
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d-2s_d 13 -13 14 -14
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 12 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 0.1902510), wk = 0.0266667
k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333
k( 4) = ( 0.0000000 0.2000000 0.1902510), wk = 0.1066667
k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333
k( 6) = ( 0.0000000 0.4000000 0.1902510), wk = 0.1066667
k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333
k( 8) = ( 0.2000000 0.2000000 0.1902510), wk = 0.1066667
k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667
k( 10) = ( 0.2000000 0.4000000 0.1902510), wk = 0.2133333
k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333
k( 12) = ( 0.4000000 0.4000000 0.1902510), 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 = 0.0533333
k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667
k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333
k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667
k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333
k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667
k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667
k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333
k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333
k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667
Dense grid: 113131 G-vectors FFT dimensions: ( 50, 50, 90)
Smooth grid: 111035 G-vectors FFT dimensions: ( 50, 50, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.13 Mb ( 770, 96)
NL pseudopotentials 0.98 Mb ( 385, 166)
Each V/rho on FFT grid 0.11 Mb ( 7500)
Each G-vector array 0.02 Mb ( 3139)
G-vector shells 0.01 Mb ( 1486)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.51 Mb ( 770, 384)
Each subspace H/S matrix 0.14 Mb ( 96, 96)
Each <psi_i|beta_j> matrix 0.49 Mb ( 166, 2, 96)
Arrays for rho mixing 0.92 Mb ( 7500, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 79.96822, renormalised to 80.00000
Starting wfc are 94 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 4.0 secs
per-process dynamical memory: 53.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.9
total cpu time spent up to now is 9.6 secs
total energy = -852.78904446 Ry
Harris-Foulkes estimate = -854.29194590 Ry
estimated scf accuracy < 1.92432960 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-03, avg # of iterations = 4.5
total cpu time spent up to now is 15.9 secs
total energy = -851.72138445 Ry
Harris-Foulkes estimate = -855.61009789 Ry
estimated scf accuracy < 12.29051219 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-03, avg # of iterations = 3.5
total cpu time spent up to now is 21.5 secs
total energy = -852.87472658 Ry
Harris-Foulkes estimate = -854.15960073 Ry
estimated scf accuracy < 8.34418098 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-03, avg # of iterations = 2.4
total cpu time spent up to now is 25.8 secs
total energy = -853.67100723 Ry
Harris-Foulkes estimate = -853.83044659 Ry
estimated scf accuracy < 1.23688530 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-03, avg # of iterations = 1.1
total cpu time spent up to now is 29.7 secs
total energy = -853.75433384 Ry
Harris-Foulkes estimate = -853.77880199 Ry
estimated scf accuracy < 0.11729881 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.47E-04, avg # of iterations = 3.8
total cpu time spent up to now is 34.4 secs
total energy = -853.75552646 Ry
Harris-Foulkes estimate = -853.76370312 Ry
estimated scf accuracy < 0.03923922 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.90E-05, avg # of iterations = 2.5
total cpu time spent up to now is 38.7 secs
total energy = -853.75691461 Ry
Harris-Foulkes estimate = -853.75814346 Ry
estimated scf accuracy < 0.00914386 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-05, avg # of iterations = 3.1
total cpu time spent up to now is 43.1 secs
total energy = -853.75708543 Ry
Harris-Foulkes estimate = -853.75735641 Ry
estimated scf accuracy < 0.00126709 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-06, avg # of iterations = 4.3
total cpu time spent up to now is 48.5 secs
total energy = -853.75721925 Ry
Harris-Foulkes estimate = -853.75722523 Ry
estimated scf accuracy < 0.00003747 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.68E-08, avg # of iterations = 3.5
total cpu time spent up to now is 53.6 secs
total energy = -853.75722420 Ry
Harris-Foulkes estimate = -853.75722597 Ry
estimated scf accuracy < 0.00000845 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 57.8 secs
total energy = -853.75722440 Ry
Harris-Foulkes estimate = -853.75722475 Ry
estimated scf accuracy < 0.00000186 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.33E-09, avg # of iterations = 2.5
total cpu time spent up to now is 62.0 secs
total energy = -853.75722439 Ry
Harris-Foulkes estimate = -853.75722452 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.33E-10, avg # of iterations = 2.5
total cpu time spent up to now is 66.5 secs
total energy = -853.75722444 Ry
Harris-Foulkes estimate = -853.75722445 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-11, avg # of iterations = 3.8
total cpu time spent up to now is 72.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 13883 PWs) bands (ev):
-87.0544 -87.0544 -53.0315 -53.0315 -51.1849 -51.1849 -50.5199 -50.5199
-47.9111 -47.9111 -47.5148 -47.5148 -47.5147 -47.5147 -47.5062 -47.5062
-47.5059 -47.5059 -19.9898 -19.9898 -19.8332 -19.8332 -19.7819 -19.7819
-19.5972 -19.5972 -19.5904 -19.5904 -19.5670 -19.5670 -19.5577 -19.5577
-19.4334 -19.4334 -19.4290 -19.4290 -19.4161 -19.4161 -19.4098 -19.4098
-19.3788 -19.3788 -19.3700 -19.3700 -19.3428 -19.3428 -19.3399 -19.3399
-13.8250 -13.8250 -13.3993 -13.3993 -7.3528 -7.3528 -1.0290 -1.0290
0.3207 0.3207 0.3476 0.3476 0.8119 0.8119 0.9615 0.9615
0.9840 0.9840 1.8959 1.8959 2.4248 2.4248 2.4821 2.4821
2.5283 2.5283 3.9439 3.9439 4.2215 4.2215 4.4481 4.4481
4.5233 4.5233 5.5487 5.5487 7.5736 7.5736 8.2157 8.2157
8.4358 8.4358 10.1547 10.1547 10.1923 10.1923 10.2496 10.2496
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 0.7932 0.7932
0.0150 0.0150 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 0.1903 ( 13916 PWs) bands (ev):
-87.0546 -87.0546 -53.0316 -53.0316 -51.1849 -51.1849 -50.5199 -50.5199
-47.9111 -47.9111 -47.5148 -47.5148 -47.5147 -47.5147 -47.5061 -47.5061
-47.5060 -47.5060 -19.9898 -19.9898 -19.8332 -19.8332 -19.7822 -19.7822
-19.5967 -19.5967 -19.5909 -19.5909 -19.5656 -19.5656 -19.5591 -19.5591
-19.4329 -19.4329 -19.4296 -19.4296 -19.4148 -19.4148 -19.4112 -19.4112
-19.3780 -19.3780 -19.3709 -19.3709 -19.3429 -19.3429 -19.3399 -19.3399
-13.7914 -13.7914 -13.4357 -13.4357 -7.3514 -7.3514 -0.9432 -0.9432
0.3028 0.3028 0.3295 0.3295 0.7174 0.7174 1.0063 1.0063
1.0289 1.0289 1.6705 1.6705 2.4283 2.4283 2.4752 2.4752
2.6622 2.6622 3.9449 3.9449 4.2222 4.2222 4.4805 4.4805
4.5543 4.5543 5.8146 5.8146 7.1572 7.1572 7.9220 7.9220
8.4607 8.4607 10.1343 10.1343 10.1680 10.1680 11.0073 11.0073
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 0.2625 0.2625
0.0016 0.0016 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 0.2000-0.0000 ( 13885 PWs) bands (ev):
-87.0544 -87.0544 -53.0315 -53.0315 -51.1849 -51.1849 -50.5199 -50.5199
-47.9110 -47.9110 -47.5139 -47.5139 -47.5139 -47.5139 -47.5070 -47.5070
-47.5068 -47.5068 -19.9906 -19.9906 -19.8335 -19.8335 -19.7871 -19.7871
-19.5931 -19.5931 -19.5884 -19.5884 -19.5685 -19.5685 -19.5609 -19.5609
-19.4297 -19.4297 -19.4257 -19.4257 -19.4155 -19.4155 -19.4103 -19.4103
-19.3821 -19.3821 -19.3739 -19.3739 -19.3504 -19.3504 -19.3486 -19.3486
-13.7966 -13.7966 -13.3723 -13.3723 -7.3224 -7.3224 -1.0456 -1.0456
0.1942 0.1942 0.3380 0.3380 0.8066 0.8066 0.8586 0.8586
0.9981 0.9981 1.9647 1.9647 2.0263 2.0263 2.5037 2.5037
2.7257 2.7257 3.9831 3.9831 4.2053 4.2053 4.4477 4.4477
4.5222 4.5222 5.9458 5.9458 7.4285 7.4285 8.3320 8.3320
8.6988 8.6988 9.4682 9.4682 10.1476 10.1476 10.3424 10.3424
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 0.7981 0.7981
0.0163 0.0163 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 0.2000 0.1903 ( 13915 PWs) bands (ev):
-87.0546 -87.0546 -53.0316 -53.0316 -51.1849 -51.1849 -50.5199 -50.5199
-47.9110 -47.9110 -47.5140 -47.5140 -47.5139 -47.5139 -47.5069 -47.5069
-47.5068 -47.5068 -19.9906 -19.9906 -19.8335 -19.8335 -19.7875 -19.7875
-19.5927 -19.5927 -19.5888 -19.5888 -19.5676 -19.5676 -19.5616 -19.5616
-19.4293 -19.4293 -19.4261 -19.4261 -19.4144 -19.4144 -19.4115 -19.4115
-19.3818 -19.3818 -19.3742 -19.3742 -19.3505 -19.3505 -19.3485 -19.3485
-13.7639 -13.7639 -13.4079 -13.4079 -7.3214 -7.3214 -0.9404 -0.9404
0.2160 0.2160 0.3256 0.3256 0.6401 0.6401 0.7806 0.7806
1.0296 1.0296 1.9042 1.9042 2.1122 2.1122 2.4683 2.4683
2.8332 2.8332 3.9834 3.9834 4.2044 4.2044 4.4405 4.4405
4.5257 4.5257 6.2617 6.2617 7.0504 7.0504 8.1275 8.1275
8.6978 8.6978 9.1007 9.1007 10.3299 10.3299 10.7110 10.7110
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 0.8704 0.8704
0.0126 0.0126 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 0.4000-0.0000 ( 13876 PWs) bands (ev):
-87.0544 -87.0544 -53.0315 -53.0315 -51.1849 -51.1849 -50.5199 -50.5199
-47.9109 -47.9109 -47.5118 -47.5118 -47.5117 -47.5117 -47.5091 -47.5091
-47.5090 -47.5090 -19.9919 -19.9919 -19.8341 -19.8341 -19.7954 -19.7954
-19.5855 -19.5855 -19.5818 -19.5818 -19.5751 -19.5751 -19.5666 -19.5666
-19.4220 -19.4220 -19.4178 -19.4178 -19.4148 -19.4148 -19.4120 -19.4120
-19.3902 -19.3902 -19.3785 -19.3785 -19.3662 -19.3662 -19.3604 -19.3604
-13.7508 -13.7508 -13.3284 -13.3284 -7.2718 -7.2718 -1.0800 -1.0800
0.0071 0.0071 0.3416 0.3416 0.5950 0.5950 0.9076 0.9076
1.0393 1.0393 1.4846 1.4846 2.0860 2.0860 2.4979 2.4979
3.1746 3.1746 4.0751 4.0751 4.2139 4.2139 4.4508 4.4508
4.5238 4.5238 5.8734 5.8734 7.5094 7.5094 8.2354 8.2354
8.4862 8.4862 9.7997 9.7997 10.0706 10.0707 10.3390 10.3391
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 0.7588 0.7588
0.0145 0.0145 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 0.4000 0.1903 ( 13871 PWs) bands (ev):
-87.0543 -87.0543 -53.0315 -53.0315 -51.1849 -51.1849 -50.5199 -50.5199
-47.9109 -47.9109 -47.5118 -47.5118 -47.5117 -47.5117 -47.5091 -47.5091
-47.5090 -47.5090 -19.9920 -19.9920 -19.8340 -19.8340 -19.7959 -19.7959
-19.5856 -19.5856 -19.5815 -19.5815 -19.5752 -19.5752 -19.5665 -19.5665
-19.4214 -19.4214 -19.4181 -19.4181 -19.4142 -19.4142 -19.4127 -19.4127
-19.3897 -19.3897 -19.3788 -19.3788 -19.3663 -19.3663 -19.3606 -19.3606
-13.7194 -13.7194 -13.3627 -13.3627 -7.2715 -7.2715 -0.9384 -0.9384
0.0651 0.0651 0.3375 0.3375 0.4633 0.4633 0.5440 0.5440
1.0488 1.0488 1.7064 1.7064 2.1888 2.1888 2.4936 2.4936
3.1895 3.1895 4.0733 4.0733 4.2133 4.2133 4.3977 4.3977
4.4993 4.4993 6.0335 6.0335 7.4973 7.4973 7.7668 7.7668
8.6975 8.6975 9.4054 9.4054 10.3552 10.3552 10.4551 10.4551
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 0.9936 0.9936
0.0819 0.0819 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 = 0.2000 0.2000-0.0000 ( 13905 PWs) bands (ev):
-87.0546 -87.0546 -53.0316 -53.0316 -51.1849 -51.1849 -50.5199 -50.5199
-47.9110 -47.9110 -47.5133 -47.5133 -47.5132 -47.5132 -47.5077 -47.5077
-47.5074 -47.5074 -19.9914 -19.9914 -19.8339 -19.8339 -19.7931 -19.7931
-19.5911 -19.5911 -19.5882 -19.5882 -19.5707 -19.5707 -19.5642 -19.5642
-19.4298 -19.4298 -19.4260 -19.4260 -19.4118 -19.4118 -19.4073 -19.4073
-19.3944 -19.3944 -19.3840 -19.3840 -19.3476 -19.3476 -19.3455 -19.3455
-13.7688 -13.7688 -13.3456 -13.3456 -7.2937 -7.2937 -1.0490 -1.0490
0.1810 0.1810 0.2489 0.2489 0.7738 0.7738 0.8365 0.8365
0.8850 0.8850 1.9820 1.9820 2.0322 2.0322 2.2324 2.2324
2.9672 2.9672 4.0093 4.0093 4.1793 4.1793 4.4324 4.4324
4.5160 4.5160 6.1471 6.1471 7.8163 7.8163 8.4781 8.4781
8.5125 8.5125 9.4041 9.4041 9.5394 9.5394 10.2979 10.2979
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 0.9241 0.9241
0.0255 0.0255 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 = 0.2000 0.2000 0.1903 ( 13896 PWs) bands (ev):
-87.0545 -87.0545 -53.0315 -53.0315 -51.1849 -51.1849 -50.5199 -50.5199
-47.9110 -47.9110 -47.5133 -47.5133 -47.5132 -47.5132 -47.5076 -47.5076
-47.5075 -47.5075 -19.9915 -19.9915 -19.8339 -19.8339 -19.7935 -19.7935
-19.5910 -19.5910 -19.5882 -19.5882 -19.5706 -19.5706 -19.5641 -19.5641
-19.4295 -19.4295 -19.4262 -19.4262 -19.4108 -19.4108 -19.4082 -19.4082
-19.3943 -19.3943 -19.3841 -19.3841 -19.3476 -19.3476 -19.3456 -19.3456
-13.7368 -13.7368 -13.3804 -13.3804 -7.2930 -7.2930 -0.9348 -0.9348
0.2017 0.2017 0.2297 0.2297 0.6529 0.6529 0.7432 0.7432
0.8608 0.8608 2.0313 2.0313 2.1093 2.1093 2.1560 2.1560
3.0335 3.0335 4.0099 4.0099 4.1808 4.1808 4.4325 4.4325
4.5183 4.5183 6.4504 6.4504 7.3401 7.3401 8.4494 8.4494
8.4768 8.4768 9.3611 9.3611 9.4229 9.4229 10.0966 10.0966
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 0.9234 0.9234
0.0216 0.0216 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 = 0.2000 0.4000-0.0000 ( 13898 PWs) bands (ev):
-87.0546 -87.0546 -53.0316 -53.0316 -51.1849 -51.1849 -50.5199 -50.5199
-47.9109 -47.9109 -47.5116 -47.5116 -47.5114 -47.5114 -47.5094 -47.5094
-47.5092 -47.5092 -19.9928 -19.9928 -19.8344 -19.8344 -19.8026 -19.8026
-19.5887 -19.5887 -19.5840 -19.5840 -19.5792 -19.5792 -19.5685 -19.5685
-19.4286 -19.4286 -19.4258 -19.4258 -19.4130 -19.4130 -19.4066 -19.4066
-19.4027 -19.4027 -19.3934 -19.3934 -19.3473 -19.3473 -19.3441 -19.3441
-13.7236 -13.7236 -13.3023 -13.3023 -7.2461 -7.2461 -1.0597 -1.0597
0.0379 0.0379 0.2456 0.2456 0.5580 0.5580 0.7675 0.7675
0.9166 0.9166 1.6716 1.6716 2.0993 2.0993 2.2134 2.2134
3.4022 3.4022 4.0359 4.0359 4.1985 4.1985 4.4208 4.4208
4.4972 4.4972 6.0796 6.0796 7.6445 7.6445 8.5882 8.5882
8.7889 8.7889 8.9500 8.9500 9.5891 9.5891 9.8086 9.8086
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 0.9661 0.9661
0.0940 0.0940 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 = 0.2000 0.4000 0.1903 ( 13865 PWs) bands (ev):
-87.0543 -87.0543 -53.0315 -53.0315 -51.1849 -51.1849 -50.5199 -50.5199
-47.9109 -47.9109 -47.5115 -47.5115 -47.5114 -47.5114 -47.5094 -47.5094
-47.5092 -47.5092 -19.9929 -19.9929 -19.8343 -19.8343 -19.8032 -19.8032
-19.5887 -19.5887 -19.5836 -19.5836 -19.5795 -19.5795 -19.5680 -19.5680
-19.4285 -19.4285 -19.4257 -19.4257 -19.4128 -19.4128 -19.4055 -19.4055
-19.4030 -19.4030 -19.3943 -19.3943 -19.3473 -19.3473 -19.3442 -19.3442
-13.6929 -13.6929 -13.3358 -13.3358 -7.2459 -7.2459 -0.9271 -0.9271
0.0585 0.0585 0.1986 0.1986 0.5171 0.5171 0.6136 0.6136
0.8664 0.8664 1.7430 1.7430 2.1322 2.1322 2.2065 2.2065
3.4194 3.4194 4.0418 4.0418 4.2013 4.2013 4.4197 4.4197
4.4990 4.4990 6.2545 6.2545 7.6843 7.6843 8.0372 8.0372
8.9008 8.9008 9.1140 9.1140 9.4746 9.4746 9.9475 9.9475
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 0.9688 0.9688
0.0835 0.0835 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 = 0.4000 0.4000-0.0000 ( 13886 PWs) bands (ev):
-87.0545 -87.0545 -53.0316 -53.0316 -51.1849 -51.1849 -50.5200 -50.5200
-47.9108 -47.9108 -47.5109 -47.5109 -47.5107 -47.5107 -47.5101 -47.5101
-47.5099 -47.5099 -19.9944 -19.9944 -19.8348 -19.8348 -19.8141 -19.8141
-19.5964 -19.5964 -19.5883 -19.5883 -19.5868 -19.5868 -19.5686 -19.5686
-19.4324 -19.4324 -19.4316 -19.4316 -19.4302 -19.4302 -19.4145 -19.4145
-19.3939 -19.3939 -19.3920 -19.3920 -19.3326 -19.3326 -19.3316 -19.3316
-13.6797 -13.6797 -13.2598 -13.2598 -7.2037 -7.2037 -1.0250 -1.0250
0.0774 0.0774 0.1094 0.1094 0.4543 0.4543 0.4818 0.4818
0.9282 0.9282 1.8340 1.8340 1.9078 1.9078 2.1301 2.1301
3.7946 3.7946 3.9545 3.9545 4.2235 4.2235 4.3807 4.3807
4.4531 4.4531 6.5426 6.5426 7.4109 7.4109 7.6762 7.6762
8.2356 8.2356 9.3666 9.3666 9.7010 9.7010 9.9860 9.9860
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 0.9982 0.9982
0.7268 0.7268 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 = 0.4000 0.4000 0.1903 ( 13866 PWs) bands (ev):
-87.0543 -87.0543 -53.0315 -53.0315 -51.1849 -51.1849 -50.5199 -50.5199
-47.9108 -47.9108 -47.5109 -47.5109 -47.5107 -47.5107 -47.5100 -47.5100
-47.5099 -47.5099 -19.9945 -19.9945 -19.8347 -19.8347 -19.8149 -19.8149
-19.5956 -19.5956 -19.5888 -19.5888 -19.5863 -19.5863 -19.5684 -19.5684
-19.4329 -19.4329 -19.4310 -19.4310 -19.4297 -19.4297 -19.4147 -19.4147
-19.3944 -19.3944 -19.3920 -19.3920 -19.3326 -19.3326 -19.3316 -19.3316
-13.6500 -13.6500 -13.2923 -13.2923 -7.2036 -7.2036 -0.9079 -0.9079
0.0162 0.0162 0.0390 0.0390 0.5701 0.5701 0.6139 0.6139
0.7296 0.7296 1.7601 1.7601 1.7913 1.7913 2.1387 2.1387
3.8173 3.8173 3.9782 3.9782 4.2270 4.2270 4.4308 4.4308
4.5003 4.5003 6.7438 6.7438 7.3943 7.3943 7.9748 7.9748
8.1416 8.1416 8.8670 8.8670 9.6544 9.6544 9.9098 9.9098
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 0.9318 0.9318
0.0765 0.0765 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 4.4664 ev
! total energy = -853.75722445 Ry
Harris-Foulkes estimate = -853.75722445 Ry
estimated scf accuracy < 2.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -730.03164454 Ry
hartree contribution = 386.55223348 Ry
xc contribution = -123.16361041 Ry
ewald contribution = -387.11328524 Ry
smearing contrib. (-TS) = -0.00091775 Ry
convergence has been achieved in 14 iterations
Writing output data file Na5CoSO2.save
init_run : 2.06s CPU 2.23s WALL ( 1 calls)
electrons : 67.06s CPU 68.34s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.30s CPU 1.38s WALL ( 1 calls)
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 56.76s CPU 57.66s WALL ( 14 calls)
sum_band : 9.16s CPU 9.25s WALL ( 14 calls)
v_of_rho : 0.09s CPU 0.08s WALL ( 15 calls)
v_h : 0.00s CPU 0.01s WALL ( 15 calls)
v_xc : 0.08s CPU 0.07s WALL ( 15 calls)
newd : 0.95s CPU 0.98s WALL ( 15 calls)
mix_rho : 0.10s CPU 0.11s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.26s CPU 0.24s WALL ( 348 calls)
cegterg : 54.50s CPU 54.89s WALL ( 168 calls)
Called by sum_band:
sum_band:bec : 0.40s CPU 0.38s WALL ( 168 calls)
addusdens : 0.76s CPU 0.78s WALL ( 14 calls)
Called by *egterg:
h_psi : 36.12s CPU 36.44s WALL ( 713 calls)
s_psi : 1.78s CPU 1.78s WALL ( 713 calls)
g_psi : 0.10s CPU 0.10s WALL ( 533 calls)
cdiaghg : 8.72s CPU 8.83s WALL ( 701 calls)
cegterg:over : 2.88s CPU 2.85s WALL ( 533 calls)
cegterg:upda : 2.40s CPU 2.45s WALL ( 533 calls)
cegterg:last : 1.06s CPU 1.01s WALL ( 168 calls)
cdiaghg:chol : 0.52s CPU 0.52s WALL ( 701 calls)
cdiaghg:inve : 0.41s CPU 0.39s WALL ( 701 calls)
cdiaghg:para : 0.54s CPU 0.65s WALL ( 1402 calls)
Called by h_psi:
h_psi:vloc : 31.64s CPU 31.94s WALL ( 713 calls)
h_psi:vnl : 4.28s CPU 4.27s WALL ( 713 calls)
add_vuspsi : 2.11s CPU 2.09s WALL ( 713 calls)
General routines
calbec : 2.99s CPU 3.02s WALL ( 881 calls)
fft : 0.16s CPU 0.17s WALL ( 449 calls)
ffts : 0.02s CPU 0.04s WALL ( 116 calls)
fftw : 36.29s CPU 36.57s WALL ( 187116 calls)
interpolate : 0.06s CPU 0.09s WALL ( 116 calls)
Parallel routines
fft_scatter : 12.08s CPU 11.92s WALL ( 187681 calls)
PWSCF : 1m12.92s CPU 1m16.47s WALL
This run was terminated on: 17:17:17 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=