Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52:35
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
file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 147 51 14 7045 1446 216
Max 148 52 15 7047 1464 220
Sum 5293 1843 517 253667 52393 7823
bravais-lattice index = 14
lattice parameter (alat) = 10.9585 a.u.
unit-cell volume = 930.5441 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
number of electrons = 82.00
number of Kohn-Sham states= 98
kinetic-energy cutoff = 56.0000 Ry
charge density cutoff = 639.0000 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)= 10.958488 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for 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 Cd read from file:
/users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1d41bce1441572f114805845d9d822b0
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1239 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. # 3 for W read from file:
/users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f
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 1273 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. # 4 for Sr read from file:
/users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 971034ad0a3914f6282d12395b0824f8
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1221 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)
Cd 12.00 112.41100 Cd( 1.00)
W 14.00 183.84000 W( 1.00)
Sr 10.00 87.62000 Sr( 1.00)
12 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 [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000
k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000
k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000
k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000
k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000
k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000
k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000
k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000
k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000
k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000
k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000
k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000
k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000
k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000
k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000
k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000
k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000
k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000
k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000
k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000
k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000
k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000
k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000
k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000
k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000
k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000
k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000
k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000
k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000
k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000
k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000
Dense grid: 253667 G-vectors FFT dimensions: ( 90, 90, 90)
Smooth grid: 52393 G-vectors FFT dimensions: ( 54, 54, 54)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.56 Mb ( 376, 98)
NL pseudopotentials 0.63 Mb ( 188, 220)
Each V/rho on FFT grid 0.37 Mb ( 24300)
Each G-vector array 0.05 Mb ( 7047)
G-vector shells 0.01 Mb ( 1192)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.25 Mb ( 376, 392)
Each subspace H/S matrix 0.15 Mb ( 98, 98)
Each <psi_i|beta_j> matrix 0.66 Mb ( 220, 2, 98)
Arrays for rho mixing 2.97 Mb ( 24300, 8)
Initial potential from superposition of free atoms
starting charge 81.98036, renormalised to 82.00000
Starting wfc are 124 randomized atomic wfcs
total cpu time spent up to now is 6.8 secs
per-process dynamical memory: 75.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.6
total cpu time spent up to now is 15.0 secs
total energy = -592.16908269 Ry
Harris-Foulkes estimate = -594.97573170 Ry
estimated scf accuracy < 3.64015802 Ry
iteration # 2 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.44E-03, avg # of iterations = 5.3
total cpu time spent up to now is 26.3 secs
total energy = -591.26488985 Ry
Harris-Foulkes estimate = -596.83383309 Ry
estimated scf accuracy < 15.40141315 Ry
iteration # 3 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.44E-03, avg # of iterations = 4.3
total cpu time spent up to now is 35.0 secs
total energy = -594.27984247 Ry
Harris-Foulkes estimate = -594.46427688 Ry
estimated scf accuracy < 0.53211839 Ry
iteration # 4 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.49E-04, avg # of iterations = 3.1
total cpu time spent up to now is 41.9 secs
total energy = -594.32586482 Ry
Harris-Foulkes estimate = -594.35904000 Ry
estimated scf accuracy < 0.10016068 Ry
iteration # 5 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.22E-04, avg # of iterations = 5.3
total cpu time spent up to now is 51.5 secs
total energy = -594.35031302 Ry
Harris-Foulkes estimate = -594.35449803 Ry
estimated scf accuracy < 0.00970152 Ry
iteration # 6 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.18E-05, avg # of iterations = 4.6
total cpu time spent up to now is 60.7 secs
total energy = -594.35222852 Ry
Harris-Foulkes estimate = -594.35303586 Ry
estimated scf accuracy < 0.00172475 Ry
iteration # 7 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.10E-06, avg # of iterations = 4.8
total cpu time spent up to now is 68.5 secs
total energy = -594.35250858 Ry
Harris-Foulkes estimate = -594.35252286 Ry
estimated scf accuracy < 0.00004397 Ry
iteration # 8 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.36E-08, avg # of iterations = 4.5
total cpu time spent up to now is 78.7 secs
total energy = -594.35253374 Ry
Harris-Foulkes estimate = -594.35253605 Ry
estimated scf accuracy < 0.00000561 Ry
iteration # 9 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.84E-09, avg # of iterations = 2.3
total cpu time spent up to now is 84.9 secs
total energy = -594.35253363 Ry
Harris-Foulkes estimate = -594.35253417 Ry
estimated scf accuracy < 0.00000120 Ry
iteration # 10 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.47E-09, avg # of iterations = 3.9
total cpu time spent up to now is 93.7 secs
total energy = -594.35253418 Ry
Harris-Foulkes estimate = -594.35253435 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 11 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.46E-10, avg # of iterations = 2.3
total cpu time spent up to now is 99.8 secs
total energy = -594.35253419 Ry
Harris-Foulkes estimate = -594.35253422 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 12 ecut= 56.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-10, avg # of iterations = 3.9
total cpu time spent up to now is 108.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6615 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5674 -26.5674 -26.5674 -26.5674
-24.2764 -24.2764 -24.2476 -24.2476 -8.3515 -8.3515 -7.5545 -7.5545
-7.5545 -7.5545 -7.1401 -7.1401 -7.0788 -7.0788 -6.9592 -6.9592
-6.6823 -6.6823 -6.6823 -6.6823 -6.0214 -6.0214 -6.0214 -6.0214
-5.8568 -5.8568 -5.8568 -5.8568 2.4098 2.4098 2.4098 2.4098
3.2248 3.2248 3.2248 3.2248 3.4693 3.4693 3.6527 3.6527
5.2187 5.2187 5.2187 5.2187 5.3728 5.3728 5.9847 5.9847
6.5226 6.5226 6.5226 6.5226 6.8061 6.8061 6.8061 6.8061
8.0412 8.0412 8.0412 8.0412 8.0570 8.0570 8.3745 8.3745
8.5064 8.5064 8.5064 8.5064 9.1472 9.1472 9.1656 9.1656
9.1656 9.1656 12.8069 12.8069 12.8069 12.8069 13.2108 13.2108
13.5965 13.5965 14.2610 14.2610 14.2610 14.2610 15.2831 15.2832
15.3498 15.3498
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 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 6567 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5677 -26.5677 -26.5674 -26.5674
-24.2731 -24.2731 -24.2501 -24.2501 -8.3561 -8.3561 -7.5943 -7.5943
-7.5729 -7.5729 -7.2641 -7.2641 -7.1436 -7.1436 -6.9389 -6.9389
-6.7377 -6.7377 -6.6194 -6.6194 -5.9491 -5.9491 -5.8680 -5.8680
-5.8343 -5.8343 -5.8020 -5.8020 2.5396 2.5396 2.5602 2.5602
3.2523 3.2523 3.2711 3.2711 3.4977 3.4977 3.9397 3.9397
5.0210 5.0210 5.1421 5.1421 5.2483 5.2483 5.5333 5.5333
5.6418 5.6418 6.1684 6.1684 7.1910 7.1910 7.3304 7.3304
7.8953 7.8953 7.9106 7.9106 7.9657 7.9657 8.1181 8.1181
8.7011 8.7011 8.7889 8.7889 8.9835 8.9835 9.0343 9.0343
9.0711 9.0711 12.7905 12.7905 12.8829 12.8829 13.2484 13.2484
14.2008 14.2008 14.6651 14.6651 14.6746 14.6746 15.5462 15.5472
15.6356 15.6410
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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
k = 0.0000 0.0000 0.4899 ( 6568 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5682 -26.5682 -26.5674 -26.5674
-24.2653 -24.2653 -24.2567 -24.2567 -8.3473 -8.3473 -7.6493 -7.6493
-7.6024 -7.6024 -7.4801 -7.4801 -7.2353 -7.2353 -6.8749 -6.8749
-6.8073 -6.8073 -6.5083 -6.5083 -5.8754 -5.8754 -5.7748 -5.7748
-5.7299 -5.7299 -5.6633 -5.6633 2.7850 2.7850 2.8587 2.8587
3.3868 3.3868 3.4238 3.4238 3.5693 3.5693 4.4151 4.4151
4.6176 4.6176 4.6991 4.6991 5.0075 5.0075 5.0592 5.0592
5.1542 5.1542 5.7156 5.7156 7.2162 7.2162 7.4151 7.4151
7.5513 7.5513 7.7356 7.7356 7.7504 7.7504 8.2736 8.2736
8.5996 8.5996 8.6191 8.6191 8.8861 8.8861 9.2228 9.2228
9.4102 9.4102 12.7240 12.7240 12.9360 12.9360 13.2546 13.2546
15.2135 15.2135 15.5980 15.5980 15.6466 15.6466 15.8051 15.8051
16.0876 16.0878
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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 6567 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5677 -26.5677 -26.5674 -26.5674
-24.2731 -24.2731 -24.2501 -24.2501 -8.3561 -8.3561 -7.5943 -7.5943
-7.5729 -7.5729 -7.2641 -7.2641 -7.1436 -7.1436 -6.9389 -6.9389
-6.7377 -6.7377 -6.6194 -6.6194 -5.9491 -5.9491 -5.8680 -5.8680
-5.8343 -5.8343 -5.8020 -5.8020 2.5396 2.5396 2.5602 2.5602
3.2523 3.2523 3.2711 3.2711 3.4977 3.4977 3.9397 3.9397
5.0210 5.0210 5.1421 5.1421 5.2483 5.2483 5.5333 5.5333
5.6418 5.6418 6.1684 6.1684 7.1910 7.1910 7.3304 7.3304
7.8953 7.8953 7.9106 7.9106 7.9657 7.9657 8.1181 8.1181
8.7011 8.7011 8.7889 8.7889 8.9835 8.9835 9.0343 9.0343
9.0711 9.0711 12.7905 12.7905 12.8829 12.8829 13.2484 13.2484
14.2008 14.2008 14.6651 14.6651 14.6746 14.6746 15.5462 15.5467
15.6329 15.6397
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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 6559 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5677 -26.5677 -26.5674 -26.5674
-24.2723 -24.2723 -24.2506 -24.2506 -8.3788 -8.3788 -7.6246 -7.6246
-7.5471 -7.5471 -7.2818 -7.2818 -7.1610 -7.1610 -6.9289 -6.9289
-6.7950 -6.7950 -6.5738 -6.5738 -5.8934 -5.8934 -5.8454 -5.8454
-5.8388 -5.8388 -5.7714 -5.7714 2.4073 2.4073 2.6369 2.6369
3.2001 3.2001 3.2921 3.2921 3.5044 3.5044 4.1355 4.1355
4.7569 4.7569 5.1063 5.1063 5.1646 5.1646 5.2568 5.2568
6.2333 6.2333 6.5981 6.5981 6.8062 6.8062 7.1624 7.1624
7.8164 7.8164 7.9911 7.9911 8.0138 8.0138 8.2617 8.2617
8.3420 8.3420 8.7505 8.7505 8.8987 8.8987 8.9294 8.9294
9.1357 9.1357 12.7581 12.7581 13.0009 13.0009 13.3590 13.3590
14.3336 14.3336 14.7548 14.7548 14.7633 14.7633 15.2920 15.2920
15.9067 15.9067
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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 6583 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5681 -26.5681 -26.5675 -26.5675
-24.2669 -24.2669 -24.2550 -24.2550 -8.3940 -8.3940 -7.7356 -7.7356
-7.5826 -7.5826 -7.3431 -7.3431 -7.2363 -7.2363 -6.9863 -6.9863
-6.7132 -6.7132 -6.5236 -6.5236 -5.8245 -5.8245 -5.7890 -5.7890
-5.7058 -5.7058 -5.6702 -5.6702 2.5439 2.5439 2.7416 2.7416
3.2267 3.2267 3.3634 3.3634 3.5475 3.5475 3.9486 3.9486
4.8082 4.8082 5.0122 5.0122 5.1058 5.1058 5.3025 5.3025
5.6219 5.6219 6.2218 6.2218 7.1129 7.1129 7.2824 7.2824
7.6185 7.6185 7.6624 7.6624 7.8761 7.8761 8.0128 8.0128
8.5225 8.5225 8.6426 8.6426 8.8187 8.8187 8.9981 8.9981
9.0398 9.0398 12.7504 12.7504 13.1004 13.1004 13.4502 13.4502
14.8691 14.8691 15.4046 15.4047 15.4498 15.4498 15.8260 15.8260
16.3682 16.3683
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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 6591 PWs) bands (ev):
-64.7726 -64.7726 -36.2181 -36.2181 -26.5682 -26.5682 -26.5676 -26.5676
-24.2617 -24.2617 -24.2597 -24.2597 -8.3674 -8.3674 -7.8202 -7.8202
-7.6355 -7.6355 -7.3218 -7.3218 -7.2251 -7.2251 -7.0397 -7.0397
-6.6568 -6.6568 -6.5235 -6.5235 -5.8018 -5.8018 -5.7648 -5.7648
-5.6704 -5.6704 -5.6333 -5.6333 2.6397 2.6397 2.8214 2.8214
3.3147 3.3147 3.3981 3.3981 3.5665 3.5665 4.1594 4.1594
4.6087 4.6087 4.7506 4.7506 4.9630 4.9630 5.1127 5.1127
5.5286 5.5286 6.2637 6.2637 7.1657 7.1657 7.3244 7.3244
7.4619 7.4619 7.6497 7.6497 7.7176 7.7176 8.0294 8.0294
8.5232 8.5232 8.6719 8.6719 8.7868 8.7868 8.8160 8.8160
9.2932 9.2932 12.8022 12.8022 13.0489 13.0489 13.4142 13.4142
15.1456 15.1456 16.0216 16.0216 16.1224 16.1224 16.1858 16.1860
16.2657 16.2659
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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 6569 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5679 -26.5679 -26.5675 -26.5675
-24.2687 -24.2687 -24.2536 -24.2536 -8.3653 -8.3653 -7.6737 -7.6737
-7.6301 -7.6301 -7.2919 -7.2919 -7.2137 -7.2137 -6.9944 -6.9944
-6.6759 -6.6759 -6.5951 -6.5951 -5.8527 -5.8527 -5.8112 -5.8112
-5.7335 -5.7335 -5.7323 -5.7323 2.5061 2.5061 2.8217 2.8217
3.2447 3.2447 3.4032 3.4032 3.5364 3.5364 4.4271 4.4271
4.6318 4.6318 4.8516 4.8516 5.0263 5.0263 5.1401 5.1401
5.2695 5.2695 6.5441 6.5441 7.0270 7.0270 7.4472 7.4472
7.6718 7.6718 7.9408 7.9408 8.0644 8.0644 8.0838 8.0838
8.1274 8.1274 8.6869 8.6869 8.8438 8.8438 8.9611 8.9611
9.3364 9.3364 12.8294 12.8294 12.9501 12.9501 13.3233 13.3233
14.8703 14.8703 15.2392 15.2392 15.2599 15.2599 15.7481 15.7481
15.9380 15.9380
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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 6568 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5682 -26.5682 -26.5674 -26.5674
-24.2653 -24.2653 -24.2567 -24.2567 -8.3473 -8.3473 -7.6493 -7.6493
-7.6024 -7.6024 -7.4801 -7.4801 -7.2353 -7.2353 -6.8749 -6.8749
-6.8073 -6.8073 -6.5083 -6.5083 -5.8754 -5.8754 -5.7748 -5.7748
-5.7299 -5.7299 -5.6633 -5.6633 2.7850 2.7850 2.8587 2.8587
3.3868 3.3868 3.4238 3.4238 3.5693 3.5693 4.4151 4.4151
4.6176 4.6176 4.6991 4.6991 5.0075 5.0075 5.0592 5.0592
5.1542 5.1542 5.7156 5.7156 7.2162 7.2162 7.4151 7.4151
7.5513 7.5513 7.7356 7.7356 7.7504 7.7504 8.2736 8.2736
8.5996 8.5996 8.6191 8.6191 8.8861 8.8861 9.2228 9.2228
9.4102 9.4102 12.7240 12.7240 12.9360 12.9360 13.2546 13.2546
15.2135 15.2135 15.5980 15.5980 15.6466 15.6466 15.8051 15.8051
16.0879 16.0882
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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 6583 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5681 -26.5681 -26.5675 -26.5675
-24.2669 -24.2669 -24.2550 -24.2550 -8.3940 -8.3940 -7.7356 -7.7356
-7.5826 -7.5826 -7.3431 -7.3431 -7.2363 -7.2363 -6.9863 -6.9863
-6.7132 -6.7132 -6.5236 -6.5236 -5.8245 -5.8245 -5.7890 -5.7890
-5.7058 -5.7058 -5.6702 -5.6702 2.5439 2.5439 2.7416 2.7416
3.2267 3.2267 3.3634 3.3634 3.5475 3.5475 3.9486 3.9486
4.8082 4.8082 5.0122 5.0122 5.1058 5.1058 5.3025 5.3025
5.6219 5.6219 6.2218 6.2218 7.1129 7.1129 7.2824 7.2824
7.6185 7.6185 7.6624 7.6624 7.8761 7.8761 8.0128 8.0128
8.5225 8.5225 8.6426 8.6426 8.8187 8.8187 8.9981 8.9981
9.0398 9.0398 12.7504 12.7504 13.1004 13.1004 13.4502 13.4502
14.8691 14.8691 15.4047 15.4047 15.4498 15.4498 15.8260 15.8260
16.3679 16.3680
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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 6582 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5683 -26.5683 -26.5675 -26.5675
-24.2657 -24.2657 -24.2556 -24.2556 -8.4708 -8.4708 -7.7531 -7.7531
-7.5351 -7.5351 -7.4426 -7.4426 -7.2824 -7.2824 -6.8733 -6.8733
-6.7976 -6.7976 -6.4399 -6.4399 -5.8371 -5.8371 -5.6992 -5.6992
-5.6476 -5.6476 -5.6076 -5.6076 2.4013 2.4013 2.5541 2.5541
3.1265 3.1265 3.3311 3.3311 3.4573 3.4573 3.5502 3.5502
4.9603 4.9603 5.1274 5.1274 5.2229 5.2229 6.1020 6.1020
6.3056 6.3056 6.6012 6.6012 6.8071 6.8071 6.8802 6.8802
7.4871 7.4871 7.6489 7.6489 7.6559 7.6559 8.0963 8.0963
8.2529 8.2529 8.2770 8.2770 8.6005 8.6005 8.6483 8.6483
9.0972 9.0972 12.6339 12.6339 13.3863 13.3863 13.7736 13.7736
14.3340 14.3340 15.5066 15.5066 15.5891 15.5891 16.3010 16.3010
16.5070 16.5070
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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 6587 PWs) bands (ev):
-64.7726 -64.7726 -36.2181 -36.2181 -26.5683 -26.5683 -26.5677 -26.5677
-24.2630 -24.2630 -24.2580 -24.2580 -8.4421 -8.4421 -7.8621 -7.8621
-7.5954 -7.5954 -7.3373 -7.3373 -7.2573 -7.2573 -7.0175 -7.0175
-6.6636 -6.6636 -6.4586 -6.4586 -5.8037 -5.8037 -5.7022 -5.7022
-5.6303 -5.6303 -5.5899 -5.5899 2.4975 2.4975 2.5419 2.5419
3.1944 3.1944 3.3092 3.3092 3.5502 3.5502 3.5729 3.5729
4.8555 4.8555 5.0302 5.0302 5.1698 5.1698 5.5934 5.5934
6.1683 6.1683 6.9197 6.9197 7.1195 7.1195 7.2483 7.2483
7.2917 7.2917 7.5510 7.5510 7.6208 7.6208 7.6740 7.6740
8.1032 8.1032 8.5846 8.5846 8.6283 8.6283 8.6635 8.6635
8.9819 8.9819 12.6938 12.6938 13.3415 13.3415 13.7194 13.7194
14.4985 14.4985 15.9351 15.9352 15.9583 15.9583 16.4571 16.4572
16.6125 16.6134
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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 6591 PWs) bands (ev):
-64.7726 -64.7726 -36.2181 -36.2181 -26.5682 -26.5682 -26.5676 -26.5676
-24.2617 -24.2617 -24.2597 -24.2597 -8.3674 -8.3674 -7.8202 -7.8202
-7.6355 -7.6355 -7.3218 -7.3218 -7.2251 -7.2251 -7.0397 -7.0397
-6.6568 -6.6568 -6.5235 -6.5235 -5.8018 -5.8018 -5.7648 -5.7648
-5.6704 -5.6704 -5.6333 -5.6333 2.6397 2.6397 2.8214 2.8214
3.3147 3.3147 3.3981 3.3981 3.5665 3.5665 4.1594 4.1594
4.6087 4.6087 4.7506 4.7506 4.9630 4.9630 5.1127 5.1127
5.5286 5.5286 6.2637 6.2637 7.1657 7.1657 7.3244 7.3244
7.4619 7.4619 7.6497 7.6497 7.7176 7.7176 8.0294 8.0294
8.5232 8.5232 8.6719 8.6719 8.7868 8.7868 8.8160 8.8160
9.2932 9.2932 12.8022 12.8022 13.0489 13.0489 13.4142 13.4142
15.1456 15.1456 16.0216 16.0216 16.1224 16.1224 16.1858 16.1858
16.2657 16.2659
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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 6583 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5681 -26.5681 -26.5675 -26.5675
-24.2669 -24.2669 -24.2550 -24.2550 -8.3940 -8.3940 -7.7356 -7.7356
-7.5826 -7.5826 -7.3431 -7.3431 -7.2363 -7.2363 -6.9863 -6.9863
-6.7132 -6.7132 -6.5236 -6.5236 -5.8245 -5.8245 -5.7890 -5.7890
-5.7058 -5.7058 -5.6702 -5.6702 2.5439 2.5439 2.7416 2.7416
3.2267 3.2267 3.3634 3.3634 3.5475 3.5475 3.9486 3.9486
4.8082 4.8082 5.0122 5.0122 5.1058 5.1058 5.3025 5.3025
5.6219 5.6219 6.2218 6.2218 7.1129 7.1129 7.2824 7.2824
7.6185 7.6185 7.6624 7.6624 7.8761 7.8761 8.0128 8.0128
8.5225 8.5225 8.6426 8.6426 8.8187 8.8187 8.9981 8.9981
9.0398 9.0398 12.7504 12.7504 13.1004 13.1004 13.4502 13.4502
14.8690 14.8691 15.4047 15.4047 15.4498 15.4498 15.8259 15.8260
16.3679 16.3685
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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 6569 PWs) bands (ev):
-64.7726 -64.7726 -36.2180 -36.2180 -26.5679 -26.5679 -26.5675 -26.5675
-24.2687 -24.2687 -24.2536 -24.2536 -8.3653 -8.3653 -7.6737 -7.6737
-7.6301 -7.6301 -7.2919 -7.2919 -7.2137 -7.2137 -6.9944 -6.9944
-6.6759 -6.6759 -6.5951 -6.5951 -5.8527 -5.8527 -5.8112 -5.8112
-5.7335 -5.7335 -5.7323 -5.7323 2.5061 2.5061 2.8217 2.8217
3.2447 3.2447 3.4032 3.4032 3.5364 3.5364 4.4271 4.4271
4.6318 4.6318 4.8516 4.8516 5.0263 5.0263 5.1401 5.1401
5.2695 5.2695 6.5441 6.5441 7.0270 7.0270 7.4472 7.4472
7.6718 7.6718 7.9408 7.9408 8.0644 8.0644 8.0838 8.0838
8.1274 8.1274 8.6869 8.6869 8.8438 8.8438 8.9611 8.9611
9.3364 9.3364 12.8294 12.8294 12.9501 12.9501 13.3233 13.3233
14.8703 14.8703 15.2392 15.2392 15.2599 15.2599 15.7482 15.7482
15.9380 15.9384
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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 6607 PWs) bands (ev):
-64.7726 -64.7726 -36.2181 -36.2181 -26.5682 -26.5682 -26.5677 -26.5677
-24.2628 -24.2628 -24.2584 -24.2584 -8.4038 -8.4038 -7.8942 -7.8942
-7.5856 -7.5856 -7.2867 -7.2867 -7.2304 -7.2304 -7.0902 -7.0902
-6.6203 -6.6203 -6.5061 -6.5061 -5.7758 -5.7758 -5.7448 -5.7448
-5.6533 -5.6533 -5.6077 -5.6077 2.4914 2.4914 2.6835 2.6835
3.2348 3.2348 3.3257 3.3257 3.5554 3.5554 3.9045 3.9045
4.7543 4.7543 4.9024 4.9024 5.0075 5.0075 5.1750 5.1750
6.1920 6.1920 6.6831 6.6831 7.0228 7.0228 7.2971 7.2971
7.4967 7.4967 7.5916 7.5916 7.6990 7.6990 7.9572 7.9572
8.0218 8.0218 8.6024 8.6024 8.6954 8.6954 8.8827 8.8827
8.9163 8.9163 12.8334 12.8334 13.1110 13.1110 13.6472 13.6472
14.7838 14.7838 15.9566 15.9567 16.0707 16.0707 16.4080 16.4080
16.4767 16.4772
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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 6591 PWs) bands (ev):
-64.7726 -64.7726 -36.2181 -36.2181 -26.5682 -26.5682 -26.5676 -26.5676
-24.2617 -24.2617 -24.2597 -24.2597 -8.3674 -8.3674 -7.8202 -7.8202
-7.6355 -7.6355 -7.3218 -7.3218 -7.2251 -7.2251 -7.0397 -7.0397
-6.6568 -6.6568 -6.5235 -6.5235 -5.8018 -5.8018 -5.7648 -5.7648
-5.6704 -5.6704 -5.6333 -5.6333 2.6397 2.6397 2.8214 2.8214
3.3147 3.3147 3.3981 3.3981 3.5665 3.5665 4.1594 4.1594
4.6087 4.6087 4.7506 4.7506 4.9630 4.9630 5.1127 5.1127
5.5286 5.5286 6.2637 6.2637 7.1657 7.1657 7.3244 7.3244
7.4619 7.4619 7.6497 7.6497 7.7176 7.7176 8.0294 8.0294
8.5232 8.5232 8.6719 8.6719 8.7868 8.7868 8.8160 8.8160
9.2932 9.2932 12.8022 12.8022 13.0489 13.0489 13.4142 13.4142
15.1456 15.1456 16.0216 16.0216 16.1224 16.1224 16.1858 16.1858
16.2657 16.2658
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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 6607 PWs) bands (ev):
-64.7726 -64.7726 -36.2181 -36.2181 -26.5682 -26.5682 -26.5677 -26.5677
-24.2628 -24.2628 -24.2584 -24.2584 -8.4038 -8.4038 -7.8942 -7.8942
-7.5856 -7.5856 -7.2867 -7.2867 -7.2304 -7.2304 -7.0902 -7.0902
-6.6203 -6.6203 -6.5061 -6.5061 -5.7758 -5.7758 -5.7448 -5.7448
-5.6533 -5.6533 -5.6077 -5.6077 2.4914 2.4914 2.6835 2.6835
3.2348 3.2348 3.3257 3.3257 3.5554 3.5554 3.9045 3.9045
4.7543 4.7543 4.9024 4.9024 5.0075 5.0075 5.1750 5.1750
6.1920 6.1920 6.6831 6.6831 7.0228 7.0228 7.2971 7.2971
7.4967 7.4967 7.5916 7.5916 7.6990 7.6990 7.9572 7.9572
8.0218 8.0218 8.6024 8.6024 8.6954 8.6954 8.8827 8.8827
8.9163 8.9163 12.8334 12.8334 13.1110 13.1110 13.6472 13.6472
14.7838 14.7838 15.9566 15.9566 16.0706 16.0707 16.4080 16.4080
16.4768 16.4769
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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 6587 PWs) bands (ev):
-64.7726 -64.7726 -36.2181 -36.2181 -26.5683 -26.5683 -26.5677 -26.5677
-24.2630 -24.2630 -24.2580 -24.2580 -8.4421 -8.4421 -7.8621 -7.8621
-7.5954 -7.5954 -7.3373 -7.3373 -7.2573 -7.2573 -7.0175 -7.0175
-6.6636 -6.6636 -6.4586 -6.4586 -5.8037 -5.8037 -5.7022 -5.7022
-5.6303 -5.6303 -5.5899 -5.5899 2.4975 2.4975 2.5419 2.5419
3.1944 3.1944 3.3092 3.3092 3.5502 3.5502 3.5729 3.5729
4.8555 4.8555 5.0302 5.0302 5.1698 5.1698 5.5934 5.5934
6.1683 6.1683 6.9197 6.9197 7.1195 7.1195 7.2483 7.2483
7.2917 7.2917 7.5510 7.5510 7.6208 7.6208 7.6740 7.6740
8.1032 8.1032 8.5846 8.5846 8.6283 8.6283 8.6635 8.6635
8.9819 8.9819 12.6938 12.6938 13.3415 13.3415 13.7194 13.7194
14.4985 14.4985 15.9351 15.9352 15.9583 15.9583 16.4571 16.4571
16.6125 16.6132
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 0.0000 0.0000 0.0000 0.0000 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 11.5505 ev
! total energy = -594.35253422 Ry
Harris-Foulkes estimate = -594.35253423 Ry
estimated scf accuracy < 5.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -158.77421014 Ry
hartree contribution = 130.51359590 Ry
xc contribution = -145.13040814 Ry
ewald contribution = -420.96151185 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 12 iterations
Writing output data file Sr2CdWO6.save
init_run : 3.06s CPU 3.34s WALL ( 1 calls)
electrons : 95.58s CPU 101.38s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.19s CPU 2.24s WALL ( 1 calls)
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 78.94s CPU 80.23s WALL ( 12 calls)
sum_band : 13.45s CPU 15.50s WALL ( 12 calls)
v_of_rho : 0.22s CPU 0.22s WALL ( 13 calls)
v_h : 0.02s CPU 0.02s WALL ( 13 calls)
v_xc : 0.21s CPU 0.20s WALL ( 13 calls)
newd : 2.92s CPU 5.40s WALL ( 13 calls)
mix_rho : 0.12s CPU 0.12s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.23s CPU 0.23s WALL ( 475 calls)
cegterg : 76.79s CPU 77.44s WALL ( 228 calls)
Called by sum_band:
sum_band:bec : 1.26s CPU 1.24s WALL ( 228 calls)
addusdens : 2.33s CPU 4.27s WALL ( 12 calls)
Called by *egterg:
h_psi : 47.28s CPU 47.76s WALL ( 1214 calls)
s_psi : 2.90s CPU 2.90s WALL ( 1214 calls)
g_psi : 0.08s CPU 0.09s WALL ( 967 calls)
cdiaghg : 19.96s CPU 20.16s WALL ( 1195 calls)
cegterg:over : 2.88s CPU 2.95s WALL ( 967 calls)
cegterg:upda : 2.61s CPU 2.65s WALL ( 967 calls)
cegterg:last : 0.80s CPU 0.79s WALL ( 228 calls)
cdiaghg:chol : 1.15s CPU 1.21s WALL ( 1195 calls)
cdiaghg:inve : 0.81s CPU 0.88s WALL ( 1195 calls)
cdiaghg:para : 1.63s CPU 1.61s WALL ( 2390 calls)
Called by h_psi:
h_psi:vloc : 40.78s CPU 41.19s WALL ( 1214 calls)
h_psi:vnl : 6.32s CPU 6.37s WALL ( 1214 calls)
add_vuspsi : 3.18s CPU 3.28s WALL ( 1214 calls)
General routines
calbec : 4.16s CPU 4.15s WALL ( 1442 calls)
fft : 0.52s CPU 0.56s WALL ( 387 calls)
ffts : 0.03s CPU 0.03s WALL ( 100 calls)
fftw : 43.02s CPU 43.35s WALL ( 297188 calls)
interpolate : 0.15s CPU 0.15s WALL ( 100 calls)
Parallel routines
fft_scatter : 13.84s CPU 14.06s WALL ( 297675 calls)
PWSCF : 1m43.70s CPU 1m51.61s WALL
This run was terminated on: 16:54:27 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=