Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:42:35
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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 20 12 3 1682 738 116
Max 21 13 5 1701 760 138
Sum 745 433 127 60915 26975 4463
bravais-lattice index = 14
lattice parameter (alat) = 5.7353 a.u.
unit-cell volume = 616.3283 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 3
number of electrons = 62.00
number of Kohn-Sham states= 74
kinetic-energy cutoff = 47.0000 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)= 5.735318 celldm(2)= 1.000000 celldm(3)= 3.772323
celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 3.772323 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 0.265089 )
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 Fe read from file:
/users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1f786298b0c3f78d6037ec413201e537
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1191 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 Cu read from file:
/users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: bfb9b73be46f5385f72b338ff57911ad
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1199 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)
Fe 8.00 55.84500 Fe( 1.00)
Cu 11.00 63.54600 Cu( 1.00)
12 Sym. Ops., with inversion, found
(note: 12 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
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 )
( 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 = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 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) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 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) = ( -1 -1 0 )
( 0 1 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) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -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 )
( 0 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) = ( 0 -1 0 )
( 1 1 0 )
( 0 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) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -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) = ( 1 1 0 )
( 0 -1 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) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 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= 31 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152
k( 2) = ( 0.0000000 0.0000000 0.0883629), wk = 0.0082305
k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914
k( 4) = ( 0.0000000 0.1283001 0.0883629), wk = 0.0246914
k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914
k( 6) = ( 0.0000000 0.2566001 0.0883629), wk = 0.0246914
k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914
k( 8) = ( 0.0000000 0.3849002 0.0883629), wk = 0.0246914
k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914
k( 10) = ( 0.0000000 0.5132002 0.0883629), wk = 0.0246914
k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914
k( 12) = ( 0.1111111 0.1924501 0.0883629), wk = 0.0493827
k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827
k( 14) = ( 0.1111111 0.3207501 0.0883629), wk = 0.0493827
k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827
k( 16) = ( 0.1111111 0.4490502 0.0883629), wk = 0.0493827
k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914
k( 18) = ( 0.1111111 0.5773503 0.0883629), wk = 0.0493827
k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914
k( 20) = ( 0.2222222 0.3849002 0.0883629), wk = 0.0493827
k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827
k( 22) = ( 0.2222222 0.5132002 0.0883629), wk = 0.0493827
k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305
k( 24) = ( 0.3333333 0.5773503 0.0883629), wk = 0.0164609
k( 25) = ( 0.0000000 0.1283001 -0.0883629), wk = 0.0246914
k( 26) = ( 0.0000000 0.2566001 -0.0883629), wk = 0.0246914
k( 27) = ( 0.0000000 0.3849002 -0.0883629), wk = 0.0246914
k( 28) = ( 0.0000000 0.5132002 -0.0883629), wk = 0.0246914
k( 29) = ( -0.1111111 0.3207501 -0.0883629), wk = 0.0493827
k( 30) = ( -0.1111111 0.4490502 -0.0883629), wk = 0.0493827
k( 31) = ( -0.2222222 0.5132002 -0.0883629), wk = 0.0493827
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305
k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914
k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914
k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914
k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914
k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914
k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914
k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914
k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914
k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914
k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827
k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827
k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827
k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827
k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827
k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914
k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827
k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914
k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827
k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827
k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827
k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305
k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609
k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914
k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914
k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914
k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914
k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827
k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827
k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827
Dense grid: 60915 G-vectors FFT dimensions: ( 36, 36, 125)
Smooth grid: 26975 G-vectors FFT dimensions: ( 25, 25, 96)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.24 Mb ( 214, 74)
NL pseudopotentials 0.31 Mb ( 107, 192)
Each V/rho on FFT grid 0.08 Mb ( 5184)
Each G-vector array 0.01 Mb ( 1686)
G-vector shells 0.01 Mb ( 830)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.97 Mb ( 214, 296)
Each subspace H/S matrix 0.08 Mb ( 74, 74)
Each <psi_i|beta_j> matrix 0.43 Mb ( 192, 2, 74)
Arrays for rho mixing 0.63 Mb ( 5184, 8)
Initial potential from superposition of free atoms
starting charge 61.99846, renormalised to 62.00000
Starting wfc are 104 randomized atomic wfcs
total cpu time spent up to now is 4.6 secs
per-process dynamical memory: 39.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 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 8.1 secs
total energy = -495.95561577 Ry
Harris-Foulkes estimate = -497.73623959 Ry
estimated scf accuracy < 2.27847857 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.67E-03, avg # of iterations = 3.9
total cpu time spent up to now is 15.4 secs
total energy = -495.44982893 Ry
Harris-Foulkes estimate = -500.02655532 Ry
estimated scf accuracy < 13.50663337 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.67E-03, avg # of iterations = 3.7
total cpu time spent up to now is 21.5 secs
total energy = -497.42933121 Ry
Harris-Foulkes estimate = -497.51623485 Ry
estimated scf accuracy < 2.26846407 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.66E-03, avg # of iterations = 1.0
total cpu time spent up to now is 24.9 secs
total energy = -497.42719562 Ry
Harris-Foulkes estimate = -497.56584284 Ry
estimated scf accuracy < 3.84444000 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.66E-03, avg # of iterations = 1.0
total cpu time spent up to now is 28.2 secs
total energy = -497.46143445 Ry
Harris-Foulkes estimate = -497.47040433 Ry
estimated scf accuracy < 0.03389267 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.47E-05, avg # of iterations = 2.2
total cpu time spent up to now is 31.9 secs
total energy = -497.45909878 Ry
Harris-Foulkes estimate = -497.47125263 Ry
estimated scf accuracy < 0.08745806 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.47E-05, avg # of iterations = 2.9
total cpu time spent up to now is 36.0 secs
total energy = -497.46241007 Ry
Harris-Foulkes estimate = -497.46775194 Ry
estimated scf accuracy < 0.50868397 Ry
iteration # 8 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.47E-05, avg # of iterations = 1.0
total cpu time spent up to now is 39.3 secs
total energy = -497.46487996 Ry
Harris-Foulkes estimate = -497.46697756 Ry
estimated scf accuracy < 0.24205625 Ry
iteration # 9 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.47E-05, avg # of iterations = 1.0
total cpu time spent up to now is 42.6 secs
total energy = -497.46560713 Ry
Harris-Foulkes estimate = -497.46616236 Ry
estimated scf accuracy < 0.01950216 Ry
iteration # 10 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.15E-05, avg # of iterations = 1.0
total cpu time spent up to now is 45.8 secs
total energy = -497.46577026 Ry
Harris-Foulkes estimate = -497.46616448 Ry
estimated scf accuracy < 0.06373310 Ry
iteration # 11 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.15E-05, avg # of iterations = 1.0
total cpu time spent up to now is 49.1 secs
total energy = -497.46600592 Ry
Harris-Foulkes estimate = -497.46603752 Ry
estimated scf accuracy < 0.00336625 Ry
iteration # 12 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.43E-06, avg # of iterations = 1.3
total cpu time spent up to now is 52.5 secs
total energy = -497.46601325 Ry
Harris-Foulkes estimate = -497.46603003 Ry
estimated scf accuracy < 0.00099361 Ry
iteration # 13 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.60E-06, avg # of iterations = 1.4
total cpu time spent up to now is 55.9 secs
total energy = -497.46601889 Ry
Harris-Foulkes estimate = -497.46604637 Ry
estimated scf accuracy < 0.00577266 Ry
iteration # 14 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.60E-06, avg # of iterations = 1.0
total cpu time spent up to now is 59.2 secs
total energy = -497.46603545 Ry
Harris-Foulkes estimate = -497.46603565 Ry
estimated scf accuracy < 0.00000894 Ry
iteration # 15 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-08, avg # of iterations = 3.9
total cpu time spent up to now is 64.8 secs
total energy = -497.46603865 Ry
Harris-Foulkes estimate = -497.46603867 Ry
estimated scf accuracy < 0.00000101 Ry
iteration # 16 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.63E-09, avg # of iterations = 1.1
total cpu time spent up to now is 68.1 secs
total energy = -497.46603867 Ry
Harris-Foulkes estimate = -497.46603867 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 17 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.41E-10, avg # of iterations = 2.2
total cpu time spent up to now is 71.8 secs
total energy = -497.46603867 Ry
Harris-Foulkes estimate = -497.46603867 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 18 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.86E-11, avg # of iterations = 1.4
total cpu time spent up to now is 75.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev):
-11.6308 -11.6308 -11.4821 -11.4821 -10.5478 -10.5478 -10.3370 -10.3370
0.5185 0.5185 1.7020 1.7020 2.6800 2.6800 3.0606 3.0606
3.0641 3.0641 3.2314 3.2314 3.2354 3.2354 4.3753 4.3753
4.4321 4.4321 4.5231 4.5231 4.7670 4.7670 4.8114 4.8114
5.5510 5.5510 5.5845 5.5845 5.8601 5.8601 5.8894 5.8894
6.1080 6.1080 6.1145 6.1145 6.2039 6.2039 6.3219 6.3219
7.0375 7.0375 7.1335 7.1335 7.4277 7.4277 7.4298 7.4298
7.4332 7.4332 7.4468 7.4468 7.7805 7.7805 8.1246 8.1246
9.9813 9.9813 10.0119 10.0119 10.2031 10.2031 10.2050 10.2050
10.2580 10.2580
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 0.2295 0.2295
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 0.0884 ( 3359 PWs) bands (ev):
-11.5982 -11.5982 -11.5247 -11.5247 -10.4899 -10.4899 -10.3853 -10.3853
0.7103 0.7103 1.2279 1.2279 3.0985 3.0985 3.1007 3.1007
3.1835 3.1835 3.1849 3.1849 3.2816 3.2816 4.1015 4.1015
4.4185 4.4185 4.4273 4.4273 4.9134 4.9134 4.9585 4.9585
5.2699 5.2699 5.3106 5.3106 5.8793 5.8793 5.8871 5.8871
6.1097 6.1097 6.1128 6.1128 6.4973 6.4973 6.5921 6.5921
6.8774 6.8774 6.9686 6.9686 7.4316 7.4316 7.4326 7.4326
7.4415 7.4415 7.4464 7.4464 7.9192 7.9192 8.0819 8.0819
10.0414 10.0414 10.0699 10.0699 10.1519 10.1519 10.1759 10.1759
10.4470 10.4470
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 0.8731 0.8731
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1283-0.0000 ( 3361 PWs) bands (ev):
-11.5359 -11.5359 -11.3866 -11.3866 -10.5335 -10.5335 -10.3273 -10.3273
0.6529 0.6529 1.8257 1.8257 2.2664 2.2664 2.7853 2.7853
3.1087 3.1087 3.2896 3.2896 3.6495 3.6495 4.2846 4.2846
4.3677 4.3677 4.6192 4.6192 4.6924 4.6924 4.7440 4.7440
5.2587 5.2587 5.3397 5.3397 5.8810 5.8810 5.8903 5.8903
6.1369 6.1369 6.1410 6.1410 6.2131 6.2131 6.3256 6.3256
6.7864 6.7864 6.9057 6.9057 7.5108 7.5108 7.5902 7.5902
7.6052 7.6052 7.6948 7.6948 7.8210 7.8210 8.1722 8.1722
9.6461 9.6461 9.9449 9.9449 9.9709 9.9709 10.1622 10.1622
10.4475 10.4475
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 0.0090 0.0090
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1283 0.0884 ( 3357 PWs) bands (ev):
-11.5034 -11.5034 -11.4297 -11.4297 -10.4763 -10.4763 -10.3742 -10.3742
0.8340 0.8340 1.3258 1.3258 2.6280 2.6280 2.7747 2.7747
3.1474 3.1474 3.2366 3.2366 3.8503 3.8503 4.2658 4.2658
4.3468 4.3468 4.4473 4.4473 4.7726 4.7726 4.8353 4.8353
5.0899 5.0899 5.1432 5.1432 5.8839 5.8839 5.8886 5.8886
6.1360 6.1360 6.1362 6.1362 6.3973 6.3973 6.5089 6.5089
6.6718 6.6718 6.7911 6.7911 7.5294 7.5294 7.5692 7.5692
7.6220 7.6220 7.6694 7.6694 7.9395 7.9395 8.1077 8.1077
9.7284 9.7284 9.8851 9.8851 10.0039 10.0039 10.1123 10.1123
10.6786 10.6786
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 0.5092 0.5092
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2566-0.0000 ( 3355 PWs) bands (ev):
-11.2825 -11.2825 -11.1312 -11.1312 -10.5021 -10.5021 -10.3077 -10.3077
0.9946 0.9946 1.8520 1.8520 2.1176 2.1176 2.3722 2.3722
3.2212 3.2212 3.4300 3.4300 3.5025 3.5025 3.5738 3.5738
3.8552 3.8552 4.3784 4.3784 4.8236 4.8236 4.9196 4.9196
5.2596 5.2596 5.3033 5.3033 5.9347 5.9347 5.9558 5.9558
6.2371 6.2371 6.2595 6.2595 6.2884 6.2884 6.3940 6.3940
6.5141 6.5141 6.7239 6.7239 7.5382 7.5382 7.6399 7.6399
7.8542 7.8542 7.9133 7.9133 7.9952 7.9952 8.2139 8.2139
9.0256 9.0256 9.6008 9.6008 9.8631 9.8631 10.0799 10.0799
10.8104 10.8104
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0004 0.0004
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2566 0.0884 ( 3351 PWs) bands (ev):
-11.2507 -11.2507 -11.1764 -11.1764 -10.4462 -10.4462 -10.3504 -10.3504
1.1377 1.1377 1.5097 1.5097 2.2997 2.2997 2.3702 2.3702
3.2634 3.2634 3.3650 3.3650 3.4823 3.4823 3.5393 3.5393
4.1140 4.1140 4.5102 4.5102 4.5610 4.5610 4.7739 4.7739
5.3210 5.3210 5.3440 5.3440 5.9549 5.9549 5.9611 5.9611
6.2524 6.2524 6.2590 6.2590 6.3306 6.3306 6.4341 6.4341
6.4558 6.4558 6.6387 6.6387 7.5688 7.5688 7.6180 7.6180
7.8786 7.8786 7.9277 7.9277 8.0122 8.0122 8.1339 8.1339
9.1710 9.1710 9.4467 9.4467 9.9214 9.9214 10.0295 10.0295
11.0508 11.0508
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.1312 0.1312
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3849-0.0000 ( 3371 PWs) bands (ev):
-10.9595 -10.9595 -10.8047 -10.8047 -10.4843 -10.4843 -10.3039 -10.3039
1.3191 1.3191 1.6556 1.6556 1.8984 1.8984 2.3250 2.3250
2.7975 2.7975 3.1026 3.1026 3.3317 3.3317 3.5745 3.5745
3.7135 3.7135 4.1134 4.1134 4.4687 4.4687 4.5903 4.5903
5.3914 5.3914 5.4635 5.4635 6.2100 6.2100 6.2987 6.2987
6.3089 6.3089 6.4221 6.4221 6.4815 6.4815 6.5340 6.5340
6.6766 6.6766 6.7946 6.7946 7.5251 7.5251 7.5917 7.5917
7.9356 7.9356 8.0037 8.0037 8.0655 8.0655 8.1665 8.1665
8.7638 8.7638 9.5095 9.5095 9.8635 9.8635 10.0835 10.0835
10.9767 10.9767
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 0.9995 0.9995 0.9583 0.9583 0.0135 0.0135
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3849 0.0884 ( 3352 PWs) bands (ev):
-10.9297 -10.9297 -10.8558 -10.8558 -10.4268 -10.4268 -10.3401 -10.3401
1.3805 1.3805 1.5314 1.5314 2.0501 2.0501 2.2608 2.2608
2.7994 2.7994 2.9348 2.9348 3.3760 3.3760 3.4902 3.4902
3.9926 3.9926 4.2479 4.2479 4.3409 4.3409 4.4783 4.4783
5.4194 5.4194 5.4541 5.4541 6.1974 6.1974 6.2471 6.2471
6.3675 6.3675 6.4168 6.4168 6.4818 6.4818 6.5823 6.5823
6.6507 6.6507 6.7490 6.7490 7.5610 7.5610 7.5930 7.5930
7.9496 7.9496 7.9836 7.9836 8.0719 8.0719 8.1182 8.1182
8.9327 8.9327 9.2887 9.2887 9.9217 9.9217 10.0315 10.0315
11.2129 11.2129
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 0.9999 0.9999 0.9351 0.9351 0.3229 0.3229
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.5132-0.0000 ( 3360 PWs) bands (ev):
-10.6857 -10.6857 -10.5258 -10.5258 -10.5241 -10.5241 -10.3554 -10.3554
1.2605 1.2605 1.4704 1.4704 1.7262 1.7262 2.3184 2.3184
2.5606 2.5606 3.3695 3.3695 3.3826 3.3826 3.4605 3.4605
3.6413 3.6413 3.9772 3.9772 4.0360 4.0360 4.4491 4.4491
5.3585 5.3585 5.4064 5.4064 6.1174 6.1174 6.3243 6.3243
6.5006 6.5006 6.5520 6.5520 6.5765 6.5765 6.7265 6.7265
6.7789 6.7789 7.3657 7.3657 7.5171 7.5171 7.7535 7.7535
7.9054 7.9054 7.9174 7.9174 8.0775 8.0775 8.0998 8.0998
9.2617 9.2617 9.5958 9.5958 9.9104 9.9104 10.1358 10.1358
10.9969 10.9969
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9051 0.9051 0.6482 0.6482
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.5132 0.0884 ( 3352 PWs) bands (ev):
-10.6647 -10.6647 -10.6064 -10.6064 -10.4414 -10.4414 -10.3787 -10.3787
1.2837 1.2837 1.3692 1.3692 1.9127 1.9127 2.1871 2.1871
2.6817 2.6817 2.9962 2.9962 3.4232 3.4232 3.5407 3.5407
3.7995 3.7995 3.9956 3.9956 4.1279 4.1279 4.3470 4.3470
5.3728 5.3728 5.3970 5.3970 6.1593 6.1593 6.3261 6.3261
6.4106 6.4106 6.5221 6.5221 6.5707 6.5707 6.6366 6.6366
7.0047 7.0047 7.2378 7.2378 7.6081 7.6081 7.7113 7.7113
7.9082 7.9082 7.9142 7.9142 8.0845 8.0845 8.0958 8.0958
9.3308 9.3308 9.4946 9.4946 9.9691 9.9691 10.0818 10.0818
11.1173 11.1173
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8509 0.8509 0.7131 0.7131
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1111 0.1925-0.0000 ( 3361 PWs) bands (ev):
-11.3617 -11.3617 -11.2111 -11.2111 -10.5104 -10.5104 -10.3125 -10.3125
0.8925 0.8925 1.9499 1.9499 2.0419 2.0419 2.4848 2.4848
3.1571 3.1571 3.3472 3.3472 3.7923 3.7923 3.8592 3.8592
3.8787 3.8787 4.3934 4.3934 4.8609 4.8609 4.9008 4.9008
5.1520 5.1520 5.2701 5.2701 5.8639 5.8639 5.8791 5.8791
6.2234 6.2234 6.2348 6.2348 6.2550 6.2550 6.3679 6.3679
6.6044 6.6044 6.7067 6.7067 7.6626 7.6626 7.6814 7.6814
7.7152 7.7152 7.8721 7.8721 7.9366 7.9366 8.2042 8.2042
9.2841 9.2841 9.7046 9.7046 9.7287 9.7287 10.0321 10.0321
10.8020 10.8020
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 0.0009 0.0009
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1111 0.1925 0.0884 ( 3338 PWs) bands (ev):
-11.3296 -11.3296 -11.2556 -11.2556 -10.4543 -10.4543 -10.3565 -10.3565
1.0498 1.0498 1.4701 1.4701 2.3641 2.3641 2.4739 2.4739
3.1959 3.1959 3.2895 3.2895 3.7723 3.7723 3.8413 3.8413
4.1207 4.1207 4.5183 4.5183 4.5743 4.5743 4.7733 4.7733
5.2056 5.2056 5.3085 5.3085 5.8650 5.8650 5.8699 5.8699
6.2296 6.2296 6.2356 6.2356 6.3349 6.3349 6.4366 6.4366
6.5198 6.5198 6.6288 6.6288 7.6811 7.6811 7.6972 7.6972
7.7347 7.7347 7.8227 7.8227 8.0043 8.0043 8.1342 8.1342
9.3916 9.3916 9.5913 9.5913 9.8204 9.8204 9.9665 9.9665
11.0080 11.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.1284 0.1284
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1111 0.3208-0.0000 ( 3355 PWs) bands (ev):
-11.0739 -11.0739 -10.9206 -10.9206 -10.4837 -10.4837 -10.2984 -10.2984
1.2492 1.2492 1.7218 1.7218 2.1620 2.1620 2.3030 2.3030
3.0514 3.0514 3.0903 3.0903 3.3070 3.3070 3.4977 3.4977
3.8264 3.8264 4.0499 4.0499 4.4734 4.4734 4.6608 4.6608
5.5225 5.5225 5.6225 5.6225 5.9473 5.9473 6.0393 6.0393
6.2691 6.2691 6.3850 6.3850 6.4318 6.4318 6.5177 6.5177
6.5939 6.5939 6.6496 6.6496 7.6314 7.6314 7.6996 7.6996
7.8466 7.8466 8.0207 8.0207 8.0761 8.0761 8.1649 8.1649
8.9359 8.9359 9.5527 9.5527 9.5725 9.5725 9.9386 9.9386
11.1525 11.1525
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 0.9984 0.9984 0.9136 0.9136 0.0152 0.0152
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1111 0.3208 0.0884 ( 3354 PWs) bands (ev):
-11.0430 -11.0430 -10.9688 -10.9688 -10.4276 -10.4276 -10.3373 -10.3373
1.3462 1.3462 1.5732 1.5732 2.2271 2.2271 2.3006 2.3006
3.0024 3.0024 3.0285 3.0285 3.3351 3.3351 3.4377 3.4377
4.0710 4.0710 4.1684 4.1684 4.3854 4.3854 4.4857 4.4857
5.5788 5.5788 5.6197 5.6197 5.9749 5.9749 6.0282 6.0282
6.2793 6.2793 6.3471 6.3471 6.4339 6.4339 6.5273 6.5273
6.5792 6.5792 6.6217 6.6217 7.6618 7.6618 7.6950 7.6950
7.8841 7.8841 7.9774 7.9774 8.0787 8.0787 8.1226 8.1226
9.0746 9.0746 9.3538 9.3538 9.7056 9.7056 9.8660 9.8660
11.3136 11.3136
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 0.9999 0.9999 0.8974 0.8974 0.2577 0.2577
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1111 0.4491-0.0000 ( 3357 PWs) bands (ev):
-10.7790 -10.7790 -10.6216 -10.6216 -10.4876 -10.4876 -10.3145 -10.3145
1.4106 1.4106 1.6979 1.6979 1.7551 1.7551 2.2967 2.2967
2.6213 2.6213 3.2426 3.2426 3.3049 3.3049 3.3397 3.3397
3.7843 3.7843 3.8099 3.8099 4.1911 4.1911 4.2259 4.2259
5.5336 5.5336 5.5545 5.5545 6.1729 6.1729 6.2610 6.2610
6.3386 6.3386 6.4191 6.4191 6.5214 6.5214 6.6570 6.6570
6.7903 6.7903 7.1811 7.1811 7.6305 7.6305 7.7595 7.7595
7.9210 7.9210 7.9682 7.9682 8.0434 8.0434 8.1431 8.1431
9.0452 9.0452 9.5828 9.5828 9.6628 9.6628 9.9850 9.9850
11.2243 11.2243
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.0710 0.0710
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1111 0.4491 0.0884 ( 3364 PWs) bands (ev):
-10.7525 -10.7525 -10.6823 -10.6823 -10.4230 -10.4230 -10.3449 -10.3449
1.4387 1.4387 1.5380 1.5380 1.9888 1.9888 2.2296 2.2296
2.6710 2.6710 2.9211 2.9211 3.3382 3.3382 3.4177 3.4177
3.9077 3.9077 3.9643 3.9643 4.1191 4.1191 4.1668 4.1668
5.5380 5.5380 5.5500 5.5500 6.1734 6.1734 6.2394 6.2394
6.3543 6.3543 6.4076 6.4076 6.4797 6.4797 6.5831 6.5831
6.9513 6.9513 7.1189 7.1189 7.6730 7.6730 7.7413 7.7413
7.9297 7.9297 7.9564 7.9564 8.0564 8.0564 8.1045 8.1045
9.1602 9.1602 9.4132 9.4132 9.7643 9.7643 9.9137 9.9137
11.3688 11.3688
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9781 0.9781 0.5673 0.5673
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1111 0.5774-0.0000 ( 3364 PWs) bands (ev):
-10.5999 -10.5999 -10.5475 -10.5475 -10.4377 -10.4377 -10.3820 -10.3820
1.3397 1.3397 1.5260 1.5260 1.7710 1.7710 2.3225 2.3225
2.5735 2.5735 3.1957 3.1957 3.3659 3.3659 3.3834 3.3834
3.7726 3.7726 3.8288 3.8288 3.9260 3.9260 4.0496 4.0496
5.5074 5.5074 5.5126 5.5126 6.1163 6.1163 6.2887 6.2887
6.4430 6.4430 6.5028 6.5028 6.5565 6.5565 6.6899 6.6899
6.9062 6.9062 7.4236 7.4236 7.5870 7.5870 7.7445 7.7445
7.9195 7.9195 7.9671 7.9671 8.1091 8.1091 8.1174 8.1174
9.4921 9.4921 9.6293 9.6293 9.7421 9.7421 10.0225 10.0225
11.4027 11.4027
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.4834 0.4834 0.3370 0.3370
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1111 0.5774 0.0884 ( 3365 PWs) bands (ev):
-10.5896 -10.5896 -10.5644 -10.5644 -10.4200 -10.4200 -10.3931 -10.3931
1.3574 1.3574 1.4319 1.4319 1.9499 1.9499 2.2096 2.2096
2.6740 2.6740 2.9529 2.9529 3.3869 3.3869 3.4196 3.4196
3.8737 3.8737 3.8804 3.8804 3.9280 3.9280 4.0093 4.0093
5.5060 5.5060 5.5098 5.5098 6.1592 6.1592 6.2829 6.2829
6.4291 6.4291 6.4785 6.4785 6.5186 6.5186 6.6117 6.6117
7.0819 7.0819 7.3026 7.3026 7.6505 7.6505 7.7188 7.7188
7.9234 7.9234 7.9610 7.9610 8.1061 8.1061 8.1262 8.1262
9.5213 9.5213 9.5895 9.5895 9.8134 9.8134 9.9532 9.9532
11.4139 11.4139
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.5374 0.5374 0.2101 0.2101
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2222 0.3849-0.0000 ( 3340 PWs) bands (ev):
-10.8162 -10.8162 -10.6598 -10.6598 -10.4731 -10.4731 -10.2982 -10.2982
1.5176 1.5176 1.7049 1.7049 2.1106 2.1106 2.1870 2.1870
2.6976 2.6976 3.1492 3.1492 3.2001 3.2001 3.4046 3.4046
3.5070 3.5070 3.6586 3.6586 4.1261 4.1261 4.3245 4.3245
5.7857 5.7857 5.7974 5.7974 5.9784 5.9784 6.1241 6.1241
6.2202 6.2202 6.3656 6.3656 6.4339 6.4339 6.6504 6.6504
6.8183 6.8183 7.1277 7.1277 7.7127 7.7127 7.8387 7.8387
7.8816 7.8816 7.9992 7.9992 8.0081 8.0081 8.1793 8.1793
9.2177 9.2177 9.2484 9.2484 9.6564 9.6564 9.7822 9.7822
11.6156 11.6157
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 0.9997 0.9997 0.9994 0.9994 0.0053 0.0053
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2222 0.3849 0.0884 ( 3353 PWs) bands (ev):
-10.7885 -10.7885 -10.7167 -10.7167 -10.4116 -10.4116 -10.3306 -10.3306
1.5487 1.5487 1.6361 1.6361 2.1941 2.1941 2.2346 2.2346
2.6949 2.6949 2.8919 2.8919 3.1971 3.1971 3.3088 3.3088
3.7556 3.7556 3.7605 3.7605 4.1272 4.1272 4.2573 4.2573
5.7907 5.7907 5.7977 5.7977 6.0000 6.0000 6.0750 6.0750
6.2322 6.2322 6.3337 6.3337 6.4478 6.4478 6.5716 6.5716
6.9395 6.9395 7.0772 7.0772 7.7595 7.7595 7.8292 7.8292
7.9186 7.9186 7.9891 7.9891 8.0158 8.0158 8.0970 8.0970
9.2914 9.2914 9.3339 9.3339 9.5958 9.5958 9.6827 9.6827
11.6424 11.6424
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 0.9998 0.9998 0.9989 0.9989 0.6942 0.6942
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2222 0.5132-0.0000 ( 3339 PWs) bands (ev):
-10.6116 -10.6116 -10.4959 -10.4959 -10.4513 -10.4513 -10.3293 -10.3293
1.6220 1.6220 1.7905 1.7905 1.8978 1.8978 2.2825 2.2825
2.5986 2.5986 2.9451 2.9451 3.0618 3.0618 3.3756 3.3756
3.4241 3.4241 3.5726 3.5726 3.9264 3.9264 3.9782 3.9782
5.7751 5.7751 5.7855 5.7855 6.1591 6.1591 6.2052 6.2052
6.2532 6.2532 6.3370 6.3370 6.4352 6.4352 6.7280 6.7280
7.0451 7.0451 7.2390 7.2390 7.6489 7.6489 7.7514 7.7514
7.9735 7.9735 8.0694 8.0694 8.1626 8.1626 8.1659 8.1659
9.3664 9.3664 9.5384 9.5384 9.6701 9.6701 9.8054 9.8054
11.8614 11.8614
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
0.9999 0.9999 0.9453 0.9453 0.0179 0.0179 0.0142 0.0142
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2222 0.5132 0.0884 ( 3349 PWs) bands (ev):
-10.5940 -10.5940 -10.5459 -10.5459 -10.3997 -10.3997 -10.3485 -10.3485
1.6266 1.6266 1.6827 1.6827 2.0785 2.0785 2.2625 2.2625
2.6303 2.6303 2.8477 2.8477 3.0328 3.0328 3.1707 3.1707
3.6042 3.6042 3.6645 3.6645 3.9362 3.9362 3.9531 3.9531
5.7747 5.7747 5.7807 5.7807 6.1501 6.1501 6.1981 6.1981
6.2649 6.2649 6.3326 6.3326 6.4676 6.4676 6.6396 6.6396
7.1302 7.1302 7.2201 7.2201 7.6703 7.6703 7.7244 7.7244
7.9729 7.9729 8.0381 8.0381 8.1531 8.1531 8.1931 8.1931
9.4518 9.4518 9.5764 9.5764 9.6185 9.6185 9.7202 9.7202
11.9538 11.9538
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 0.9942 0.9942 0.0353 0.0353 0.0019 0.0019
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.5774-0.0000 ( 3324 PWs) bands (ev):
-10.5241 -10.5241 -10.5196 -10.5196 -10.3614 -10.3614 -10.3567 -10.3567
1.8271 1.8271 1.8338 1.8338 2.2799 2.2799 2.2806 2.2806
2.4045 2.4045 2.5925 2.5925 2.9767 2.9767 2.9806 2.9806
3.5609 3.5609 3.6366 3.6366 3.6470 3.6470 3.9678 3.9678
5.9232 5.9232 5.9406 5.9406 6.1491 6.1491 6.1711 6.1711
6.1882 6.1882 6.3068 6.3068 6.3468 6.3468 6.7697 6.7697
7.1617 7.1617 7.2010 7.2010 7.6044 7.6044 7.6209 7.6209
8.0498 8.0498 8.1384 8.1384 8.2016 8.2016 8.2494 8.2494
9.4578 9.4578 9.4680 9.4680 9.7086 9.7086 9.7190 9.7190
13.2131 13.2151
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
0.9865 0.9865 0.0974 0.0974 0.0010 0.0010 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.5774 0.0884 ( 3351 PWs) bands (ev):
-10.5241 -10.5241 -10.5196 -10.5196 -10.3614 -10.3614 -10.3567 -10.3567
1.8023 1.8023 1.8084 1.8084 2.3693 2.3693 2.3734 2.3734
2.4433 2.4433 2.5357 2.5357 2.8568 2.8568 2.8653 2.8653
3.6674 3.6674 3.6959 3.6959 3.7039 3.7039 3.8685 3.8685
5.9246 5.9246 5.9336 5.9336 6.1492 6.1492 6.1583 6.1583
6.1715 6.1715 6.2939 6.2939 6.4563 6.4563 6.6907 6.6907
7.1714 7.1714 7.2098 7.2098 7.6098 7.6098 7.6182 7.6182
8.0253 8.0253 8.1057 8.1057 8.2236 8.2236 8.2803 8.2803
9.4752 9.4752 9.4857 9.4857 9.6831 9.6831 9.6940 9.6940
13.2144 13.2144
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
0.9977 0.9977 0.5449 0.5449 0.0002 0.0002 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 0.1283-0.0884 ( 3357 PWs) bands (ev):
-11.5034 -11.5034 -11.4297 -11.4297 -10.4763 -10.4763 -10.3742 -10.3742
0.8340 0.8340 1.3258 1.3258 2.6280 2.6280 2.7747 2.7747
3.1474 3.1474 3.2366 3.2366 3.8504 3.8504 4.2657 4.2657
4.3468 4.3468 4.4473 4.4473 4.7726 4.7726 4.8353 4.8353
5.0899 5.0899 5.1432 5.1432 5.8839 5.8839 5.8886 5.8886
6.1360 6.1360 6.1362 6.1362 6.3973 6.3973 6.5089 6.5089
6.6718 6.6718 6.7911 6.7911 7.5294 7.5294 7.5692 7.5692
7.6220 7.6220 7.6694 7.6694 7.9395 7.9395 8.1077 8.1077
9.7284 9.7284 9.8851 9.8851 10.0039 10.0039 10.1123 10.1123
10.6786 10.6786
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 0.5092 0.5092
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2566-0.0884 ( 3351 PWs) bands (ev):
-11.2507 -11.2507 -11.1764 -11.1764 -10.4462 -10.4462 -10.3504 -10.3504
1.1377 1.1377 1.5097 1.5097 2.2997 2.2997 2.3702 2.3702
3.2634 3.2634 3.3650 3.3650 3.4823 3.4823 3.5393 3.5393
4.1140 4.1140 4.5102 4.5102 4.5610 4.5610 4.7739 4.7739
5.3210 5.3210 5.3440 5.3440 5.9549 5.9549 5.9611 5.9611
6.2524 6.2524 6.2590 6.2590 6.3306 6.3306 6.4341 6.4341
6.4558 6.4558 6.6387 6.6387 7.5688 7.5688 7.6180 7.6180
7.8786 7.8786 7.9277 7.9277 8.0122 8.0122 8.1339 8.1339
9.1710 9.1710 9.4467 9.4467 9.9214 9.9214 10.0295 10.0295
11.0508 11.0508
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.1312 0.1312
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3849-0.0884 ( 3352 PWs) bands (ev):
-10.9297 -10.9297 -10.8558 -10.8558 -10.4268 -10.4268 -10.3401 -10.3401
1.3805 1.3805 1.5314 1.5314 2.0501 2.0501 2.2608 2.2608
2.7993 2.7993 2.9348 2.9348 3.3760 3.3760 3.4902 3.4902
3.9926 3.9926 4.2479 4.2479 4.3409 4.3409 4.4783 4.4783
5.4194 5.4194 5.4541 5.4541 6.1974 6.1974 6.2471 6.2471
6.3675 6.3675 6.4168 6.4168 6.4818 6.4818 6.5823 6.5823
6.6507 6.6507 6.7490 6.7490 7.5610 7.5610 7.5930 7.5930
7.9496 7.9496 7.9836 7.9836 8.0719 8.0719 8.1182 8.1182
8.9327 8.9327 9.2887 9.2887 9.9217 9.9217 10.0315 10.0315
11.2129 11.2129
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 0.9999 0.9999 0.9351 0.9351 0.3230 0.3230
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.5132-0.0884 ( 3352 PWs) bands (ev):
-10.6647 -10.6647 -10.6064 -10.6064 -10.4414 -10.4414 -10.3787 -10.3787
1.2837 1.2837 1.3692 1.3692 1.9127 1.9127 2.1871 2.1871
2.6817 2.6817 2.9962 2.9962 3.4232 3.4232 3.5407 3.5407
3.7995 3.7995 3.9956 3.9956 4.1279 4.1279 4.3470 4.3470
5.3728 5.3728 5.3970 5.3970 6.1593 6.1593 6.3261 6.3261
6.4106 6.4106 6.5221 6.5221 6.5707 6.5707 6.6366 6.6366
7.0047 7.0047 7.2378 7.2378 7.6081 7.6081 7.7113 7.7113
7.9082 7.9082 7.9142 7.9142 8.0845 8.0845 8.0958 8.0958
9.3308 9.3308 9.4946 9.4946 9.9691 9.9691 10.0818 10.0818
11.1173 11.1173
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8509 0.8509 0.7131 0.7131
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.1111 0.3208-0.0884 ( 3354 PWs) bands (ev):
-11.0430 -11.0430 -10.9688 -10.9688 -10.4276 -10.4276 -10.3373 -10.3373
1.3462 1.3462 1.5732 1.5732 2.2271 2.2271 2.3006 2.3006
3.0024 3.0024 3.0285 3.0285 3.3351 3.3351 3.4377 3.4377
4.0710 4.0710 4.1684 4.1684 4.3854 4.3854 4.4857 4.4857
5.5788 5.5788 5.6197 5.6197 5.9749 5.9749 6.0282 6.0282
6.2793 6.2793 6.3471 6.3471 6.4339 6.4339 6.5273 6.5273
6.5792 6.5792 6.6217 6.6217 7.6618 7.6618 7.6950 7.6950
7.8841 7.8841 7.9774 7.9774 8.0787 8.0787 8.1226 8.1226
9.0746 9.0746 9.3538 9.3538 9.7056 9.7056 9.8660 9.8660
11.3136 11.3137
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 0.9999 0.9999 0.8973 0.8973 0.2577 0.2577
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.1111 0.4491-0.0884 ( 3364 PWs) bands (ev):
-10.7525 -10.7525 -10.6823 -10.6823 -10.4230 -10.4230 -10.3449 -10.3449
1.4387 1.4387 1.5380 1.5380 1.9888 1.9888 2.2296 2.2296
2.6710 2.6710 2.9212 2.9212 3.3382 3.3382 3.4177 3.4177
3.9077 3.9077 3.9643 3.9643 4.1191 4.1191 4.1668 4.1668
5.5380 5.5380 5.5500 5.5500 6.1734 6.1734 6.2394 6.2394
6.3543 6.3543 6.4076 6.4076 6.4797 6.4797 6.5831 6.5831
6.9513 6.9513 7.1189 7.1189 7.6730 7.6730 7.7413 7.7413
7.9297 7.9297 7.9564 7.9564 8.0564 8.0564 8.1045 8.1045
9.1602 9.1602 9.4132 9.4132 9.7643 9.7643 9.9137 9.9137
11.3688 11.3688
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9781 0.9781 0.5673 0.5673
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.2222 0.5132-0.0884 ( 3349 PWs) bands (ev):
-10.5940 -10.5940 -10.5459 -10.5459 -10.3997 -10.3997 -10.3485 -10.3485
1.6266 1.6266 1.6827 1.6827 2.0785 2.0785 2.2625 2.2625
2.6303 2.6303 2.8477 2.8477 3.0328 3.0328 3.1707 3.1707
3.6042 3.6042 3.6645 3.6645 3.9362 3.9362 3.9532 3.9532
5.7747 5.7747 5.7807 5.7807 6.1501 6.1501 6.1981 6.1981
6.2649 6.2649 6.3326 6.3326 6.4676 6.4676 6.6396 6.6396
7.1303 7.1303 7.2201 7.2201 7.6703 7.6703 7.7244 7.7244
7.9729 7.9729 8.0381 8.0381 8.1531 8.1531 8.1931 8.1931
9.4518 9.4518 9.5764 9.5764 9.6185 9.6185 9.7202 9.7202
11.9538 11.9538
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 0.9942 0.9942 0.0353 0.0353 0.0019 0.0019
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 8.1082 ev
! total energy = -497.46603867 Ry
Harris-Foulkes estimate = -497.46603867 Ry
estimated scf accuracy < 5.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -126.30595154 Ry
hartree contribution = 129.10321777 Ry
xc contribution = -180.01782161 Ry
ewald contribution = -320.24431888 Ry
smearing contrib. (-TS) = -0.00116440 Ry
convergence has been achieved in 18 iterations
Writing output data file FeCuO2.save
init_run : 1.82s CPU 2.04s WALL ( 1 calls)
electrons : 69.21s CPU 70.69s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.57s CPU 1.65s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 56.84s CPU 58.11s WALL ( 18 calls)
sum_band : 10.84s CPU 10.98s WALL ( 18 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 19 calls)
v_h : 0.00s CPU 0.01s WALL ( 19 calls)
v_xc : 0.07s CPU 0.06s WALL ( 19 calls)
newd : 1.45s CPU 1.47s WALL ( 19 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 18 calls)
Called by c_bands:
init_us_2 : 0.20s CPU 0.22s WALL ( 1147 calls)
cegterg : 54.01s CPU 54.74s WALL ( 558 calls)
Called by sum_band:
sum_band:bec : 2.71s CPU 2.72s WALL ( 558 calls)
addusdens : 0.90s CPU 0.90s WALL ( 18 calls)
Called by *egterg:
h_psi : 31.51s CPU 32.22s WALL ( 1617 calls)
s_psi : 5.88s CPU 5.83s WALL ( 1617 calls)
g_psi : 0.10s CPU 0.07s WALL ( 1028 calls)
cdiaghg : 12.22s CPU 12.49s WALL ( 1586 calls)
cegterg:over : 1.87s CPU 1.82s WALL ( 1028 calls)
cegterg:upda : 1.21s CPU 1.16s WALL ( 1028 calls)
cegterg:last : 0.59s CPU 0.61s WALL ( 558 calls)
cdiaghg:chol : 0.63s CPU 0.75s WALL ( 1586 calls)
cdiaghg:inve : 0.48s CPU 0.44s WALL ( 1586 calls)
cdiaghg:para : 0.87s CPU 0.85s WALL ( 3172 calls)
Called by h_psi:
h_psi:vloc : 24.66s CPU 25.26s WALL ( 1617 calls)
h_psi:vnl : 6.72s CPU 6.86s WALL ( 1617 calls)
add_vuspsi : 3.69s CPU 3.68s WALL ( 1617 calls)
General routines
calbec : 4.24s CPU 4.45s WALL ( 2175 calls)
fft : 0.13s CPU 0.13s WALL ( 573 calls)
ffts : 0.03s CPU 0.02s WALL ( 148 calls)
fftw : 28.10s CPU 28.64s WALL ( 466424 calls)
interpolate : 0.06s CPU 0.06s WALL ( 148 calls)
Parallel routines
fft_scatter : 12.29s CPU 12.47s WALL ( 467145 calls)
PWSCF : 1m14.70s CPU 1m17.83s WALL
This run was terminated on: 17:43:53 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=