Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:11: 3
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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 157 46 13 7843 1257 190
Max 158 47 14 7847 1283 193
Sum 5671 1675 475 282417 45767 6879
bravais-lattice index = 14
lattice parameter (alat) = 11.2952 a.u.
unit-cell volume = 1018.9881 (a.u.)^3
number of atoms/cell = 14
number of atomic types = 3
number of electrons = 116.00
number of Kohn-Sham states= 140
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 646.0000 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)= 11.295220 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 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 V read from file:
/users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 97c593a54d8a0043da5648c660d67431
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1181 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)
V 13.00 50.94150 V( 1.00)
12 Sym. Ops., with inversion, found (10 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 )
( 1 -1 0 ) ( 0.5000000 )
( 1 0 -1 ) ( 0.5000000 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( -1 0 1 ) ( 0.0000000 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 -1 0 ) ( 0.5000000 )
( 0 -1 1 ) ( 0.0000000 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 1 -1 ) ( 0.5000000 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 )
( -1 1 0 ) ( 0.0000000 )
( -1 0 1 ) ( 0.0000000 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.5000000 )
( 1 0 -1 ) ( 0.5000000 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 )
( -1 1 0 ) ( 0.0000000 )
( 0 1 -1 ) ( 0.5000000 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
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 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 -1 1 ) ( 0.0000000 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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: 282417 G-vectors FFT dimensions: ( 96, 96, 96)
Smooth grid: 45767 G-vectors FFT dimensions: ( 50, 50, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.70 Mb ( 328, 140)
NL pseudopotentials 0.79 Mb ( 164, 316)
Each V/rho on FFT grid 0.42 Mb ( 27648)
Each G-vector array 0.06 Mb ( 7844)
G-vector shells 0.01 Mb ( 1312)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.80 Mb ( 328, 560)
Each subspace H/S matrix 0.30 Mb ( 140, 140)
Each <psi_i|beta_j> matrix 1.35 Mb ( 316, 2, 140)
Arrays for rho mixing 3.38 Mb ( 27648, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
starting charge 115.99528, renormalised to 116.00000
Starting wfc are 180 randomized atomic wfcs
total cpu time spent up to now is 6.6 secs
per-process dynamical memory: 70.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 14.9 secs
total energy = -961.76463551 Ry
Harris-Foulkes estimate = -964.91350827 Ry
estimated scf accuracy < 4.02665012 Ry
iteration # 2 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.47E-03, avg # of iterations = 5.0
total cpu time spent up to now is 34.8 secs
total energy = -954.01533800 Ry
Harris-Foulkes estimate = -971.10610664 Ry
estimated scf accuracy < 92.19430556 Ry
iteration # 3 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.47E-03, avg # of iterations = 4.3
total cpu time spent up to now is 50.9 secs
total energy = -963.42110277 Ry
Harris-Foulkes estimate = -968.92588035 Ry
estimated scf accuracy < 36.64952157 Ry
iteration # 4 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.47E-03, avg # of iterations = 2.8
total cpu time spent up to now is 60.2 secs
total energy = -964.27020309 Ry
Harris-Foulkes estimate = -964.50548387 Ry
estimated scf accuracy < 1.39344317 Ry
iteration # 5 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-03, avg # of iterations = 3.4
total cpu time spent up to now is 70.5 secs
total energy = -964.30635729 Ry
Harris-Foulkes estimate = -964.43458510 Ry
estimated scf accuracy < 1.21909136 Ry
iteration # 6 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-03, avg # of iterations = 1.7
total cpu time spent up to now is 78.6 secs
total energy = -964.39261412 Ry
Harris-Foulkes estimate = -964.44511544 Ry
estimated scf accuracy < 3.80359141 Ry
iteration # 7 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-03, avg # of iterations = 1.0
total cpu time spent up to now is 86.3 secs
total energy = -964.29856237 Ry
Harris-Foulkes estimate = -964.42078990 Ry
estimated scf accuracy < 2.05784049 Ry
iteration # 8 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-03, avg # of iterations = 1.0
total cpu time spent up to now is 94.0 secs
total energy = -964.33061203 Ry
Harris-Foulkes estimate = -964.41096166 Ry
estimated scf accuracy < 1.38155057 Ry
iteration # 9 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-03, avg # of iterations = 1.0
total cpu time spent up to now is 102.1 secs
total energy = -964.39152200 Ry
Harris-Foulkes estimate = -964.39274222 Ry
estimated scf accuracy < 0.47133556 Ry
iteration # 10 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.06E-04, avg # of iterations = 2.1
total cpu time spent up to now is 110.5 secs
total energy = -964.39198832 Ry
Harris-Foulkes estimate = -964.39701680 Ry
estimated scf accuracy < 0.39370527 Ry
iteration # 11 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.39E-04, avg # of iterations = 1.3
total cpu time spent up to now is 118.4 secs
total energy = -964.39430275 Ry
Harris-Foulkes estimate = -964.39688299 Ry
estimated scf accuracy < 0.13204416 Ry
iteration # 12 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-04, avg # of iterations = 4.7
total cpu time spent up to now is 128.5 secs
total energy = -964.39985149 Ry
Harris-Foulkes estimate = -964.40067711 Ry
estimated scf accuracy < 0.02963484 Ry
iteration # 13 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 2.55E-05, avg # of iterations = 7.5
total cpu time spent up to now is 142.5 secs
total energy = -964.40647660 Ry
Harris-Foulkes estimate = -964.40612421 Ry
estimated scf accuracy < 0.01402800 Ry
iteration # 14 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-05, avg # of iterations = 3.5
total cpu time spent up to now is 151.8 secs
total energy = -964.40719642 Ry
Harris-Foulkes estimate = -964.40667602 Ry
estimated scf accuracy < 0.02434386 Ry
iteration # 15 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-05, avg # of iterations = 1.0
total cpu time spent up to now is 159.5 secs
total energy = -964.40595309 Ry
Harris-Foulkes estimate = -964.40728371 Ry
estimated scf accuracy < 0.03433944 Ry
iteration # 16 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-05, avg # of iterations = 1.0
total cpu time spent up to now is 167.2 secs
total energy = -964.40564740 Ry
Harris-Foulkes estimate = -964.40614358 Ry
estimated scf accuracy < 0.01726610 Ry
iteration # 17 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-05, avg # of iterations = 1.0
total cpu time spent up to now is 175.0 secs
total energy = -964.40489361 Ry
Harris-Foulkes estimate = -964.40578367 Ry
estimated scf accuracy < 0.00917345 Ry
iteration # 18 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.91E-06, avg # of iterations = 1.0
total cpu time spent up to now is 182.7 secs
total energy = -964.40497600 Ry
Harris-Foulkes estimate = -964.40514789 Ry
estimated scf accuracy < 0.00270950 Ry
iteration # 19 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.34E-06, avg # of iterations = 4.5
total cpu time spent up to now is 193.4 secs
total energy = -964.40531306 Ry
Harris-Foulkes estimate = -964.40531751 Ry
estimated scf accuracy < 0.00028632 Ry
iteration # 20 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.47E-07, avg # of iterations = 5.9
total cpu time spent up to now is 206.9 secs
total energy = -964.40543230 Ry
Harris-Foulkes estimate = -964.40541700 Ry
estimated scf accuracy < 0.00020718 Ry
iteration # 21 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-07, avg # of iterations = 1.0
total cpu time spent up to now is 214.6 secs
total energy = -964.40540859 Ry
Harris-Foulkes estimate = -964.40543698 Ry
estimated scf accuracy < 0.00036422 Ry
iteration # 22 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-07, avg # of iterations = 1.0
total cpu time spent up to now is 222.3 secs
total energy = -964.40538676 Ry
Harris-Foulkes estimate = -964.40541132 Ry
estimated scf accuracy < 0.00026249 Ry
iteration # 23 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-07, avg # of iterations = 1.0
total cpu time spent up to now is 230.0 secs
total energy = -964.40535243 Ry
Harris-Foulkes estimate = -964.40538950 Ry
estimated scf accuracy < 0.00013530 Ry
iteration # 24 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 4.0
total cpu time spent up to now is 240.6 secs
total energy = -964.40537426 Ry
Harris-Foulkes estimate = -964.40537554 Ry
estimated scf accuracy < 0.00000189 Ry
iteration # 25 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.63E-09, avg # of iterations = 5.0
total cpu time spent up to now is 257.9 secs
total energy = -964.40537626 Ry
Harris-Foulkes estimate = -964.40537807 Ry
estimated scf accuracy < 0.00000912 Ry
iteration # 26 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.63E-09, avg # of iterations = 2.2
total cpu time spent up to now is 266.5 secs
total energy = -964.40537630 Ry
Harris-Foulkes estimate = -964.40537663 Ry
estimated scf accuracy < 0.00000183 Ry
iteration # 27 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-09, avg # of iterations = 4.1
total cpu time spent up to now is 278.4 secs
total energy = -964.40537685 Ry
Harris-Foulkes estimate = -964.40537686 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 28 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.34E-10, avg # of iterations = 1.5
total cpu time spent up to now is 286.5 secs
total energy = -964.40537684 Ry
Harris-Foulkes estimate = -964.40537686 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 29 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-10, avg # of iterations = 1.0
total cpu time spent up to now is 294.2 secs
total energy = -964.40537684 Ry
Harris-Foulkes estimate = -964.40537685 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 30 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.46E-11, avg # of iterations = 4.1
total cpu time spent up to now is 307.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev):
-53.8923 -53.8923 -53.8557 -53.8557 -53.8557 -53.8557 -53.8557 -53.8557
-28.3645 -28.3645 -28.3093 -28.3093 -28.3093 -28.3093 -28.2064 -28.2064
-27.5766 -27.5766 -27.5523 -27.5523 -27.4852 -27.4852 -27.4852 -27.4852
-27.3713 -27.3713 -27.3713 -27.3713 -27.3536 -27.3536 -27.3536 -27.3536
-9.2961 -9.2961 -8.2673 -8.2673 -8.2647 -8.2647 -8.2646 -8.2646
-8.0627 -8.0627 -7.9374 -7.9374 -7.9362 -7.9362 -7.9362 -7.9362
2.8588 2.8588 3.8313 3.8313 3.8367 3.8367 3.8367 3.8367
4.4037 4.4037 4.8608 4.8608 4.8608 4.8608 5.3091 5.3091
5.3091 5.3091 5.6311 5.6311 5.6408 5.6408 5.6408 5.6408
5.9544 5.9544 5.9644 5.9644 5.9644 5.9644 6.2405 6.2405
6.2405 6.2405 6.2491 6.2491 7.0926 7.0926 7.1199 7.1199
7.1199 7.1199 7.4399 7.4399 7.4646 7.4646 7.4646 7.4646
10.0134 10.0134 10.0134 10.0134 11.1713 11.1713 11.1713 11.1713
11.1935 11.1935 11.2233 11.2233 11.2233 11.2233 11.2531 11.2531
11.3047 11.3047 11.3047 11.3047 11.7065 11.7065 11.7066 11.7066
11.7344 11.7344 12.1109 12.1109 12.1110 12.1110 12.1783 12.1783
12.3015 12.3015 12.3015 12.3015 12.3162 12.3162 12.3278 12.3278
12.3555 12.3555 12.3555 12.3555
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5738 PWs) bands (ev):
-53.8898 -53.8898 -53.8583 -53.8583 -53.8557 -53.8557 -53.8557 -53.8557
-28.3555 -28.3555 -28.3082 -28.3082 -28.3041 -28.3041 -28.2130 -28.2130
-27.5739 -27.5739 -27.5456 -27.5456 -27.4861 -27.4861 -27.4750 -27.4750
-27.3861 -27.3861 -27.3767 -27.3767 -27.3598 -27.3598 -27.3568 -27.3568
-9.2016 -9.2016 -8.2893 -8.2893 -8.2468 -8.2468 -8.2438 -8.2438
-8.1270 -8.1270 -7.9664 -7.9664 -7.9579 -7.9579 -7.9574 -7.9574
3.0531 3.0531 3.9825 3.9825 3.9858 3.9858 4.0253 4.0253
4.4084 4.4084 4.8253 4.8253 4.8268 4.8268 5.2350 5.2350
5.2357 5.2357 5.5858 5.5858 5.7108 5.7108 5.7156 5.7156
5.8645 5.8645 5.8727 5.8727 5.8855 5.8855 6.0790 6.0790
6.2902 6.2902 6.3010 6.3010 6.9177 6.9177 6.9369 6.9369
7.0454 7.0454 7.2174 7.2174 7.3956 7.3956 7.4144 7.4144
10.2547 10.2547 10.2553 10.2553 10.9969 10.9969 11.1500 11.1500
11.1512 11.1512 11.1930 11.1930 11.2240 11.2240 11.2832 11.2832
11.3259 11.3259 11.3675 11.3675 11.6345 11.6345 11.6542 11.6542
11.6969 11.6969 12.1470 12.1470 12.1701 12.1701 12.2432 12.2432
12.2445 12.2445 12.2784 12.2784 12.3070 12.3070 12.3377 12.3377
12.3474 12.3474 12.3701 12.3701
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 ( 5720 PWs) bands (ev):
-53.8844 -53.8844 -53.8637 -53.8637 -53.8557 -53.8557 -53.8557 -53.8557
-28.3421 -28.3421 -28.3066 -28.3066 -28.2892 -28.2892 -28.2288 -28.2288
-27.5751 -27.5751 -27.5185 -27.5185 -27.4907 -27.4907 -27.4499 -27.4499
-27.4206 -27.4206 -27.4000 -27.4000 -27.3638 -27.3638 -27.3590 -27.3590
-8.9809 -8.9809 -8.4312 -8.4312 -8.2351 -8.2351 -8.2069 -8.2069
-8.2009 -8.2009 -8.0022 -8.0022 -7.9985 -7.9985 -7.9746 -7.9746
3.4998 3.4998 4.2392 4.2392 4.3099 4.3099 4.3131 4.3131
4.4773 4.4773 4.8122 4.8122 4.8132 4.8132 5.0411 5.0411
5.0443 5.0443 5.6060 5.6060 5.7262 5.7262 5.7351 5.7351
5.7815 5.7815 5.8176 5.8176 5.8202 5.8202 5.8215 5.8215
6.2174 6.2174 6.2234 6.2234 6.2398 6.2398 6.7186 6.7186
6.7378 6.7378 7.3546 7.3546 7.3699 7.3699 7.3755 7.3755
10.6269 10.6269 10.7095 10.7095 10.7131 10.7131 11.0252 11.0252
11.0363 11.0363 11.1094 11.1094 11.1324 11.1324 11.3075 11.3075
11.4504 11.4504 11.5156 11.5156 11.5852 11.5852 11.6327 11.6327
11.9197 11.9197 12.0797 12.0797 12.1125 12.1125 12.1636 12.1636
12.2024 12.2024 12.2146 12.2146 12.3077 12.3077 12.3697 12.3697
12.3737 12.3737 12.4131 12.4131
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9850 0.9850 0.3534 0.3534 0.0033 0.0033 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2309-0.0816 ( 5738 PWs) bands (ev):
-53.8898 -53.8898 -53.8583 -53.8583 -53.8557 -53.8557 -53.8557 -53.8557
-28.3555 -28.3555 -28.3082 -28.3082 -28.3041 -28.3041 -28.2130 -28.2130
-27.5739 -27.5739 -27.5456 -27.5456 -27.4861 -27.4861 -27.4750 -27.4750
-27.3861 -27.3861 -27.3767 -27.3767 -27.3598 -27.3598 -27.3568 -27.3568
-9.2016 -9.2016 -8.2893 -8.2893 -8.2468 -8.2468 -8.2438 -8.2438
-8.1270 -8.1270 -7.9664 -7.9664 -7.9579 -7.9579 -7.9574 -7.9574
3.0531 3.0531 3.9825 3.9825 3.9859 3.9859 4.0253 4.0253
4.4084 4.4084 4.8253 4.8253 4.8268 4.8268 5.2350 5.2350
5.2357 5.2357 5.5858 5.5858 5.7108 5.7108 5.7156 5.7156
5.8645 5.8645 5.8727 5.8727 5.8855 5.8855 6.0791 6.0791
6.2901 6.2901 6.3010 6.3010 6.9177 6.9177 6.9369 6.9369
7.0454 7.0454 7.2174 7.2174 7.3956 7.3956 7.4144 7.4144
10.2547 10.2547 10.2553 10.2553 10.9969 10.9969 11.1500 11.1500
11.1512 11.1512 11.1930 11.1930 11.2240 11.2240 11.2832 11.2832
11.3259 11.3259 11.3675 11.3675 11.6345 11.6345 11.6542 11.6542
11.6969 11.6969 12.1470 12.1470 12.1701 12.1701 12.2432 12.2432
12.2445 12.2445 12.2784 12.2784 12.3070 12.3070 12.3377 12.3377
12.3474 12.3474 12.3701 12.3701
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 ( 5746 PWs) bands (ev):
-53.8888 -53.8888 -53.8592 -53.8592 -53.8557 -53.8557 -53.8557 -53.8557
-28.3519 -28.3519 -28.3096 -28.3096 -28.3011 -28.3011 -28.2153 -28.2153
-27.5701 -27.5701 -27.5476 -27.5476 -27.4795 -27.4795 -27.4775 -27.4775
-27.3878 -27.3878 -27.3781 -27.3781 -27.3638 -27.3638 -27.3592 -27.3592
-9.1700 -9.1700 -8.3038 -8.3038 -8.2355 -8.2355 -8.2354 -8.2354
-8.1203 -8.1203 -7.9925 -7.9925 -7.9707 -7.9707 -7.9700 -7.9700
3.1133 3.1133 3.9879 3.9879 4.0774 4.0774 4.0794 4.0794
4.4137 4.4137 4.7128 4.7128 4.9656 4.9656 5.0676 5.0676
5.3787 5.3787 5.5352 5.5352 5.5385 5.5385 5.8384 5.8384
5.8417 5.8417 5.8671 5.8671 5.9434 5.9434 6.2292 6.2292
6.2311 6.2311 6.2436 6.2436 6.7075 6.7075 6.9592 6.9592
7.0689 7.0689 7.0740 7.0740 7.3995 7.3995 7.4057 7.4057
10.1896 10.1896 10.4656 10.4656 11.0564 11.0564 11.0755 11.0755
11.1695 11.1695 11.1930 11.1930 11.2783 11.2783 11.2826 11.2826
11.3189 11.3189 11.3968 11.3968 11.4693 11.4693 11.4727 11.4727
11.7785 11.7785 12.1427 12.1427 12.2101 12.2101 12.2364 12.2364
12.2529 12.2529 12.2751 12.2751 12.2914 12.2914 12.3348 12.3348
12.4056 12.4056 12.4058 12.4058
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9997 0.9997 0.9423 0.9423 0.9274 0.9274
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5728 PWs) bands (ev):
-53.8838 -53.8838 -53.8642 -53.8642 -53.8557 -53.8557 -53.8557 -53.8557
-28.3387 -28.3387 -28.3091 -28.3091 -28.2883 -28.2883 -28.2295 -28.2295
-27.5694 -27.5694 -27.5302 -27.5302 -27.4825 -27.4825 -27.4544 -27.4544
-27.4175 -27.4175 -27.3899 -27.3899 -27.3731 -27.3731 -27.3618 -27.3618
-8.9829 -8.9829 -8.3916 -8.3916 -8.2356 -8.2356 -8.2003 -8.2003
-8.1947 -8.1947 -8.0312 -8.0312 -8.0114 -8.0114 -7.9852 -7.9852
3.4794 3.4794 4.1980 4.1980 4.3471 4.3471 4.3715 4.3715
4.4342 4.4342 4.7388 4.7388 4.8525 4.8525 4.9882 4.9882
5.2005 5.2005 5.4113 5.4113 5.6310 5.6310 5.7733 5.7733
5.8345 5.8345 5.8620 5.8620 5.9401 5.9401 6.0842 6.0842
6.1095 6.1095 6.1951 6.1951 6.3871 6.3871 6.4747 6.4747
7.0758 7.0758 7.0984 7.0984 7.1920 7.1920 7.4156 7.4156
10.5069 10.5069 10.7556 10.7556 10.8771 10.8771 10.9587 10.9587
11.0911 11.0911 11.1375 11.1375 11.1879 11.1879 11.3515 11.3515
11.3804 11.3804 11.4633 11.4633 11.5152 11.5152 11.5416 11.5416
11.7624 11.7624 12.0483 12.0483 12.0715 12.0715 12.2009 12.2009
12.2327 12.2327 12.2897 12.2897 12.2995 12.2995 12.4204 12.4204
12.4578 12.4578 12.4717 12.4717
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.9623 0.9623 0.3589 0.3589 0.0746 0.0746
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5723 PWs) bands (ev):
-53.8811 -53.8811 -53.8670 -53.8670 -53.8557 -53.8557 -53.8557 -53.8557
-28.3345 -28.3345 -28.3080 -28.3080 -28.2799 -28.2799 -28.2383 -28.2383
-27.5725 -27.5725 -27.5074 -27.5074 -27.4942 -27.4942 -27.4367 -27.4367
-27.4344 -27.4344 -27.4021 -27.4021 -27.3758 -27.3758 -27.3616 -27.3616
-8.8588 -8.8588 -8.4891 -8.4891 -8.2562 -8.2562 -8.2278 -8.2278
-8.1804 -8.1804 -8.0271 -8.0271 -8.0223 -8.0223 -7.9843 -7.9843
3.7306 3.7306 4.1837 4.1837 4.4539 4.4539 4.4896 4.4896
4.5718 4.5718 4.7831 4.7831 4.8326 4.8326 4.9832 4.9832
5.0353 5.0353 5.4295 5.4295 5.5084 5.5084 5.6505 5.6505
5.7101 5.7101 5.7724 5.7724 5.8898 5.8898 6.0859 6.0859
6.1041 6.1041 6.1424 6.1424 6.3553 6.3553 6.7072 6.7072
6.7570 6.7570 7.1132 7.1132 7.1814 7.1814 7.3909 7.3909
10.5979 10.5979 10.8329 10.8329 10.9153 10.9153 10.9414 10.9414
11.0180 11.0180 11.0851 11.0851 11.2159 11.2159 11.2575 11.2575
11.4398 11.4398 11.4699 11.4699 11.5388 11.5388 11.7111 11.7111
11.8702 11.8702 11.9032 11.9032 11.9544 11.9544 12.2015 12.2015
12.2363 12.2363 12.3159 12.3159 12.3700 12.3700 12.4113 12.4113
12.4309 12.4309 12.4581 12.4581
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9931 0.9931 0.9399 0.9399 0.0901 0.0901 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5723 PWs) bands (ev):
-53.8860 -53.8860 -53.8621 -53.8621 -53.8557 -53.8557 -53.8557 -53.8557
-28.3443 -28.3443 -28.3080 -28.3080 -28.2946 -28.2946 -28.2234 -28.2234
-27.5724 -27.5724 -27.5324 -27.5324 -27.4868 -27.4868 -27.4602 -27.4602
-27.4093 -27.4093 -27.3813 -27.3813 -27.3710 -27.3710 -27.3596 -27.3596
-9.0599 -9.0599 -8.3319 -8.3319 -8.2447 -8.2447 -8.2179 -8.2179
-8.1986 -8.1986 -8.0223 -8.0223 -7.9851 -7.9851 -7.9595 -7.9595
3.3364 3.3364 4.1797 4.1797 4.1880 4.1880 4.3044 4.3044
4.4133 4.4133 4.7500 4.7500 4.8589 4.8589 5.0622 5.0622
5.0979 5.0979 5.5925 5.5925 5.6255 5.6255 5.7161 5.7161
5.7900 5.7900 5.9241 5.9241 5.9363 5.9363 5.9947 5.9947
6.2486 6.2486 6.2989 6.2989 6.3188 6.3188 6.8637 6.8637
7.0329 7.0329 7.1634 7.1634 7.2218 7.2218 7.3560 7.3560
10.4601 10.4601 10.6523 10.6523 10.8083 10.8083 11.0369 11.0369
11.0776 11.0776 11.1532 11.1532 11.2028 11.2028 11.2773 11.2773
11.4027 11.4027 11.4623 11.4623 11.4871 11.4871 11.7339 11.7339
11.8289 11.8289 11.9572 11.9572 12.0867 12.0867 12.2158 12.2158
12.2488 12.2488 12.3165 12.3165 12.3284 12.3284 12.3546 12.3546
12.3938 12.3938 12.4373 12.4373
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9995 0.9995 0.9647 0.9647 0.8152 0.8152 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5720 PWs) bands (ev):
-53.8844 -53.8844 -53.8637 -53.8637 -53.8557 -53.8557 -53.8557 -53.8557
-28.3421 -28.3421 -28.3066 -28.3066 -28.2892 -28.2892 -28.2288 -28.2288
-27.5751 -27.5751 -27.5185 -27.5185 -27.4907 -27.4907 -27.4499 -27.4499
-27.4206 -27.4206 -27.4000 -27.4000 -27.3638 -27.3638 -27.3590 -27.3590
-8.9809 -8.9809 -8.4312 -8.4312 -8.2351 -8.2351 -8.2069 -8.2069
-8.2009 -8.2009 -8.0022 -8.0022 -7.9985 -7.9985 -7.9746 -7.9746
3.4998 3.4998 4.2392 4.2392 4.3099 4.3099 4.3131 4.3131
4.4773 4.4773 4.8122 4.8122 4.8132 4.8132 5.0411 5.0411
5.0443 5.0443 5.6060 5.6060 5.7262 5.7262 5.7351 5.7351
5.7815 5.7815 5.8176 5.8176 5.8203 5.8203 5.8215 5.8215
6.2174 6.2174 6.2234 6.2234 6.2398 6.2398 6.7185 6.7185
6.7377 6.7377 7.3546 7.3546 7.3699 7.3699 7.3755 7.3755
10.6270 10.6270 10.7095 10.7095 10.7131 10.7131 11.0252 11.0252
11.0363 11.0363 11.1094 11.1094 11.1324 11.1324 11.3075 11.3075
11.4504 11.4504 11.5156 11.5156 11.5852 11.5852 11.6327 11.6327
11.9197 11.9197 12.0797 12.0797 12.1125 12.1125 12.1636 12.1636
12.2024 12.2024 12.2146 12.2146 12.3077 12.3077 12.3697 12.3697
12.3737 12.3737 12.4131 12.4131
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9850 0.9850 0.3535 0.3535 0.0033 0.0033 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4619 0.0816 ( 5728 PWs) bands (ev):
-53.8839 -53.8839 -53.8642 -53.8642 -53.8557 -53.8557 -53.8557 -53.8557
-28.3387 -28.3387 -28.3091 -28.3091 -28.2883 -28.2883 -28.2295 -28.2295
-27.5694 -27.5694 -27.5302 -27.5302 -27.4825 -27.4825 -27.4544 -27.4544
-27.4175 -27.4175 -27.3899 -27.3899 -27.3732 -27.3732 -27.3618 -27.3618
-8.9828 -8.9828 -8.3916 -8.3916 -8.2356 -8.2356 -8.2003 -8.2003
-8.1946 -8.1946 -8.0312 -8.0312 -8.0114 -8.0114 -7.9852 -7.9852
3.4794 3.4794 4.1981 4.1981 4.3471 4.3471 4.3715 4.3715
4.4342 4.4342 4.7388 4.7388 4.8525 4.8525 4.9882 4.9882
5.2005 5.2005 5.4113 5.4113 5.6311 5.6311 5.7733 5.7733
5.8345 5.8345 5.8620 5.8620 5.9401 5.9401 6.0842 6.0842
6.1095 6.1095 6.1951 6.1951 6.3870 6.3870 6.4747 6.4747
7.0758 7.0758 7.0984 7.0984 7.1920 7.1920 7.4156 7.4156
10.5069 10.5069 10.7556 10.7556 10.8771 10.8771 10.9587 10.9587
11.0911 11.0911 11.1375 11.1375 11.1879 11.1879 11.3515 11.3515
11.3804 11.3804 11.4633 11.4633 11.5152 11.5152 11.5416 11.5416
11.7624 11.7624 12.0483 12.0483 12.0715 12.0715 12.2009 12.2009
12.2327 12.2327 12.2897 12.2897 12.2995 12.2995 12.4204 12.4204
12.4578 12.4578 12.4717 12.4717
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.9623 0.9623 0.3589 0.3589 0.0746 0.0746
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5706 PWs) bands (ev):
-53.8797 -53.8797 -53.8684 -53.8684 -53.8557 -53.8557 -53.8557 -53.8557
-28.3281 -28.3281 -28.3138 -28.3138 -28.2759 -28.2759 -28.2413 -28.2413
-27.5543 -27.5543 -27.5438 -27.5438 -27.4615 -27.4615 -27.4530 -27.4530
-27.4239 -27.4239 -27.4092 -27.4092 -27.3721 -27.3721 -27.3691 -27.3691
-8.8528 -8.8528 -8.5015 -8.5015 -8.1697 -8.1697 -8.1621 -8.1621
-8.1590 -8.1590 -8.1040 -8.1040 -8.0519 -8.0519 -8.0492 -8.0492
3.6919 3.6919 4.1493 4.1493 4.3178 4.3178 4.5729 4.5729
4.5744 4.5744 4.5790 4.5790 4.9267 4.9267 5.2771 5.2771
5.3760 5.3760 5.3789 5.3789 5.5068 5.5068 5.6970 5.6970
5.7039 5.7039 5.7711 5.7711 5.8758 5.8758 6.0447 6.0447
6.1788 6.1788 6.1813 6.1813 6.2621 6.2621 6.4536 6.4536
6.7320 6.7320 6.7348 6.7348 7.4719 7.4719 7.4727 7.4727
10.5880 10.5880 10.7857 10.7857 10.8594 10.8594 11.0434 11.0434
11.1245 11.1245 11.1427 11.1427 11.1670 11.1670 11.1809 11.1809
11.3975 11.3975 11.4692 11.4692 11.5051 11.5051 11.5898 11.5898
11.6277 11.6277 11.9535 11.9535 12.1592 12.1592 12.1747 12.1747
12.1949 12.1949 12.2919 12.2919 12.2997 12.2997 12.4686 12.4686
12.5295 12.5295 12.5326 12.5326
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9997 0.9997 0.9430 0.9430 0.5414 0.5414 0.0023 0.0023
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4619-0.6532 ( 5738 PWs) bands (ev):
-53.8758 -53.8758 -53.8723 -53.8723 -53.8557 -53.8557 -53.8557 -53.8557
-28.3249 -28.3249 -28.3133 -28.3133 -28.2647 -28.2647 -28.2532 -28.2532
-27.5641 -27.5641 -27.5227 -27.5227 -27.4738 -27.4738 -27.4416 -27.4416
-27.4268 -27.4268 -27.4125 -27.4125 -27.3837 -27.3837 -27.3655 -27.3655
-8.6987 -8.6987 -8.6154 -8.6154 -8.2571 -8.2571 -8.1887 -8.1887
-8.1436 -8.1436 -8.0668 -8.0668 -8.0526 -8.0526 -8.0353 -8.0353
4.0000 4.0000 4.0394 4.0394 4.3691 4.3691 4.4303 4.4303
4.6617 4.6617 4.8665 4.8665 5.1189 5.1189 5.1658 5.1658
5.1720 5.1720 5.1882 5.1882 5.4601 5.4601 5.5991 5.5991
5.7169 5.7169 5.7523 5.7523 5.8036 5.8036 5.8426 5.8426
6.1053 6.1053 6.3449 6.3449 6.3984 6.3984 6.5935 6.5935
6.6156 6.6156 6.8424 6.8424 7.2250 7.2250 7.4577 7.4577
10.6340 10.6340 10.8118 10.8118 10.9102 10.9102 10.9318 10.9318
11.0431 11.0431 11.0699 11.0699 11.2395 11.2395 11.3090 11.3090
11.4497 11.4497 11.5061 11.5061 11.5521 11.5521 11.6740 11.6740
11.7036 11.7036 11.7089 11.7089 12.0488 12.0488 12.1936 12.1936
12.2755 12.2755 12.3091 12.3091 12.3511 12.3511 12.4595 12.4595
12.5038 12.5038 12.5322 12.5322
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9857 0.9857 0.5231 0.5231 0.0359 0.0359 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5723 PWs) bands (ev):
-53.8811 -53.8811 -53.8670 -53.8670 -53.8557 -53.8557 -53.8557 -53.8557
-28.3345 -28.3345 -28.3080 -28.3080 -28.2799 -28.2799 -28.2383 -28.2383
-27.5725 -27.5725 -27.5074 -27.5074 -27.4942 -27.4942 -27.4367 -27.4367
-27.4344 -27.4344 -27.4021 -27.4021 -27.3758 -27.3758 -27.3616 -27.3616
-8.8588 -8.8588 -8.4891 -8.4891 -8.2562 -8.2562 -8.2278 -8.2278
-8.1804 -8.1804 -8.0271 -8.0271 -8.0223 -8.0223 -7.9842 -7.9842
3.7306 3.7306 4.1837 4.1837 4.4539 4.4539 4.4897 4.4897
4.5718 4.5718 4.7831 4.7831 4.8326 4.8326 4.9832 4.9832
5.0353 5.0353 5.4295 5.4295 5.5084 5.5084 5.6505 5.6505
5.7101 5.7101 5.7723 5.7723 5.8898 5.8898 6.0859 6.0859
6.1042 6.1042 6.1424 6.1424 6.3553 6.3553 6.7072 6.7072
6.7570 6.7570 7.1132 7.1132 7.1814 7.1814 7.3909 7.3909
10.5979 10.5979 10.8329 10.8329 10.9153 10.9153 10.9414 10.9414
11.0180 11.0180 11.0851 11.0851 11.2159 11.2159 11.2575 11.2575
11.4398 11.4398 11.4699 11.4699 11.5388 11.5388 11.7111 11.7111
11.8702 11.8702 11.9032 11.9032 11.9544 11.9544 12.2015 12.2015
12.2363 12.2363 12.3159 12.3159 12.3700 12.3700 12.4113 12.4113
12.4309 12.4309 12.4581 12.4581
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9931 0.9931 0.9399 0.9399 0.0901 0.0901 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5728 PWs) bands (ev):
-53.8838 -53.8838 -53.8642 -53.8642 -53.8557 -53.8557 -53.8557 -53.8557
-28.3387 -28.3387 -28.3091 -28.3091 -28.2883 -28.2883 -28.2295 -28.2295
-27.5694 -27.5694 -27.5302 -27.5302 -27.4825 -27.4825 -27.4544 -27.4544
-27.4175 -27.4175 -27.3899 -27.3899 -27.3731 -27.3731 -27.3618 -27.3618
-8.9828 -8.9828 -8.3916 -8.3916 -8.2356 -8.2356 -8.2003 -8.2003
-8.1947 -8.1947 -8.0312 -8.0312 -8.0115 -8.0115 -7.9852 -7.9852
3.4794 3.4794 4.1981 4.1981 4.3471 4.3471 4.3716 4.3716
4.4342 4.4342 4.7388 4.7388 4.8525 4.8525 4.9882 4.9882
5.2005 5.2005 5.4113 5.4113 5.6310 5.6310 5.7733 5.7733
5.8345 5.8345 5.8619 5.8619 5.9401 5.9401 6.0842 6.0842
6.1095 6.1095 6.1951 6.1951 6.3871 6.3871 6.4747 6.4747
7.0758 7.0758 7.0984 7.0984 7.1919 7.1919 7.4156 7.4156
10.5069 10.5069 10.7556 10.7556 10.8771 10.8771 10.9587 10.9587
11.0911 11.0911 11.1375 11.1375 11.1879 11.1879 11.3515 11.3515
11.3804 11.3804 11.4633 11.4633 11.5152 11.5152 11.5416 11.5416
11.7624 11.7624 12.0483 12.0483 12.0715 12.0715 12.2009 12.2009
12.2327 12.2327 12.2897 12.2897 12.2995 12.2995 12.4204 12.4204
12.4578 12.4578 12.4717 12.4717
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.9623 0.9623 0.3589 0.3589 0.0746 0.0746
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5723 PWs) bands (ev):
-53.8860 -53.8860 -53.8621 -53.8621 -53.8557 -53.8557 -53.8557 -53.8557
-28.3443 -28.3443 -28.3080 -28.3080 -28.2946 -28.2946 -28.2234 -28.2234
-27.5724 -27.5724 -27.5324 -27.5324 -27.4868 -27.4868 -27.4602 -27.4602
-27.4093 -27.4093 -27.3813 -27.3813 -27.3710 -27.3710 -27.3596 -27.3596
-9.0599 -9.0599 -8.3318 -8.3318 -8.2447 -8.2447 -8.2179 -8.2179
-8.1986 -8.1986 -8.0223 -8.0223 -7.9852 -7.9852 -7.9595 -7.9595
3.3364 3.3364 4.1797 4.1797 4.1880 4.1880 4.3044 4.3044
4.4133 4.4133 4.7500 4.7500 4.8589 4.8589 5.0622 5.0622
5.0978 5.0978 5.5925 5.5925 5.6255 5.6255 5.7161 5.7161
5.7900 5.7900 5.9241 5.9241 5.9363 5.9363 5.9947 5.9947
6.2486 6.2486 6.2989 6.2989 6.3188 6.3188 6.8637 6.8637
7.0329 7.0329 7.1634 7.1634 7.2218 7.2218 7.3560 7.3560
10.4601 10.4601 10.6523 10.6523 10.8083 10.8083 11.0369 11.0369
11.0776 11.0776 11.1532 11.1532 11.2028 11.2028 11.2773 11.2773
11.4027 11.4027 11.4623 11.4623 11.4872 11.4872 11.7339 11.7339
11.8289 11.8289 11.9572 11.9572 12.0867 12.0867 12.2158 12.2158
12.2488 12.2488 12.3165 12.3165 12.3284 12.3284 12.3546 12.3546
12.3938 12.3938 12.4373 12.4373
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9995 0.9995 0.9647 0.9647 0.8152 0.8152 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5716 PWs) bands (ev):
-53.8786 -53.8786 -53.8695 -53.8695 -53.8557 -53.8557 -53.8557 -53.8557
-28.3288 -28.3288 -28.3108 -28.3108 -28.2734 -28.2734 -28.2449 -28.2449
-27.5683 -27.5683 -27.5145 -27.5145 -27.4855 -27.4855 -27.4384 -27.4384
-27.4326 -27.4326 -27.3959 -27.3959 -27.3891 -27.3891 -27.3639 -27.3639
-8.7930 -8.7930 -8.5153 -8.5153 -8.2602 -8.2602 -8.2440 -8.2440
-8.1467 -8.1467 -8.0553 -8.0553 -8.0357 -8.0357 -8.0032 -8.0032
3.8293 3.8293 4.2207 4.2207 4.3244 4.3244 4.5383 4.5383
4.6589 4.6589 4.7870 4.7870 4.8966 4.8966 5.0170 5.0170
5.0868 5.0868 5.3915 5.3915 5.4289 5.4289 5.6321 5.6321
5.7375 5.7375 5.7440 5.7440 5.9450 5.9450 5.9618 5.9618
6.0389 6.0389 6.2681 6.2681 6.3830 6.3830 6.5675 6.5675
6.8203 6.8203 7.1284 7.1284 7.1418 7.1418 7.2402 7.2402
10.6548 10.6548 10.7953 10.7953 10.8002 10.8002 11.0469 11.0469
11.0735 11.0735 11.1035 11.1035 11.1896 11.1896 11.2899 11.2899
11.3944 11.3944 11.5497 11.5497 11.5741 11.5741 11.6559 11.6559
11.6697 11.6697 11.8570 11.8570 12.0170 12.0170 12.1473 12.1473
12.2673 12.2673 12.2816 12.2816 12.3829 12.3829 12.4337 12.4337
12.5090 12.5090 12.5431 12.5431
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9998 0.0425 0.0425 0.0073 0.0073 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5723 PWs) bands (ev):
-53.8811 -53.8811 -53.8670 -53.8670 -53.8557 -53.8557 -53.8557 -53.8557
-28.3345 -28.3345 -28.3080 -28.3080 -28.2799 -28.2799 -28.2383 -28.2383
-27.5725 -27.5725 -27.5074 -27.5074 -27.4942 -27.4942 -27.4367 -27.4367
-27.4344 -27.4344 -27.4021 -27.4021 -27.3758 -27.3758 -27.3616 -27.3616
-8.8588 -8.8588 -8.4891 -8.4891 -8.2562 -8.2562 -8.2278 -8.2278
-8.1804 -8.1804 -8.0271 -8.0271 -8.0223 -8.0223 -7.9842 -7.9842
3.7306 3.7306 4.1837 4.1837 4.4539 4.4539 4.4897 4.4897
4.5718 4.5718 4.7831 4.7831 4.8326 4.8326 4.9831 4.9831
5.0353 5.0353 5.4295 5.4295 5.5084 5.5084 5.6505 5.6505
5.7101 5.7101 5.7724 5.7724 5.8898 5.8898 6.0859 6.0859
6.1041 6.1041 6.1424 6.1424 6.3553 6.3553 6.7072 6.7072
6.7570 6.7570 7.1132 7.1132 7.1814 7.1814 7.3910 7.3910
10.5979 10.5979 10.8329 10.8329 10.9153 10.9153 10.9414 10.9414
11.0180 11.0180 11.0851 11.0851 11.2159 11.2159 11.2575 11.2575
11.4398 11.4398 11.4699 11.4699 11.5388 11.5388 11.7111 11.7111
11.8702 11.8702 11.9032 11.9032 11.9544 11.9544 12.2015 12.2015
12.2363 12.2363 12.3159 12.3159 12.3700 12.3700 12.4113 12.4113
12.4309 12.4309 12.4581 12.4581
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9931 0.9931 0.9399 0.9399 0.0901 0.0901 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5716 PWs) bands (ev):
-53.8786 -53.8786 -53.8695 -53.8695 -53.8557 -53.8557 -53.8557 -53.8557
-28.3288 -28.3288 -28.3108 -28.3108 -28.2734 -28.2734 -28.2449 -28.2449
-27.5683 -27.5683 -27.5145 -27.5145 -27.4855 -27.4855 -27.4384 -27.4384
-27.4326 -27.4326 -27.3959 -27.3959 -27.3891 -27.3891 -27.3639 -27.3639
-8.7930 -8.7930 -8.5153 -8.5153 -8.2602 -8.2602 -8.2441 -8.2441
-8.1467 -8.1467 -8.0553 -8.0553 -8.0357 -8.0357 -8.0032 -8.0032
3.8293 3.8293 4.2207 4.2207 4.3244 4.3244 4.5383 4.5383
4.6589 4.6589 4.7870 4.7870 4.8966 4.8966 5.0170 5.0170
5.0868 5.0868 5.3915 5.3915 5.4289 5.4289 5.6321 5.6321
5.7375 5.7375 5.7440 5.7440 5.9450 5.9450 5.9618 5.9618
6.0389 6.0389 6.2681 6.2681 6.3830 6.3830 6.5675 6.5675
6.8202 6.8202 7.1284 7.1284 7.1418 7.1418 7.2402 7.2402
10.6548 10.6548 10.7953 10.7953 10.8002 10.8002 11.0469 11.0469
11.0735 11.0735 11.1035 11.1035 11.1896 11.1896 11.2899 11.2899
11.3944 11.3944 11.5497 11.5497 11.5741 11.5741 11.6559 11.6559
11.6697 11.6697 11.8570 11.8570 12.0170 12.0170 12.1473 12.1473
12.2673 12.2673 12.2816 12.2816 12.3829 12.3829 12.4337 12.4337
12.5090 12.5090 12.5431 12.5431
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9998 0.0425 0.0425 0.0073 0.0073 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 ( 5738 PWs) bands (ev):
-53.8758 -53.8758 -53.8723 -53.8723 -53.8557 -53.8557 -53.8557 -53.8557
-28.3249 -28.3249 -28.3133 -28.3133 -28.2647 -28.2647 -28.2532 -28.2532
-27.5641 -27.5641 -27.5227 -27.5227 -27.4738 -27.4738 -27.4416 -27.4416
-27.4268 -27.4268 -27.4125 -27.4125 -27.3837 -27.3837 -27.3655 -27.3655
-8.6987 -8.6987 -8.6154 -8.6154 -8.2571 -8.2571 -8.1887 -8.1887
-8.1437 -8.1437 -8.0669 -8.0669 -8.0526 -8.0526 -8.0353 -8.0353
4.0000 4.0000 4.0394 4.0394 4.3691 4.3691 4.4303 4.4303
4.6617 4.6617 4.8665 4.8665 5.1189 5.1189 5.1658 5.1658
5.1720 5.1720 5.1882 5.1882 5.4602 5.4602 5.5991 5.5991
5.7168 5.7168 5.7523 5.7523 5.8036 5.8036 5.8426 5.8426
6.1053 6.1053 6.3449 6.3449 6.3984 6.3984 6.5935 6.5935
6.6157 6.6157 6.8424 6.8424 7.2249 7.2249 7.4578 7.4578
10.6340 10.6340 10.8118 10.8118 10.9102 10.9102 10.9318 10.9318
11.0431 11.0431 11.0699 11.0699 11.2395 11.2395 11.3090 11.3090
11.4497 11.4497 11.5061 11.5061 11.5521 11.5521 11.6740 11.6740
11.7036 11.7036 11.7089 11.7089 12.0488 12.0488 12.1936 12.1936
12.2755 12.2755 12.3091 12.3091 12.3511 12.3511 12.4595 12.4595
12.5038 12.5038 12.5322 12.5322
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9857 0.9857 0.5231 0.5231 0.0359 0.0359 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 11.5073 ev
! total energy = -964.40537684 Ry
Harris-Foulkes estimate = -964.40537685 Ry
estimated scf accuracy < 4.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -369.00535269 Ry
hartree contribution = 255.02041788 Ry
xc contribution = -202.15055459 Ry
ewald contribution = -648.26863754 Ry
smearing contrib. (-TS) = -0.00124990 Ry
convergence has been achieved in 30 iterations
Writing output data file V2FeO4.save
init_run : 4.04s CPU 4.27s WALL ( 1 calls)
electrons : 290.41s CPU 301.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.31s CPU 3.36s WALL ( 1 calls)
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 237.06s CPU 239.56s WALL ( 30 calls)
sum_band : 45.10s CPU 49.16s WALL ( 30 calls)
v_of_rho : 0.60s CPU 0.61s WALL ( 31 calls)
v_h : 0.05s CPU 0.05s WALL ( 31 calls)
v_xc : 0.54s CPU 0.56s WALL ( 31 calls)
newd : 7.14s CPU 11.32s WALL ( 31 calls)
mix_rho : 0.38s CPU 0.36s WALL ( 30 calls)
Called by c_bands:
init_us_2 : 0.61s CPU 0.55s WALL ( 1159 calls)
cegterg : 229.72s CPU 231.97s WALL ( 570 calls)
Called by sum_band:
sum_band:bec : 4.80s CPU 4.80s WALL ( 570 calls)
addusdens : 5.57s CPU 9.27s WALL ( 30 calls)
Called by *egterg:
h_psi : 134.96s CPU 136.57s WALL ( 2120 calls)
s_psi : 14.69s CPU 14.61s WALL ( 2120 calls)
g_psi : 0.20s CPU 0.22s WALL ( 1531 calls)
cdiaghg : 58.76s CPU 59.40s WALL ( 2101 calls)
cegterg:over : 8.08s CPU 8.07s WALL ( 1531 calls)
cegterg:upda : 6.17s CPU 6.10s WALL ( 1531 calls)
cegterg:last : 2.72s CPU 2.78s WALL ( 572 calls)
cdiaghg:chol : 3.74s CPU 3.74s WALL ( 2101 calls)
cdiaghg:inve : 2.73s CPU 2.77s WALL ( 2101 calls)
cdiaghg:para : 5.07s CPU 5.18s WALL ( 4202 calls)
Called by h_psi:
h_psi:vloc : 108.26s CPU 109.81s WALL ( 2120 calls)
h_psi:vnl : 26.14s CPU 26.24s WALL ( 2120 calls)
add_vuspsi : 13.57s CPU 13.67s WALL ( 2120 calls)
General routines
calbec : 17.88s CPU 17.86s WALL ( 2690 calls)
fft : 2.09s CPU 2.06s WALL ( 945 calls)
ffts : 0.06s CPU 0.06s WALL ( 244 calls)
fftw : 116.17s CPU 117.64s WALL ( 913288 calls)
interpolate : 0.38s CPU 0.39s WALL ( 244 calls)
Parallel routines
fft_scatter : 37.89s CPU 38.32s WALL ( 914477 calls)
PWSCF : 4m59.12s CPU 5m11.63s WALL
This run was terminated on: 18:16:15 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=