Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:13:51
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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 84 84 23 3095 3095 450
Max 85 85 24 3101 3101 453
Sum 3055 3055 847 111547 111547 16265
bravais-lattice index = 14
lattice parameter (alat) = 11.7709 a.u.
unit-cell volume = 1153.2311 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
number of electrons = 86.00
number of Kohn-Sham states= 104
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 11.770921 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 Co read from file:
/users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF
MD5 check sum: 638ceb3e57836b9ea4bada7149e48805
Pseudo is Norm-conserving, Zval = 17.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1388 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for F read from file:
/users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1105 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. # 3 for K read from file:
/users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1165 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 4 for Rb read from file:
/users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 948b8f0a9070089a35782939cf30e963
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1219 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
Co 17.00 58.93320 Co( 1.00)
F 7.00 18.99840 F( 1.00)
K 9.00 39.09830 K( 1.00)
Rb 9.00 85.46780 Rb( 1.00)
12 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000
k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000
k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000
k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000
k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000
k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000
k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000
k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000
k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000
k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000
k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000
k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000
k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000
k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000
k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000
k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000
k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000
k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000
k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000
k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000
k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000
k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000
k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000
k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000
k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000
k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000
k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000
k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000
k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000
k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000
k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000
Dense grid: 111547 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.24 Mb ( 782, 104)
NL pseudopotentials 1.31 Mb ( 391, 220)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.02 Mb ( 3100)
G-vector shells 0.01 Mb ( 656)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.96 Mb ( 782, 416)
Each subspace H/S matrix 0.17 Mb ( 104, 104)
Each <psi_i|beta_j> matrix 0.70 Mb ( 220, 2, 104)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 85.93518, renormalised to 86.00000
Starting wfc are 116 randomized atomic wfcs
total cpu time spent up to now is 6.3 secs
per-process dynamical memory: 76.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.4
total cpu time spent up to now is 19.3 secs
total energy = -750.10433737 Ry
Harris-Foulkes estimate = -751.80071898 Ry
estimated scf accuracy < 2.19966781 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.56E-03, avg # of iterations = 3.6
total cpu time spent up to now is 31.2 secs
total energy = -748.87457425 Ry
Harris-Foulkes estimate = -753.75598531 Ry
estimated scf accuracy < 15.55295777 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.56E-03, avg # of iterations = 2.5
total cpu time spent up to now is 41.4 secs
total energy = -751.24911951 Ry
Harris-Foulkes estimate = -751.40235606 Ry
estimated scf accuracy < 0.50622013 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.89E-04, avg # of iterations = 2.7
total cpu time spent up to now is 50.3 secs
total energy = -751.28799563 Ry
Harris-Foulkes estimate = -751.30545442 Ry
estimated scf accuracy < 0.06315895 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.34E-05, avg # of iterations = 6.7
total cpu time spent up to now is 61.3 secs
total energy = -751.29546376 Ry
Harris-Foulkes estimate = -751.29576620 Ry
estimated scf accuracy < 0.00104416 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-06, avg # of iterations = 8.1
total cpu time spent up to now is 77.4 secs
total energy = -751.29577755 Ry
Harris-Foulkes estimate = -751.29582265 Ry
estimated scf accuracy < 0.00015233 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-07, avg # of iterations = 2.0
total cpu time spent up to now is 86.0 secs
total energy = -751.29578690 Ry
Harris-Foulkes estimate = -751.29578996 Ry
estimated scf accuracy < 0.00001305 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 94.5 secs
total energy = -751.29578879 Ry
Harris-Foulkes estimate = -751.29578879 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.86E-10, avg # of iterations = 3.0
total cpu time spent up to now is 105.6 secs
total energy = -751.29578886 Ry
Harris-Foulkes estimate = -751.29578886 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-11, avg # of iterations = 2.0
total cpu time spent up to now is 114.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 13851 PWs) bands (ev):
-87.5824 -87.5824 -53.2362 -53.2362 -51.4958 -51.4958 -51.4958 -51.4958
-23.6147 -23.6147 -20.7934 -20.7934 -20.7508 -20.7508 -17.8748 -17.8748
-17.4954 -17.4954 -17.4886 -17.4886 -17.4886 -17.4886 -17.4116 -17.4116
-17.4116 -17.4116 -7.3626 -7.3626 -7.1043 -7.1043 -7.1043 -7.1043
-5.6123 -5.6123 -5.4327 -5.4327 -4.7863 -4.7863 -4.7863 -4.7863
-4.5660 -4.5660 -4.5660 -4.5660 -1.0376 -1.0376 -0.5456 -0.5456
-0.5456 -0.5456 0.1796 0.1796 0.2051 0.2051 0.2051 0.2051
0.2902 0.2902 0.3157 0.3157 0.3157 0.3157 1.4826 1.4826
1.4826 1.4826 1.5116 1.5116 1.5873 1.5873 1.6659 1.6659
1.6659 1.6659 1.9991 1.9991 2.0307 2.0307 2.0307 2.0307
4.3122 4.3122 4.3122 4.3122 4.4154 4.4154 5.8548 5.8548
5.8548 5.8548 8.8413 8.8413 11.2889 11.2889 11.2889 11.2889
12.0803 12.0803 12.0827 12.0827 12.0827 12.0827 12.6180 12.6185
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13923 PWs) bands (ev):
-87.5830 -87.5830 -53.2364 -53.2364 -51.4960 -51.4960 -51.4960 -51.4960
-23.6143 -23.6143 -20.7881 -20.7881 -20.7536 -20.7536 -17.8916 -17.8916
-17.4886 -17.4886 -17.4829 -17.4829 -17.4798 -17.4798 -17.4181 -17.4181
-17.4179 -17.4179 -7.3633 -7.3633 -7.1086 -7.1086 -7.1043 -7.1043
-5.5781 -5.5781 -5.4377 -5.4377 -4.7547 -4.7547 -4.7323 -4.7323
-4.5757 -4.5757 -4.5643 -4.5643 -0.9370 -0.9370 -0.4920 -0.4920
-0.4904 -0.4904 0.1311 0.1311 0.1889 0.1889 0.1993 0.1993
0.2075 0.2075 0.2576 0.2576 0.2690 0.2690 1.4329 1.4329
1.4459 1.4459 1.4780 1.4780 1.5178 1.5178 1.5877 1.5877
1.6282 1.6282 1.9645 1.9645 1.9939 1.9939 2.0019 2.0019
4.3165 4.3165 4.3247 4.3247 4.4257 4.4257 5.8878 5.8878
5.8881 5.8881 9.2663 9.2663 11.5253 11.5253 11.5293 11.5293
11.9978 11.9978 12.2611 12.2612 12.2619 12.2619 12.5427 12.5427
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13945 PWs) bands (ev):
-87.5831 -87.5831 -53.2364 -53.2364 -51.4960 -51.4960 -51.4960 -51.4960
-23.6136 -23.6136 -20.7753 -20.7753 -20.7621 -20.7621 -17.9174 -17.9174
-17.4754 -17.4754 -17.4701 -17.4701 -17.4654 -17.4654 -17.4321 -17.4321
-17.4318 -17.4318 -7.3647 -7.3647 -7.1157 -7.1157 -7.1043 -7.1043
-5.5099 -5.5099 -5.4582 -5.4582 -4.6817 -4.6817 -4.6297 -4.6297
-4.6130 -4.6130 -4.5710 -4.5710 -0.7355 -0.7355 -0.3839 -0.3839
-0.3783 -0.3783 -0.0015 -0.0015 0.0439 0.0439 0.1608 0.1608
0.1661 0.1661 0.1933 0.1933 0.1948 0.1948 1.2430 1.2430
1.3525 1.3525 1.3586 1.3586 1.5284 1.5284 1.5600 1.5600
1.5730 1.5730 1.9046 1.9046 1.9339 1.9339 1.9521 1.9521
4.3258 4.3258 4.3458 4.3458 4.4446 4.4446 5.9409 5.9409
5.9418 5.9418 10.2942 10.2942 11.4585 11.4585 12.1075 12.1075
12.1248 12.1248 12.4064 12.4064 12.4942 12.4942 12.5023 12.5023
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13923 PWs) bands (ev):
-87.5830 -87.5830 -53.2364 -53.2364 -51.4960 -51.4960 -51.4960 -51.4960
-23.6143 -23.6143 -20.7881 -20.7881 -20.7536 -20.7536 -17.8916 -17.8916
-17.4886 -17.4886 -17.4829 -17.4829 -17.4798 -17.4798 -17.4181 -17.4181
-17.4179 -17.4179 -7.3633 -7.3633 -7.1086 -7.1086 -7.1043 -7.1043
-5.5781 -5.5781 -5.4377 -5.4377 -4.7547 -4.7547 -4.7323 -4.7323
-4.5757 -4.5757 -4.5643 -4.5643 -0.9370 -0.9370 -0.4920 -0.4920
-0.4904 -0.4904 0.1311 0.1311 0.1889 0.1889 0.1993 0.1993
0.2075 0.2075 0.2576 0.2576 0.2690 0.2690 1.4329 1.4329
1.4459 1.4459 1.4780 1.4780 1.5178 1.5178 1.5877 1.5877
1.6282 1.6282 1.9645 1.9645 1.9939 1.9939 2.0019 2.0019
4.3165 4.3165 4.3247 4.3247 4.4257 4.4257 5.8878 5.8878
5.8881 5.8881 9.2663 9.2663 11.5253 11.5253 11.5293 11.5293
11.9978 11.9978 12.2612 12.2612 12.2619 12.2619 12.5427 12.5427
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13948 PWs) bands (ev):
-87.5831 -87.5831 -53.2364 -53.2364 -51.4960 -51.4960 -51.4960 -51.4960
-23.6142 -23.6142 -20.7868 -20.7868 -20.7539 -20.7539 -17.8931 -17.8931
-17.4953 -17.4953 -17.4904 -17.4904 -17.4666 -17.4666 -17.4257 -17.4257
-17.4108 -17.4108 -7.3619 -7.3619 -7.1065 -7.1065 -7.1043 -7.1043
-5.5683 -5.5683 -5.4383 -5.4383 -4.7521 -4.7521 -4.7086 -4.7086
-4.5821 -4.5821 -4.5567 -4.5567 -0.9515 -0.9515 -0.5459 -0.5459
-0.4186 -0.4186 0.0923 0.0923 0.1294 0.1294 0.1981 0.1981
0.2022 0.2022 0.2898 0.2898 0.3029 0.3029 1.4358 1.4358
1.4434 1.4434 1.4578 1.4578 1.4809 1.4809 1.5938 1.5938
1.6328 1.6328 1.9373 1.9373 1.9626 1.9626 2.0192 2.0192
4.3037 4.3037 4.3381 4.3381 4.4321 4.4321 5.8553 5.8553
5.8972 5.8972 9.3988 9.3988 11.5281 11.5281 11.6441 11.6441
12.0051 12.0051 12.2503 12.2503 12.2807 12.2807 12.2814 12.2814
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13937 PWs) bands (ev):
-87.5830 -87.5830 -53.2364 -53.2364 -51.4960 -51.4960 -51.4959 -51.4959
-23.6136 -23.6136 -20.7779 -20.7779 -20.7592 -20.7592 -17.9103 -17.9103
-17.4893 -17.4893 -17.4837 -17.4837 -17.4675 -17.4675 -17.4267 -17.4267
-17.4166 -17.4166 -7.3605 -7.3605 -7.1090 -7.1090 -7.1024 -7.1024
-5.5169 -5.5169 -5.4489 -5.4489 -4.7016 -4.7016 -4.6243 -4.6243
-4.6013 -4.6013 -4.5554 -4.5554 -0.8506 -0.8506 -0.4911 -0.4911
-0.4378 -0.4378 0.0144 0.0144 0.1092 0.1092 0.1743 0.1743
0.1987 0.1987 0.2274 0.2274 0.2485 0.2485 1.3166 1.3166
1.3708 1.3708 1.4207 1.4207 1.5055 1.5055 1.5322 1.5322
1.5778 1.5778 1.8739 1.8739 1.8997 1.8997 1.9866 1.9866
4.3102 4.3102 4.3540 4.3540 4.4481 4.4481 5.8908 5.8908
5.8915 5.8915 10.1904 10.1904 11.7381 11.7381 11.8938 11.8938
11.9923 11.9923 12.1653 12.1653 12.5316 12.5316 12.6246 12.6247
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13958 PWs) bands (ev):
-87.5832 -87.5832 -53.2364 -53.2364 -51.4960 -51.4960 -51.4960 -51.4960
-23.6134 -23.6134 -20.7692 -20.7692 -20.7664 -20.7664 -17.9191 -17.9191
-17.4849 -17.4849 -17.4740 -17.4740 -17.4682 -17.4682 -17.4308 -17.4308
-17.4217 -17.4217 -7.3611 -7.3611 -7.1124 -7.1124 -7.1014 -7.1014
-5.4838 -5.4838 -5.4657 -5.4657 -4.6534 -4.6534 -4.6348 -4.6348
-4.5849 -4.5849 -4.5640 -4.5640 -0.7759 -0.7759 -0.4854 -0.4854
-0.3807 -0.3807 0.0331 0.0331 0.0453 0.0453 0.1238 0.1238
0.1591 0.1591 0.1925 0.1925 0.2419 0.2419 1.2907 1.2907
1.3590 1.3590 1.3704 1.3704 1.4905 1.4905 1.5224 1.5224
1.5424 1.5424 1.8709 1.8709 1.9016 1.9016 1.9367 1.9367
4.3292 4.3292 4.3490 4.3490 4.4497 4.4497 5.8756 5.8756
5.9423 5.9423 10.8802 10.8802 11.2446 11.2446 11.9928 11.9928
12.2702 12.2702 12.3604 12.3604 12.6658 12.6659 12.6768 12.6768
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13927 PWs) bands (ev):
-87.5829 -87.5829 -53.2364 -53.2364 -51.4960 -51.4960 -51.4959 -51.4959
-23.6138 -23.6138 -20.7808 -20.7808 -20.7577 -20.7577 -17.9074 -17.9074
-17.4930 -17.4930 -17.4719 -17.4719 -17.4667 -17.4667 -17.4325 -17.4325
-17.4175 -17.4175 -7.3627 -7.3627 -7.1116 -7.1116 -7.1030 -7.1030
-5.5352 -5.5352 -5.4456 -5.4456 -4.7139 -4.7139 -4.6616 -4.6616
-4.5948 -4.5948 -4.5585 -4.5585 -0.8578 -0.8578 -0.4672 -0.4672
-0.3812 -0.3812 0.0623 0.0623 0.0736 0.0736 0.1675 0.1675
0.1744 0.1744 0.1886 0.1886 0.2904 0.2904 1.3294 1.3294
1.3973 1.3973 1.4351 1.4351 1.5020 1.5020 1.5434 1.5434
1.5835 1.5835 1.9184 1.9184 1.9474 1.9474 1.9661 1.9661
4.3230 4.3230 4.3396 4.3396 4.4394 4.4394 5.8717 5.8717
5.9413 5.9413 9.8791 9.8791 11.7382 11.7382 11.9698 11.9698
11.9988 11.9988 12.1572 12.1572 12.4544 12.4544 12.4817 12.4817
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13945 PWs) bands (ev):
-87.5831 -87.5831 -53.2364 -53.2364 -51.4960 -51.4960 -51.4960 -51.4960
-23.6136 -23.6136 -20.7753 -20.7753 -20.7621 -20.7621 -17.9174 -17.9174
-17.4754 -17.4754 -17.4701 -17.4701 -17.4654 -17.4654 -17.4321 -17.4321
-17.4318 -17.4318 -7.3647 -7.3647 -7.1157 -7.1157 -7.1043 -7.1043
-5.5099 -5.5099 -5.4582 -5.4582 -4.6817 -4.6817 -4.6297 -4.6297
-4.6130 -4.6130 -4.5710 -4.5710 -0.7355 -0.7355 -0.3839 -0.3839
-0.3783 -0.3783 -0.0015 -0.0015 0.0439 0.0439 0.1608 0.1608
0.1661 0.1661 0.1933 0.1933 0.1948 0.1948 1.2430 1.2430
1.3525 1.3525 1.3586 1.3586 1.5284 1.5284 1.5600 1.5600
1.5730 1.5730 1.9046 1.9046 1.9339 1.9339 1.9521 1.9521
4.3258 4.3258 4.3458 4.3458 4.4446 4.4446 5.9409 5.9409
5.9418 5.9418 10.2942 10.2942 11.4585 11.4585 12.1075 12.1075
12.1248 12.1248 12.4064 12.4064 12.4942 12.4942 12.5023 12.5023
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13937 PWs) bands (ev):
-87.5830 -87.5830 -53.2364 -53.2364 -51.4960 -51.4960 -51.4959 -51.4959
-23.6136 -23.6136 -20.7779 -20.7779 -20.7592 -20.7592 -17.9103 -17.9103
-17.4893 -17.4893 -17.4837 -17.4837 -17.4675 -17.4675 -17.4267 -17.4267
-17.4166 -17.4166 -7.3605 -7.3605 -7.1090 -7.1090 -7.1024 -7.1024
-5.5169 -5.5169 -5.4489 -5.4489 -4.7016 -4.7016 -4.6243 -4.6243
-4.6013 -4.6013 -4.5554 -4.5554 -0.8506 -0.8506 -0.4911 -0.4911
-0.4378 -0.4378 0.0144 0.0144 0.1092 0.1092 0.1743 0.1743
0.1987 0.1987 0.2274 0.2274 0.2485 0.2485 1.3166 1.3166
1.3708 1.3708 1.4207 1.4207 1.5055 1.5055 1.5322 1.5322
1.5778 1.5778 1.8739 1.8739 1.8997 1.8997 1.9866 1.9866
4.3102 4.3102 4.3540 4.3540 4.4481 4.4481 5.8908 5.8908
5.8915 5.8915 10.1904 10.1904 11.7381 11.7381 11.8938 11.8938
11.9923 11.9923 12.1653 12.1653 12.5316 12.5317 12.6246 12.6246
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13952 PWs) bands (ev):
-87.5831 -87.5831 -53.2364 -53.2364 -51.4960 -51.4960 -51.4960 -51.4960
-23.6134 -23.6134 -20.7760 -20.7760 -20.7590 -20.7590 -17.9073 -17.9073
-17.4982 -17.4982 -17.4933 -17.4933 -17.4787 -17.4787 -17.4148 -17.4148
-17.4094 -17.4094 -7.3544 -7.3544 -7.1038 -7.1038 -7.0959 -7.0959
-5.4987 -5.4987 -5.4478 -5.4478 -4.6963 -4.6963 -4.6051 -4.6051
-4.5716 -4.5716 -4.5416 -4.5416 -0.9284 -0.9284 -0.5722 -0.5722
-0.5457 -0.5457 -0.0878 -0.0878 0.1917 0.1917 0.2157 0.2157
0.2439 0.2439 0.2730 0.2730 0.2745 0.2745 1.3242 1.3242
1.3782 1.3782 1.4493 1.4493 1.4676 1.4676 1.5566 1.5566
1.5883 1.5883 1.7972 1.7972 1.8230 1.8230 2.0116 2.0116
4.2843 4.2843 4.3733 4.3733 4.4628 4.4628 5.7959 5.7959
5.8597 5.8597 10.5722 10.5722 11.6553 11.6553 11.8575 11.8575
11.9647 11.9647 12.1602 12.1602 12.6270 12.6270 12.6290 12.6290
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13940 PWs) bands (ev):
-87.5830 -87.5830 -53.2364 -53.2364 -51.4960 -51.4960 -51.4959 -51.4959
-23.6133 -23.6133 -20.7715 -20.7715 -20.7626 -20.7626 -17.9132 -17.9132
-17.4921 -17.4921 -17.4862 -17.4862 -17.4844 -17.4844 -17.4157 -17.4157
-17.4130 -17.4130 -7.3548 -7.3548 -7.1063 -7.1063 -7.0949 -7.0949
-5.4812 -5.4812 -5.4550 -5.4550 -4.6711 -4.6711 -4.6175 -4.6175
-4.5526 -4.5526 -4.5450 -4.5450 -0.8830 -0.8830 -0.6058 -0.6058
-0.4909 -0.4909 -0.0657 -0.0657 0.1453 0.1453 0.2009 0.2009
0.2030 0.2030 0.2353 0.2353 0.2886 0.2886 1.3707 1.3707
1.3730 1.3730 1.4214 1.4214 1.4754 1.4754 1.4886 1.4886
1.5499 1.5499 1.7980 1.7980 1.8240 1.8240 1.9836 1.9836
4.3009 4.3009 4.3690 4.3690 4.4615 4.4615 5.7882 5.7882
5.8921 5.8921 11.0646 11.0646 11.4345 11.4345 11.8448 11.8448
12.1244 12.1244 12.2206 12.2206 12.7236 12.7236 12.8201 12.8201
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13958 PWs) bands (ev):
-87.5832 -87.5832 -53.2364 -53.2364 -51.4960 -51.4960 -51.4960 -51.4960
-23.6134 -23.6134 -20.7692 -20.7692 -20.7664 -20.7664 -17.9191 -17.9191
-17.4849 -17.4849 -17.4740 -17.4740 -17.4682 -17.4682 -17.4308 -17.4308
-17.4217 -17.4217 -7.3611 -7.3611 -7.1124 -7.1124 -7.1014 -7.1014
-5.4838 -5.4838 -5.4657 -5.4657 -4.6534 -4.6534 -4.6348 -4.6348
-4.5849 -4.5849 -4.5640 -4.5640 -0.7759 -0.7759 -0.4854 -0.4854
-0.3807 -0.3807 0.0331 0.0331 0.0453 0.0453 0.1238 0.1238
0.1591 0.1591 0.1925 0.1925 0.2419 0.2419 1.2907 1.2907
1.3590 1.3590 1.3704 1.3704 1.4905 1.4905 1.5224 1.5224
1.5424 1.5424 1.8709 1.8709 1.9016 1.9016 1.9367 1.9367
4.3292 4.3292 4.3490 4.3490 4.4497 4.4497 5.8756 5.8756
5.9423 5.9423 10.8802 10.8802 11.2446 11.2446 11.9928 11.9928
12.2702 12.2702 12.3604 12.3604 12.6658 12.6659 12.6768 12.6768
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13937 PWs) bands (ev):
-87.5830 -87.5830 -53.2364 -53.2364 -51.4960 -51.4960 -51.4959 -51.4959
-23.6136 -23.6136 -20.7779 -20.7779 -20.7592 -20.7592 -17.9103 -17.9103
-17.4893 -17.4893 -17.4837 -17.4837 -17.4675 -17.4675 -17.4267 -17.4267
-17.4166 -17.4166 -7.3605 -7.3605 -7.1090 -7.1090 -7.1024 -7.1024
-5.5169 -5.5169 -5.4489 -5.4489 -4.7016 -4.7016 -4.6243 -4.6243
-4.6013 -4.6013 -4.5554 -4.5554 -0.8506 -0.8506 -0.4911 -0.4911
-0.4378 -0.4378 0.0144 0.0144 0.1092 0.1092 0.1743 0.1743
0.1987 0.1987 0.2274 0.2274 0.2485 0.2485 1.3166 1.3166
1.3708 1.3708 1.4207 1.4207 1.5055 1.5055 1.5322 1.5322
1.5778 1.5778 1.8739 1.8739 1.8997 1.8997 1.9866 1.9866
4.3102 4.3102 4.3540 4.3540 4.4481 4.4481 5.8908 5.8908
5.8915 5.8915 10.1904 10.1904 11.7381 11.7381 11.8938 11.8938
11.9923 11.9923 12.1653 12.1653 12.5317 12.5317 12.6247 12.6247
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13927 PWs) bands (ev):
-87.5829 -87.5829 -53.2364 -53.2364 -51.4960 -51.4960 -51.4959 -51.4959
-23.6138 -23.6138 -20.7808 -20.7808 -20.7577 -20.7577 -17.9074 -17.9074
-17.4930 -17.4930 -17.4719 -17.4719 -17.4667 -17.4667 -17.4325 -17.4325
-17.4175 -17.4175 -7.3627 -7.3627 -7.1116 -7.1116 -7.1030 -7.1030
-5.5352 -5.5352 -5.4456 -5.4456 -4.7139 -4.7139 -4.6616 -4.6616
-4.5948 -4.5948 -4.5585 -4.5585 -0.8578 -0.8578 -0.4672 -0.4672
-0.3812 -0.3812 0.0623 0.0623 0.0736 0.0736 0.1675 0.1675
0.1744 0.1744 0.1886 0.1886 0.2904 0.2904 1.3294 1.3294
1.3973 1.3973 1.4351 1.4351 1.5020 1.5020 1.5434 1.5434
1.5835 1.5835 1.9184 1.9184 1.9474 1.9474 1.9661 1.9661
4.3230 4.3230 4.3396 4.3396 4.4394 4.4394 5.8717 5.8717
5.9413 5.9413 9.8791 9.8791 11.7382 11.7382 11.9698 11.9698
11.9988 11.9988 12.1572 12.1572 12.4544 12.4544 12.4817 12.4817
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13915 PWs) bands (ev):
-87.5828 -87.5828 -53.2363 -53.2363 -51.4959 -51.4959 -51.4959 -51.4959
-23.6133 -23.6133 -20.7709 -20.7709 -20.7638 -20.7638 -17.9155 -17.9155
-17.4931 -17.4931 -17.4824 -17.4824 -17.4730 -17.4730 -17.4251 -17.4251
-17.4131 -17.4131 -7.3572 -7.3572 -7.1086 -7.1086 -7.0974 -7.0974
-5.4844 -5.4844 -5.4567 -5.4567 -4.6658 -4.6658 -4.6224 -4.6224
-4.5688 -4.5688 -4.5491 -4.5491 -0.8522 -0.8522 -0.5741 -0.5741
-0.4184 -0.4184 -0.0016 -0.0016 0.0914 0.0914 0.1022 0.1022
0.2038 0.2038 0.2407 0.2407 0.2794 0.2794 1.3459 1.3459
1.3904 1.3904 1.4142 1.4142 1.4737 1.4737 1.4904 1.4904
1.5236 1.5236 1.8066 1.8066 1.8913 1.8913 1.9528 1.9528
4.3193 4.3193 4.3568 4.3568 4.4566 4.4566 5.8132 5.8132
5.9201 5.9201 10.9135 10.9135 11.5109 11.5109 11.8609 11.8609
12.1873 12.1873 12.3779 12.3779 12.5862 12.5862 12.7150 12.7150
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13958 PWs) bands (ev):
-87.5832 -87.5832 -53.2364 -53.2364 -51.4960 -51.4960 -51.4960 -51.4960
-23.6134 -23.6134 -20.7692 -20.7692 -20.7664 -20.7664 -17.9191 -17.9191
-17.4849 -17.4849 -17.4740 -17.4740 -17.4682 -17.4682 -17.4308 -17.4308
-17.4217 -17.4217 -7.3611 -7.3611 -7.1124 -7.1124 -7.1014 -7.1014
-5.4838 -5.4838 -5.4657 -5.4657 -4.6534 -4.6534 -4.6348 -4.6348
-4.5849 -4.5849 -4.5640 -4.5640 -0.7759 -0.7759 -0.4854 -0.4854
-0.3807 -0.3807 0.0331 0.0331 0.0453 0.0453 0.1238 0.1238
0.1591 0.1591 0.1925 0.1925 0.2419 0.2419 1.2907 1.2907
1.3590 1.3590 1.3704 1.3704 1.4905 1.4905 1.5224 1.5224
1.5424 1.5424 1.8709 1.8709 1.9016 1.9016 1.9367 1.9367
4.3292 4.3292 4.3490 4.3490 4.4497 4.4497 5.8756 5.8756
5.9423 5.9423 10.8802 10.8802 11.2446 11.2446 11.9928 11.9928
12.2702 12.2702 12.3604 12.3604 12.6658 12.6659 12.6768 12.6768
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13915 PWs) bands (ev):
-87.5828 -87.5828 -53.2363 -53.2363 -51.4959 -51.4959 -51.4959 -51.4959
-23.6133 -23.6133 -20.7709 -20.7709 -20.7638 -20.7638 -17.9155 -17.9155
-17.4931 -17.4931 -17.4824 -17.4824 -17.4730 -17.4730 -17.4251 -17.4251
-17.4131 -17.4131 -7.3572 -7.3572 -7.1086 -7.1086 -7.0974 -7.0974
-5.4844 -5.4844 -5.4567 -5.4567 -4.6658 -4.6658 -4.6224 -4.6224
-4.5688 -4.5688 -4.5491 -4.5491 -0.8522 -0.8522 -0.5741 -0.5741
-0.4184 -0.4184 -0.0016 -0.0016 0.0914 0.0914 0.1022 0.1022
0.2038 0.2038 0.2407 0.2407 0.2794 0.2794 1.3459 1.3459
1.3904 1.3904 1.4142 1.4142 1.4737 1.4737 1.4904 1.4904
1.5236 1.5236 1.8066 1.8066 1.8913 1.8913 1.9528 1.9528
4.3193 4.3193 4.3568 4.3568 4.4566 4.4566 5.8132 5.8132
5.9201 5.9201 10.9135 10.9135 11.5109 11.5109 11.8609 11.8609
12.1873 12.1873 12.3779 12.3779 12.5862 12.5862 12.7150 12.7150
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 13940 PWs) bands (ev):
-87.5830 -87.5830 -53.2364 -53.2364 -51.4960 -51.4960 -51.4959 -51.4959
-23.6133 -23.6133 -20.7715 -20.7715 -20.7626 -20.7626 -17.9132 -17.9132
-17.4921 -17.4921 -17.4862 -17.4862 -17.4844 -17.4844 -17.4157 -17.4157
-17.4130 -17.4130 -7.3548 -7.3548 -7.1063 -7.1063 -7.0949 -7.0949
-5.4812 -5.4812 -5.4550 -5.4550 -4.6711 -4.6711 -4.6175 -4.6175
-4.5526 -4.5526 -4.5450 -4.5450 -0.8830 -0.8830 -0.6058 -0.6058
-0.4909 -0.4909 -0.0657 -0.0657 0.1453 0.1453 0.2009 0.2009
0.2030 0.2030 0.2353 0.2353 0.2886 0.2886 1.3707 1.3707
1.3730 1.3730 1.4214 1.4214 1.4754 1.4754 1.4886 1.4886
1.5499 1.5499 1.7980 1.7980 1.8240 1.8240 1.9836 1.9836
4.3009 4.3009 4.3690 4.3690 4.4615 4.4615 5.7882 5.7882
5.8921 5.8921 11.0646 11.0646 11.4345 11.4345 11.8448 11.8448
12.1244 12.1244 12.2206 12.2206 12.7236 12.7236 12.8201 12.8201
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 4.9991 ev
! total energy = -751.29578886 Ry
Harris-Foulkes estimate = -751.29578886 Ry
estimated scf accuracy < 1.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -525.05343503 Ry
hartree contribution = 302.49356217 Ry
xc contribution = -136.73219416 Ry
ewald contribution = -392.00372184 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 10 iterations
Writing output data file KRb2CoF6.save
init_run : 3.56s CPU 3.79s WALL ( 1 calls)
electrons : 106.98s CPU 108.46s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.13s CPU 3.26s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 91.88s CPU 93.04s WALL ( 10 calls)
sum_band : 13.93s CPU 14.04s WALL ( 10 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls)
v_h : 0.01s CPU 0.01s WALL ( 11 calls)
v_xc : 0.06s CPU 0.07s WALL ( 11 calls)
newd : 1.10s CPU 1.15s WALL ( 11 calls)
mix_rho : 0.06s CPU 0.06s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.40s CPU 0.38s WALL ( 399 calls)
cegterg : 87.76s CPU 88.38s WALL ( 190 calls)
Called by sum_band:
sum_band:bec : 0.80s CPU 0.81s WALL ( 190 calls)
addusdens : 0.84s CPU 0.86s WALL ( 10 calls)
Called by *egterg:
h_psi : 57.80s CPU 58.27s WALL ( 968 calls)
s_psi : 3.22s CPU 3.29s WALL ( 968 calls)
g_psi : 0.14s CPU 0.15s WALL ( 759 calls)
cdiaghg : 16.10s CPU 16.19s WALL ( 949 calls)
cegterg:over : 4.10s CPU 4.11s WALL ( 759 calls)
cegterg:upda : 4.02s CPU 4.03s WALL ( 759 calls)
cegterg:last : 1.35s CPU 1.37s WALL ( 190 calls)
cdiaghg:chol : 0.93s CPU 0.97s WALL ( 949 calls)
cdiaghg:inve : 0.76s CPU 0.72s WALL ( 949 calls)
cdiaghg:para : 1.36s CPU 1.28s WALL ( 1898 calls)
Called by h_psi:
h_psi:vloc : 49.83s CPU 50.27s WALL ( 968 calls)
h_psi:vnl : 7.66s CPU 7.70s WALL ( 968 calls)
add_vuspsi : 3.81s CPU 3.84s WALL ( 968 calls)
General routines
calbec : 5.29s CPU 5.29s WALL ( 1158 calls)
fft : 0.10s CPU 0.10s WALL ( 205 calls)
fftw : 56.27s CPU 56.73s WALL ( 242440 calls)
Parallel routines
fft_scatter : 17.48s CPU 17.44s WALL ( 242645 calls)
PWSCF : 1m56.59s CPU 2m 0.42s WALL
This run was terminated on: 17:15:51 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=