Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:46
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 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 69 21 6 5107 869 140
Max 70 22 7 5116 898 149
Sum 2509 777 233 184019 31789 5161
bravais-lattice index = 14
lattice parameter (alat) = 6.9825 a.u.
unit-cell volume = 664.4788 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 3
number of electrons = 42.00
number of Kohn-Sham states= 50
kinetic-energy cutoff = 50.0000 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)= 6.982538 celldm(2)= 1.000000 celldm(3)= 1.951827
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.951827 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 0.512341 )
PseudoPot. # 1 for Zr read from file:
/users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF
MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1225 points, 4 beta functions with:
l(1) = 1
l(2) = 1
l(3) = 2
l(4) = 2
PseudoPot. # 2 for Si read from file:
/users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: b835890840a210e39275f4497a2439d5
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1141 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
Zr 4.00 91.22400 Zr( 1.00)
Si 4.00 28.08550 Si( 1.00)
V 13.00 50.94150 V( 1.00)
16 Sym. Ops., with inversion, found (12 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 [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 )
( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
double point group D_4h(4/mmm)
there are 14 classes and 4 irreducible representations
the character table:
E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h
-C2 -2C2' -2C2' -s_h
G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00
G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00
G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00
G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00
2s_v 2s_d
-2s_v -2s_d
G_6+ 0.00 0.00
G_7+ 0.00 0.00
G_6- 0.00 0.00
G_7- 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C4 7 8
90 deg rotation - cart. axis [0,0,-1]
-2C4 -7 -8
90 deg rotation - cart. axis [0,0,-1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
2C2'-2C2' 3 -3 4 -4
180 deg rotation - cart. axis [0,1,0]
2C2''-2C2' 5 -5 6 -6
180 deg rotation - cart. axis [1,1,0]
i 9
inversion
-i -9
inversion E
2S4 15 16
inv. 90 deg rotation - cart. axis [0,0,-1]
-2S4 -15 -16
inv. 90 deg rotation - cart. axis [0,0,-1] E
s_h -s_h 10 -10
inv. 180 deg rotation - cart. axis [0,0,1]
2s_v-2s_v 11 -11 12 -12
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d-2s_d 13 -13 14 -14
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.1707802), wk = 0.0185185
k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370
k( 4) = ( 0.0000000 0.1666667 0.1707802), wk = 0.0740741
k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370
k( 6) = ( 0.0000000 0.3333333 0.1707802), wk = 0.0740741
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185
k( 8) = ( 0.0000000 -0.5000000 0.1707802), wk = 0.0370370
k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370
k( 10) = ( 0.1666667 0.1666667 0.1707802), wk = 0.0740741
k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741
k( 12) = ( 0.1666667 0.3333333 0.1707802), wk = 0.1481481
k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370
k( 14) = ( 0.1666667 -0.5000000 0.1707802), wk = 0.0740741
k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370
k( 16) = ( 0.3333333 0.3333333 0.1707802), wk = 0.0740741
k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370
k( 18) = ( 0.3333333 -0.5000000 0.1707802), wk = 0.0740741
k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593
k( 20) = ( -0.5000000 -0.5000000 0.1707802), wk = 0.0185185
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185
k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370
k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370
k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741
k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185
k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370
k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370
k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741
k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741
k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481
k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370
k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741
k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370
k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370
k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741
k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593
k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185
Dense grid: 184019 G-vectors FFT dimensions: ( 60, 60, 120)
Smooth grid: 31789 G-vectors FFT dimensions: ( 32, 32, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.20 Mb ( 256, 50)
NL pseudopotentials 0.33 Mb ( 128, 168)
Each V/rho on FFT grid 0.22 Mb ( 14400)
Each G-vector array 0.04 Mb ( 5109)
G-vector shells 0.02 Mb ( 2425)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.78 Mb ( 256, 200)
Each subspace H/S matrix 0.04 Mb ( 50, 50)
Each <psi_i|beta_j> matrix 0.26 Mb ( 168, 2, 50)
Arrays for rho mixing 1.76 Mb ( 14400, 8)
Initial potential from superposition of free atoms
starting charge 41.99275, renormalised to 42.00000
Starting wfc are 92 randomized atomic wfcs
total cpu time spent up to now is 3.6 secs
per-process dynamical memory: 39.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.80E-04, avg # of iterations = 2.4
total cpu time spent up to now is 7.4 secs
total energy = -333.65337007 Ry
Harris-Foulkes estimate = -333.89878950 Ry
estimated scf accuracy < 0.32817465 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.81E-04, avg # of iterations = 7.5
total cpu time spent up to now is 11.1 secs
total energy = -332.66814969 Ry
Harris-Foulkes estimate = -334.71815754 Ry
estimated scf accuracy < 15.03150967 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.81E-04, avg # of iterations = 7.5
total cpu time spent up to now is 14.8 secs
total energy = -333.77242634 Ry
Harris-Foulkes estimate = -333.90472240 Ry
estimated scf accuracy < 0.78517392 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.81E-04, avg # of iterations = 3.0
total cpu time spent up to now is 16.9 secs
total energy = -333.82542061 Ry
Harris-Foulkes estimate = -333.83275804 Ry
estimated scf accuracy < 0.04404088 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-04, avg # of iterations = 5.8
total cpu time spent up to now is 19.7 secs
total energy = -333.83399277 Ry
Harris-Foulkes estimate = -333.83454191 Ry
estimated scf accuracy < 0.00358130 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 8.53E-06, avg # of iterations = 10.3
total cpu time spent up to now is 23.8 secs
total energy = -333.83466560 Ry
Harris-Foulkes estimate = -333.83479416 Ry
estimated scf accuracy < 0.00079151 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.88E-06, avg # of iterations = 8.1
total cpu time spent up to now is 26.7 secs
total energy = -333.83475846 Ry
Harris-Foulkes estimate = -333.83475987 Ry
estimated scf accuracy < 0.00000635 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-08, avg # of iterations = 8.1
total cpu time spent up to now is 30.5 secs
total energy = -333.83478179 Ry
Harris-Foulkes estimate = -333.83478232 Ry
estimated scf accuracy < 0.00000207 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.93E-09, avg # of iterations = 3.4
total cpu time spent up to now is 32.6 secs
total energy = -333.83478189 Ry
Harris-Foulkes estimate = -333.83478202 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.14E-10, avg # of iterations = 5.1
total cpu time spent up to now is 35.6 secs
total energy = -333.83478202 Ry
Harris-Foulkes estimate = -333.83478207 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.20E-10, avg # of iterations = 3.0
total cpu time spent up to now is 37.7 secs
total energy = -333.83478205 Ry
Harris-Foulkes estimate = -333.83478205 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.05E-11, avg # of iterations = 4.5
total cpu time spent up to now is 40.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3943 PWs) bands (ev):
-52.6354 -52.6354 -52.4803 -52.4803 -27.1093 -27.1093 -26.8583 -26.8583
-26.3623 -26.3623 -26.1686 -26.1686 -26.0667 -26.0667 -25.8499 -25.8499
1.6193 1.6193 2.9827 2.9827 6.3797 6.3797 8.1489 8.1489
9.1769 9.1769 9.1832 9.1832 9.1955 9.1955 9.3307 9.3307
9.7726 9.7726 10.3995 10.3995 11.2761 11.2761 11.3751 11.3751
11.4050 11.4050 12.3542 12.3542 12.4114 12.4114 12.6695 12.6695
12.9696 12.9696
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 0.2078 0.2078 0.0002 0.0002
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 0.1708 ( 3979 PWs) bands (ev):
-52.6354 -52.6354 -52.4803 -52.4803 -27.1093 -27.1093 -26.8583 -26.8583
-26.3624 -26.3624 -26.1686 -26.1686 -26.0667 -26.0667 -25.8499 -25.8499
1.9033 1.9033 2.5831 2.5831 6.5278 6.5278 7.7305 7.7305
9.2597 9.2597 9.2744 9.2744 9.4115 9.4115 9.7815 9.7815
9.7882 9.7882 10.4725 10.4725 10.6162 10.6162 11.0919 11.0919
11.1309 11.1309 12.5647 12.5647 12.5789 12.5789 12.6418 12.6418
13.1476 13.1476
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
0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1667-0.0000 ( 3956 PWs) bands (ev):
-52.6249 -52.6249 -52.4906 -52.4906 -27.0881 -27.0881 -26.8688 -26.8688
-26.3310 -26.3310 -26.1686 -26.1686 -26.0824 -26.0824 -25.8873 -25.8873
1.9281 1.9281 3.1812 3.1812 6.6741 6.6741 8.2560 8.2560
8.6337 8.6337 8.8683 8.8683 9.1633 9.1633 9.3862 9.3862
9.9789 9.9789 10.4969 10.4969 11.0277 11.0277 11.2304 11.2304
11.3212 11.3212 11.8595 11.8595 12.1071 12.1071 12.1325 12.1325
13.1289 13.2050
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 0.8829 0.8829
0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1667 0.1708 ( 3949 PWs) bands (ev):
-52.6249 -52.6249 -52.4906 -52.4906 -27.0881 -27.0881 -26.8688 -26.8688
-26.3310 -26.3310 -26.1686 -26.1686 -26.0824 -26.0824 -25.8873 -25.8873
2.1919 2.1919 2.8261 2.8261 6.8161 6.8161 7.7344 7.7344
8.6663 8.6663 9.1993 9.1993 9.3207 9.3207 9.8380 9.8380
9.9653 9.9653 10.1842 10.1842 10.5299 10.5299 10.5579 10.5579
11.8304 11.8304 12.0307 12.0307 12.3683 12.3683 12.7779 12.7779
12.9241 12.9242
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3333-0.0000 ( 3958 PWs) bands (ev):
-52.5963 -52.5963 -52.5187 -52.5187 -27.0321 -27.0321 -26.9031 -26.9031
-26.2434 -26.2434 -26.1647 -26.1647 -26.1178 -26.1178 -25.9871 -25.9871
2.7471 2.7471 3.6131 3.6131 7.0759 7.0759 7.4449 7.4449
8.0777 8.0777 8.8238 8.8238 9.1473 9.1473 9.7127 9.7127
9.9795 9.9795 10.4724 10.4724 10.5231 10.5231 10.8418 10.8418
10.9297 10.9297 11.8033 11.8033 11.8334 11.8334 12.4212 12.4212
12.6337 12.6337
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3333 0.1708 ( 3961 PWs) bands (ev):
-52.5963 -52.5963 -52.5187 -52.5187 -27.0321 -27.0321 -26.9031 -26.9031
-26.2434 -26.2434 -26.1647 -26.1647 -26.1178 -26.1178 -25.9871 -25.9871
2.9420 2.9420 3.4107 3.4107 6.8906 6.8906 7.3861 7.3861
7.9653 7.9653 9.0143 9.0143 9.3449 9.3449 9.8105 9.8105
9.9202 9.9202 10.1273 10.1273 10.5155 10.5155 10.8971 10.8971
11.2784 11.2784 11.7975 11.7975 12.1795 12.1795 12.5591 12.5591
12.6123 12.6123
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
0.1809 0.1809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5000 0.0000 ( 3968 PWs) bands (ev):
-52.5574 -52.5574 -52.5574 -52.5574 -26.9622 -26.9622 -26.9622 -26.9622
-26.1502 -26.1502 -26.1502 -26.1502 -26.1174 -26.1174 -26.1174 -26.1174
3.6009 3.6009 3.6009 3.6009 6.7565 6.7565 6.7565 6.7565
8.6862 8.6862 8.6862 8.6862 9.3385 9.3385 9.3385 9.3385
10.0901 10.0901 10.0901 10.0901 10.7385 10.7385 10.7385 10.7385
11.2645 11.2645 11.2645 11.2645 12.1024 12.1024 12.1024 12.1024
12.4990 12.4990
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
0.3814 0.3814 0.3814 0.3814 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5000 0.1708 ( 3972 PWs) bands (ev):
-52.5574 -52.5574 -52.5574 -52.5574 -26.9622 -26.9622 -26.9622 -26.9622
-26.1502 -26.1502 -26.1502 -26.1502 -26.1174 -26.1174 -26.1174 -26.1174
3.6453 3.6453 3.6453 3.6453 6.5390 6.5390 6.5390 6.5390
8.7892 8.7892 8.7892 8.7892 9.3998 9.3998 9.3998 9.3998
10.0099 10.0099 10.0099 10.0099 11.2323 11.2323 11.2323 11.2323
11.2813 11.2813 11.2813 11.2813 11.8213 11.8213 11.8213 11.8213
12.5034 12.5034
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 0.8681 0.8681 0.8681 0.8681
0.1518 0.1518 0.1518 0.1518 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.1667-0.0000 ( 3959 PWs) bands (ev):
-52.6157 -52.6157 -52.4994 -52.4994 -27.0761 -27.0761 -26.8821 -26.8821
-26.3091 -26.3091 -26.1568 -26.1568 -26.1124 -26.1124 -25.8988 -25.8988
2.2079 2.2079 3.3539 3.3539 6.9586 6.9586 8.4041 8.4041
8.4930 8.4930 8.7575 8.7575 8.9734 8.9734 9.1696 9.1696
10.1161 10.1161 10.2018 10.2018 10.4326 10.4326 10.8099 10.8099
11.3954 11.3954 11.6815 11.6815 12.1290 12.1290 12.4452 12.4452
13.1010 13.1011
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.1667 0.1708 ( 3946 PWs) bands (ev):
-52.6157 -52.6157 -52.4994 -52.4994 -27.0760 -27.0760 -26.8821 -26.8821
-26.3091 -26.3091 -26.1568 -26.1568 -26.1124 -26.1124 -25.8988 -25.8988
2.4522 2.4522 3.0386 3.0386 7.0635 7.0635 7.8324 7.8324
8.6450 8.6450 8.8749 8.8749 8.9894 8.9894 9.8111 9.8111
9.8724 9.8724 10.1034 10.1034 10.2624 10.2624 10.4883 10.4883
11.4687 11.4687 12.1611 12.1611 12.3024 12.3024 12.5720 12.5720
13.1092 13.1092
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.3333-0.0000 ( 3970 PWs) bands (ev):
-52.5909 -52.5909 -52.5237 -52.5237 -27.0388 -27.0388 -26.9221 -26.9221
-26.2656 -26.2656 -26.1723 -26.1723 -26.1094 -26.1094 -25.9450 -25.9450
2.9345 2.9345 3.7087 3.7087 7.3628 7.3628 7.6822 7.6822
7.9539 7.9539 8.7285 8.7285 8.9933 8.9933 9.2208 9.2208
9.9245 9.9245 10.1560 10.1560 10.5495 10.5495 10.5827 10.5827
10.8461 10.8461 11.8133 11.8133 12.1408 12.1408 12.4237 12.4237
12.9504 12.9505
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.3333 0.1708 ( 3962 PWs) bands (ev):
-52.5909 -52.5909 -52.5237 -52.5237 -27.0388 -27.0388 -26.9221 -26.9221
-26.2656 -26.2656 -26.1723 -26.1723 -26.1094 -26.1094 -25.9450 -25.9450
3.1135 3.1135 3.5253 3.5253 7.1974 7.1974 7.3357 7.3357
8.2012 8.2012 8.8865 8.8865 9.0736 9.0736 9.2577 9.2577
9.9637 9.9637 10.0993 10.0993 10.4399 10.4399 10.6776 10.6776
11.1511 11.1511 11.8276 11.8276 12.0458 12.0458 12.4855 12.4855
12.9055 12.9055
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
0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667-0.5000 0.0000 ( 3992 PWs) bands (ev):
-52.5571 -52.5571 -52.5571 -52.5571 -26.9817 -26.9817 -26.9808 -26.9808
-26.2257 -26.2257 -26.2227 -26.2227 -26.0266 -26.0266 -26.0247 -26.0247
3.6648 3.6648 3.6659 3.6659 7.0478 7.0478 7.0657 7.0657
8.3843 8.3843 8.3884 8.3884 9.3022 9.3022 9.3050 9.3050
10.0210 10.0210 10.0287 10.0287 10.5523 10.5523 10.5524 10.5524
11.1239 11.1239 11.1322 11.1322 12.4550 12.4551 12.4563 12.4564
12.6763 12.6774
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
0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667-0.5000 0.1708 ( 3972 PWs) bands (ev):
-52.5571 -52.5571 -52.5571 -52.5571 -26.9817 -26.9817 -26.9807 -26.9807
-26.2257 -26.2257 -26.2227 -26.2227 -26.0266 -26.0266 -26.0247 -26.0247
3.6981 3.6981 3.7005 3.7005 6.7827 6.7827 6.7915 6.7915
8.6671 8.6671 8.6815 8.6815 9.2712 9.2712 9.2752 9.2752
10.0136 10.0136 10.0240 10.0240 10.7172 10.7172 10.7219 10.7219
11.2103 11.2103 11.2128 11.2128 12.1630 12.1630 12.1638 12.1638
12.7907 12.7938
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
0.9707 0.9707 0.9650 0.9650 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.3333-0.0000 ( 3977 PWs) bands (ev):
-52.5762 -52.5762 -52.5374 -52.5374 -27.0421 -27.0421 -26.9696 -26.9696
-26.2818 -26.2818 -26.2399 -26.2399 -26.0156 -26.0156 -25.9137 -25.9137
3.3840 3.3840 3.8672 3.8672 7.5749 7.5749 7.9509 7.9509
8.0778 8.0778 8.0938 8.0938 8.7431 8.7431 9.1021 9.1021
9.9786 9.9786 10.0853 10.0853 10.3183 10.3183 10.5824 10.5824
10.7222 10.7222 11.2275 11.2275 12.6440 12.6440 12.6850 12.6850
12.8846 12.8846
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 0.9032 0.9032 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.3333 0.1708 ( 3968 PWs) bands (ev):
-52.5762 -52.5762 -52.5374 -52.5374 -27.0421 -27.0421 -26.9696 -26.9696
-26.2818 -26.2818 -26.2399 -26.2399 -26.0156 -26.0156 -25.9137 -25.9137
3.5042 3.5042 3.7508 3.7508 7.1014 7.1014 7.8346 7.8346
8.1564 8.1564 8.7710 8.7710 8.8903 8.8903 8.9272 8.9272
10.0117 10.0117 10.1371 10.1371 10.4103 10.4103 10.5529 10.5529
10.6512 10.6512 11.1229 11.1229 12.6261 12.6261 12.7942 12.7942
12.9411 12.9412
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333-0.5000 0.0000 ( 3966 PWs) bands (ev):
-52.5566 -52.5566 -52.5566 -52.5566 -27.0189 -27.0189 -27.0180 -27.0180
-26.2764 -26.2764 -26.2746 -26.2746 -25.9401 -25.9401 -25.9392 -25.9392
3.7906 3.7906 3.7916 3.7916 7.5198 7.5198 7.5494 7.5494
8.1422 8.1422 8.1492 8.1492 9.0113 9.0113 9.0132 9.0132
10.1613 10.1613 10.1774 10.1774 10.3927 10.3927 10.4004 10.4004
10.8310 10.8310 10.8425 10.8425 12.6704 12.6704 12.6758 12.6758
13.0892 13.0894
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333-0.5000 0.1708 ( 3972 PWs) bands (ev):
-52.5566 -52.5566 -52.5566 -52.5566 -27.0189 -27.0189 -27.0181 -27.0181
-26.2765 -26.2765 -26.2746 -26.2746 -25.9401 -25.9401 -25.9392 -25.9392
3.7946 3.7946 3.7968 3.7968 7.2211 7.2211 7.2292 7.2292
8.6102 8.6102 8.6321 8.6321 9.0470 9.0470 9.0502 9.0502
10.1634 10.1634 10.1845 10.1845 10.2871 10.2871 10.2910 10.2910
10.7469 10.7469 10.7528 10.7528 12.6244 12.6244 12.6249 12.6250
13.1114 13.1146
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.5000 0.0000 ( 3960 PWs) bands (ev):
-52.5563 -52.5563 -52.5563 -52.5563 -27.0367 -27.0367 -27.0367 -27.0367
-26.2915 -26.2915 -26.2915 -26.2915 -25.9068 -25.9068 -25.9068 -25.9068
3.8515 3.8515 3.8515 3.8515 7.5160 7.5160 7.5160 7.5160
8.4636 8.4636 8.4636 8.4636 8.6977 8.6977 8.6977 8.6977
10.2702 10.2702 10.2702 10.2702 10.5913 10.5913 10.5913 10.5913
10.6309 10.6309 10.6309 10.6309 12.5281 12.5281 12.5281 12.5281
13.2930 13.2930
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.5000 0.1708 ( 3952 PWs) bands (ev):
-52.5563 -52.5563 -52.5563 -52.5563 -27.0367 -27.0367 -27.0367 -27.0367
-26.2915 -26.2915 -26.2915 -26.2915 -25.9068 -25.9068 -25.9068 -25.9068
3.8368 3.8368 3.8368 3.8368 7.3914 7.3914 7.3914 7.3914
8.6980 8.6980 8.6980 8.6980 8.9187 8.9187 8.9187 8.9187
10.1788 10.1788 10.1788 10.1788 10.3479 10.3479 10.3479 10.3479
10.5396 10.5396 10.5396 10.5396 12.5549 12.5549 12.5550 12.5550
13.2898 13.2898
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 11.2579 ev
! total energy = -333.83478205 Ry
Harris-Foulkes estimate = -333.83478206 Ry
estimated scf accuracy < 1.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -243.46932870 Ry
hartree contribution = 140.24191743 Ry
xc contribution = -66.18889336 Ry
ewald contribution = -164.41813015 Ry
smearing contrib. (-TS) = -0.00034728 Ry
convergence has been achieved in 12 iterations
Writing output data file ZrVSi.save
init_run : 1.28s CPU 1.51s WALL ( 1 calls)
electrons : 33.95s CPU 36.63s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.79s CPU 0.82s WALL ( 1 calls)
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 27.18s CPU 27.69s WALL ( 13 calls)
sum_band : 4.86s CPU 5.94s WALL ( 13 calls)
v_of_rho : 0.12s CPU 0.13s WALL ( 13 calls)
v_h : 0.00s CPU 0.01s WALL ( 13 calls)
v_xc : 0.11s CPU 0.12s WALL ( 13 calls)
newd : 1.74s CPU 2.90s WALL ( 13 calls)
mix_rho : 0.08s CPU 0.07s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.09s WALL ( 540 calls)
cegterg : 25.81s CPU 26.21s WALL ( 260 calls)
Called by sum_band:
sum_band:bec : 1.09s CPU 1.11s WALL ( 260 calls)
addusdens : 1.20s CPU 2.24s WALL ( 13 calls)
Called by *egterg:
h_psi : 12.73s CPU 13.08s WALL ( 1699 calls)
s_psi : 1.18s CPU 1.20s WALL ( 1699 calls)
g_psi : 0.04s CPU 0.04s WALL ( 1419 calls)
cdiaghg : 9.70s CPU 9.71s WALL ( 1659 calls)
cegterg:over : 0.88s CPU 0.94s WALL ( 1419 calls)
cegterg:upda : 0.96s CPU 0.96s WALL ( 1419 calls)
cegterg:last : 0.36s CPU 0.37s WALL ( 317 calls)
cdiaghg:chol : 0.59s CPU 0.57s WALL ( 1659 calls)
cdiaghg:inve : 0.37s CPU 0.35s WALL ( 1659 calls)
cdiaghg:para : 0.52s CPU 0.58s WALL ( 3318 calls)
Called by h_psi:
h_psi:vloc : 9.67s CPU 9.92s WALL ( 1699 calls)
h_psi:vnl : 3.04s CPU 3.11s WALL ( 1699 calls)
add_vuspsi : 1.52s CPU 1.54s WALL ( 1699 calls)
General routines
calbec : 1.96s CPU 2.00s WALL ( 1959 calls)
fft : 0.26s CPU 0.28s WALL ( 397 calls)
ffts : 0.02s CPU 0.01s WALL ( 104 calls)
fftw : 9.33s CPU 9.69s WALL ( 190600 calls)
interpolate : 0.09s CPU 0.08s WALL ( 104 calls)
Parallel routines
fft_scatter : 5.02s CPU 5.27s WALL ( 191101 calls)
PWSCF : 37.86s CPU 42.36s WALL
This run was terminated on: 21:15:29 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=