Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:58
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
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 49 49 13 2881 2881 415
Max 50 50 14 2892 2892 426
Sum 1789 1789 497 103955 103955 15205
bravais-lattice index = 14
lattice parameter (alat) = 7.4153 a.u.
unit-cell volume = 736.1975 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 3
number of electrons = 36.00
number of Kohn-Sham states= 44
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 412.0000 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)= 7.415285 celldm(2)= 1.000000 celldm(3)= 1.805556
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 1.805556 )
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 0.553846 )
PseudoPot. # 1 for Li read from file:
/users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1017 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 Sr read from file:
/users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 971034ad0a3914f6282d12395b0824f8
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1221 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for N read from file:
/users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e87e56825df8daeb07642eb4d268bcfd
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1085 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
atomic species valence mass pseudopotential
Li 3.00 6.94100 Li( 1.00)
Sr 10.00 87.62000 Sr( 1.00)
N 5.00 14.00670 N( 1.00)
16 Sym. Ops., with inversion, found ( 8 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 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9027778 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9027778 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9027778 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9027778 )
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 )
( 0 1 0 )
( 0 0 -1 )
cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9027778 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9027778 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9027778 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9027778 )
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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020
k( 2) = ( 0.0000000 0.0000000 0.1384615), wk = 0.0102041
k( 3) = ( 0.0000000 0.0000000 -0.2769231), wk = 0.0051020
k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082
k( 5) = ( 0.0000000 0.1428571 0.1384615), wk = 0.0408163
k( 6) = ( 0.0000000 0.1428571 -0.2769231), wk = 0.0204082
k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082
k( 8) = ( 0.0000000 0.2857143 0.1384615), wk = 0.0408163
k( 9) = ( 0.0000000 0.2857143 -0.2769231), wk = 0.0204082
k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082
k( 11) = ( 0.0000000 0.4285714 0.1384615), wk = 0.0408163
k( 12) = ( 0.0000000 0.4285714 -0.2769231), wk = 0.0204082
k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082
k( 14) = ( 0.1428571 0.1428571 0.1384615), wk = 0.0408163
k( 15) = ( 0.1428571 0.1428571 -0.2769231), wk = 0.0204082
k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163
k( 17) = ( 0.1428571 0.2857143 0.1384615), wk = 0.0816327
k( 18) = ( 0.1428571 0.2857143 -0.2769231), wk = 0.0408163
k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163
k( 20) = ( 0.1428571 0.4285714 0.1384615), wk = 0.0816327
k( 21) = ( 0.1428571 0.4285714 -0.2769231), wk = 0.0408163
k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082
k( 23) = ( 0.2857143 0.2857143 0.1384615), wk = 0.0408163
k( 24) = ( 0.2857143 0.2857143 -0.2769231), wk = 0.0204082
k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163
k( 26) = ( 0.2857143 0.4285714 0.1384615), wk = 0.0816327
k( 27) = ( 0.2857143 0.4285714 -0.2769231), wk = 0.0408163
k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082
k( 29) = ( 0.4285714 0.4285714 0.1384615), wk = 0.0408163
k( 30) = ( 0.4285714 0.4285714 -0.2769231), wk = 0.0204082
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020
k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082
k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163
k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082
k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082
k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163
k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082
k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082
k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163
k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082
k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082
k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163
k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082
k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163
k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327
k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163
k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163
k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327
k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163
k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082
k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163
k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082
k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163
k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327
k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163
k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082
k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163
k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082
Dense grid: 103955 G-vectors FFT dimensions: ( 48, 48, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.49 Mb ( 724, 44)
NL pseudopotentials 0.68 Mb ( 362, 124)
Each V/rho on FFT grid 0.11 Mb ( 6912)
Each G-vector array 0.02 Mb ( 2892)
G-vector shells 0.01 Mb ( 1434)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.94 Mb ( 724, 176)
Each subspace H/S matrix 0.03 Mb ( 44, 44)
Each <psi_i|beta_j> matrix 0.17 Mb ( 124, 2, 44)
Arrays for rho mixing 0.84 Mb ( 6912, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
starting charge 35.97557, renormalised to 36.00000
Starting wfc are 68 randomized atomic wfcs
total cpu time spent up to now is 4.3 secs
per-process dynamical memory: 44.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.1
total cpu time spent up to now is 9.7 secs
total energy = -209.82599948 Ry
Harris-Foulkes estimate = -211.88581268 Ry
estimated scf accuracy < 2.69071197 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.47E-03, avg # of iterations = 4.0
total cpu time spent up to now is 15.4 secs
total energy = -209.45109472 Ry
Harris-Foulkes estimate = -213.56157145 Ry
estimated scf accuracy < 11.97818410 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.47E-03, avg # of iterations = 3.0
total cpu time spent up to now is 20.5 secs
total energy = -211.29909857 Ry
Harris-Foulkes estimate = -211.29611629 Ry
estimated scf accuracy < 0.08922363 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-04, avg # of iterations = 2.1
total cpu time spent up to now is 24.7 secs
total energy = -211.27962446 Ry
Harris-Foulkes estimate = -211.30402947 Ry
estimated scf accuracy < 0.10475932 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-04, avg # of iterations = 2.0
total cpu time spent up to now is 28.9 secs
total energy = -211.28395019 Ry
Harris-Foulkes estimate = -211.28861509 Ry
estimated scf accuracy < 0.02024206 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.62E-05, avg # of iterations = 1.0
total cpu time spent up to now is 32.7 secs
total energy = -211.28164415 Ry
Harris-Foulkes estimate = -211.28447342 Ry
estimated scf accuracy < 0.01076119 Ry
iteration # 7 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.99E-05, avg # of iterations = 1.1
total cpu time spent up to now is 36.5 secs
total energy = -211.28116442 Ry
Harris-Foulkes estimate = -211.28194592 Ry
estimated scf accuracy < 0.00399091 Ry
iteration # 8 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-05, avg # of iterations = 1.1
total cpu time spent up to now is 40.3 secs
total energy = -211.28050324 Ry
Harris-Foulkes estimate = -211.28124982 Ry
estimated scf accuracy < 0.00223061 Ry
iteration # 9 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-06, avg # of iterations = 1.5
total cpu time spent up to now is 44.2 secs
total energy = -211.28030369 Ry
Harris-Foulkes estimate = -211.28059358 Ry
estimated scf accuracy < 0.00056844 Ry
iteration # 10 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-06, avg # of iterations = 3.1
total cpu time spent up to now is 49.1 secs
total energy = -211.28038591 Ry
Harris-Foulkes estimate = -211.28038458 Ry
estimated scf accuracy < 0.00000667 Ry
iteration # 11 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-08, avg # of iterations = 3.4
total cpu time spent up to now is 54.5 secs
total energy = -211.28038374 Ry
Harris-Foulkes estimate = -211.28038830 Ry
estimated scf accuracy < 0.00001202 Ry
iteration # 12 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-08, avg # of iterations = 2.0
total cpu time spent up to now is 59.1 secs
total energy = -211.28038369 Ry
Harris-Foulkes estimate = -211.28038452 Ry
estimated scf accuracy < 0.00000147 Ry
iteration # 13 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.09E-09, avg # of iterations = 2.0
total cpu time spent up to now is 64.2 secs
total energy = -211.28038393 Ry
Harris-Foulkes estimate = -211.28038396 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 14 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.73E-10, avg # of iterations = 1.0
total cpu time spent up to now is 68.0 secs
total energy = -211.28038390 Ry
Harris-Foulkes estimate = -211.28038394 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 15 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-10, avg # of iterations = 2.4
total cpu time spent up to now is 72.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 12935 PWs) bands (ev):
-38.4873 -38.4873 -38.4861 -38.4861 -27.7745 -27.7745 -27.7190 -27.7190
-10.7952 -10.7952 -10.5245 -10.5245 -9.7645 -9.7645 -9.4722 -9.4722
-9.3710 -9.3710 -9.2412 -9.2412 -5.3954 -5.3954 -4.6944 -4.6944
3.7140 3.7140 4.7550 4.7550 4.7599 4.7599 5.2434 5.2434
5.4777 5.4777 5.5007 5.5007 6.3250 6.3250 7.9464 7.9464
9.0579 9.0579 10.0335 10.0335
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1385 ( 12959 PWs) bands (ev):
-38.4872 -38.4872 -38.4863 -38.4863 -27.7664 -27.7664 -27.7272 -27.7272
-10.7371 -10.7371 -10.5459 -10.5459 -9.7228 -9.7228 -9.4575 -9.4575
-9.3866 -9.3866 -9.3563 -9.3563 -5.2730 -5.2730 -4.7816 -4.7816
3.8231 3.8231 4.7401 4.7401 4.8225 4.8225 4.8245 4.8245
5.4148 5.4148 5.4335 5.4335 7.0603 7.0603 8.1712 8.1712
9.0698 9.0698 9.4567 9.4567
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.2769 ( 12924 PWs) bands (ev):
-38.4867 -38.4867 -38.4867 -38.4867 -27.7469 -27.7469 -27.7469 -27.7469
-10.6221 -10.6221 -10.6221 -10.6221 -9.5772 -9.5772 -9.5772 -9.5772
-9.4218 -9.4218 -9.4218 -9.4218 -5.0102 -5.0102 -5.0102 -5.0102
4.1650 4.1650 4.1650 4.1650 4.9089 4.9089 4.9089 4.9089
5.3402 5.3402 5.3402 5.3402 8.2694 8.2694 8.2694 8.2694
8.7141 8.7141 8.7141 8.7141
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429-0.0000 ( 12974 PWs) bands (ev):
-38.4873 -38.4873 -38.4860 -38.4860 -27.7711 -27.7711 -27.7159 -27.7159
-10.7928 -10.7928 -10.5500 -10.5500 -9.7734 -9.7734 -9.5149 -9.5149
-9.3975 -9.3975 -9.2438 -9.2438 -5.3506 -5.3506 -4.7267 -4.7267
3.9154 3.9154 4.5093 4.5093 4.7967 4.7967 5.2811 5.2811
5.3263 5.3263 5.4928 5.4928 6.8588 6.8588 8.1447 8.1447
9.3927 9.3927 9.8660 9.8660
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429 0.1385 ( 12971 PWs) bands (ev):
-38.4871 -38.4871 -38.4862 -38.4862 -27.7631 -27.7631 -27.7240 -27.7240
-10.7398 -10.7398 -10.5669 -10.5669 -9.7332 -9.7332 -9.5014 -9.5014
-9.4153 -9.4153 -9.3506 -9.3506 -5.2414 -5.2414 -4.8025 -4.8025
3.9938 3.9938 4.4871 4.4871 4.8505 4.8505 5.0079 5.0079
5.3444 5.3444 5.4468 5.4468 7.3816 7.3816 8.3377 8.3377
9.2695 9.2695 9.4451 9.4451
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429-0.2769 ( 12952 PWs) bands (ev):
-38.4867 -38.4867 -38.4866 -38.4866 -27.7437 -27.7437 -27.7436 -27.7436
-10.6533 -10.6533 -10.6154 -10.6154 -9.6246 -9.6246 -9.5526 -9.5526
-9.4517 -9.4517 -9.4430 -9.4430 -5.0306 -5.0306 -4.9811 -4.9811
4.1731 4.1731 4.3068 4.3068 4.9042 4.9042 4.9153 4.9153
5.3067 5.3067 5.3892 5.3892 8.3575 8.3575 8.4187 8.4187
8.8327 8.8327 8.8813 8.8813
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2857-0.0000 ( 12992 PWs) bands (ev):
-38.4871 -38.4871 -38.4858 -38.4858 -27.7636 -27.7636 -27.7088 -27.7088
-10.7902 -10.7902 -10.6186 -10.6186 -9.7962 -9.7962 -9.6062 -9.6062
-9.4403 -9.4403 -9.2397 -9.2397 -5.2525 -5.2525 -4.8126 -4.8126
4.2687 4.2687 4.3997 4.3997 4.8744 4.8744 5.0022 5.0022
5.3373 5.3373 5.5157 5.5157 7.6641 7.6641 8.8023 8.8023
9.5040 9.5040 10.1834 10.1834
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2857 0.1385 ( 12983 PWs) bands (ev):
-38.4869 -38.4869 -38.4860 -38.4860 -27.7556 -27.7556 -27.7169 -27.7169
-10.7507 -10.7507 -10.6235 -10.6235 -9.7643 -9.7643 -9.5910 -9.5910
-9.4563 -9.4563 -9.3349 -9.3349 -5.1784 -5.1784 -4.8568 -4.8568
4.2193 4.2193 4.4350 4.4350 4.9000 4.9000 5.0144 5.0144
5.3151 5.3151 5.5101 5.5101 8.0195 8.0195 8.8580 8.8580
9.2162 9.2162 9.9818 9.9818
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2857-0.2769 ( 13004 PWs) bands (ev):
-38.4865 -38.4865 -38.4864 -38.4864 -27.7366 -27.7366 -27.7361 -27.7361
-10.7008 -10.7008 -10.6375 -10.6375 -9.7035 -9.7035 -9.5718 -9.5718
-9.4828 -9.4828 -9.4529 -9.4529 -5.0670 -5.0670 -4.9389 -4.9389
4.1785 4.1785 4.4655 4.4655 4.9268 4.9268 5.0086 5.0086
5.3150 5.3150 5.5034 5.5034 8.6970 8.6970 8.7520 8.7520
9.2025 9.2025 9.2288 9.2288
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4286-0.0000 ( 12996 PWs) bands (ev):
-38.4869 -38.4869 -38.4857 -38.4857 -27.7575 -27.7575 -27.7032 -27.7032
-10.7882 -10.7882 -10.6878 -10.6878 -9.8124 -9.8124 -9.6738 -9.6738
-9.4598 -9.4598 -9.2321 -9.2321 -5.1587 -5.1587 -4.9114 -4.9114
4.3229 4.3229 4.6277 4.6277 4.8788 4.8788 4.9205 4.9205
5.2936 5.2936 5.5584 5.5584 8.1959 8.1959 9.2504 9.2504
9.5896 9.5896 10.8670 10.8670
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4286 0.1385 ( 13010 PWs) bands (ev):
-38.4867 -38.4867 -38.4859 -38.4859 -27.7496 -27.7496 -27.7112 -27.7112
-10.7637 -10.7637 -10.6794 -10.6794 -9.7913 -9.7913 -9.6534 -9.6534
-9.4719 -9.4719 -9.3202 -9.3202 -5.1282 -5.1282 -4.9137 -4.9137
4.2605 4.2605 4.4620 4.4620 4.9267 4.9267 5.1292 5.1292
5.3119 5.3119 5.5807 5.5807 8.5247 8.5247 9.0244 9.0244
9.6264 9.6264 10.4991 10.4992
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4286-0.2769 ( 13002 PWs) bands (ev):
-38.4864 -38.4864 -38.4862 -38.4862 -27.7308 -27.7308 -27.7301 -27.7301
-10.7410 -10.7410 -10.6679 -10.6679 -9.7581 -9.7581 -9.6201 -9.6201
-9.4758 -9.4758 -9.4422 -9.4422 -5.0963 -5.0963 -4.9179 -4.9179
4.1732 4.1732 4.4259 4.4259 4.9330 4.9330 5.2137 5.2137
5.3937 5.3937 5.6038 5.6038 8.8269 8.8269 9.3789 9.3789
9.4453 9.4453 9.6968 9.6968
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429-0.0000 ( 12987 PWs) bands (ev):
-38.4872 -38.4872 -38.4860 -38.4860 -27.7678 -27.7678 -27.7128 -27.7128
-10.7908 -10.7908 -10.5728 -10.5728 -9.7787 -9.7787 -9.5544 -9.5544
-9.4272 -9.4272 -9.2499 -9.2499 -5.3087 -5.3087 -4.7565 -4.7565
4.1095 4.1095 4.3489 4.3489 4.8239 4.8239 5.1938 5.1938
5.3279 5.3279 5.5541 5.5541 7.2836 7.2836 8.2386 8.2386
9.6877 9.6877 9.7101 9.7101
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429 0.1385 ( 12987 PWs) bands (ev):
-38.4870 -38.4870 -38.4861 -38.4861 -27.7598 -27.7598 -27.7209 -27.7209
-10.7427 -10.7427 -10.5860 -10.5860 -9.7386 -9.7386 -9.5373 -9.5373
-9.4486 -9.4486 -9.3529 -9.3529 -5.2113 -5.2113 -4.8232 -4.8232
4.1700 4.1700 4.3788 4.3788 4.8589 4.8589 5.0735 5.0735
5.2913 5.2913 5.4824 5.4824 7.6788 7.6788 8.4054 8.4054
9.3341 9.3341 9.5074 9.5074
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429-0.2769 ( 12960 PWs) bands (ev):
-38.4866 -38.4866 -38.4866 -38.4866 -27.7404 -27.7404 -27.7404 -27.7404
-10.6704 -10.6704 -10.6219 -10.6219 -9.6340 -9.6340 -9.5597 -9.5597
-9.4763 -9.4763 -9.4750 -9.4750 -5.0206 -5.0206 -4.9841 -4.9841
4.3181 4.3181 4.3187 4.3187 4.9211 4.9211 4.9238 4.9238
5.3381 5.3381 5.3571 5.3571 8.4810 8.4810 8.4861 8.4861
8.9167 8.9167 8.9370 8.9370
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2857-0.0000 ( 13000 PWs) bands (ev):
-38.4870 -38.4870 -38.4858 -38.4858 -27.7602 -27.7602 -27.7057 -27.7057
-10.7891 -10.7891 -10.6351 -10.6351 -9.7956 -9.7956 -9.6400 -9.6400
-9.4769 -9.4769 -9.2513 -9.2513 -5.2182 -5.2182 -4.8363 -4.8363
4.1831 4.1831 4.5723 4.5723 4.8922 4.8922 4.9300 4.9300
5.3971 5.3971 5.6291 5.6291 7.9569 7.9569 8.6646 8.6646
9.2139 9.2139 10.4572 10.4574
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2857 0.1385 ( 12998 PWs) bands (ev):
-38.4868 -38.4868 -38.4859 -38.4859 -27.7523 -27.7523 -27.7138 -27.7138
-10.7536 -10.7536 -10.6383 -10.6383 -9.7620 -9.7620 -9.6174 -9.6174
-9.4982 -9.4982 -9.3456 -9.3456 -5.1520 -5.1520 -4.8763 -4.8763
4.2528 4.2528 4.5368 4.5368 4.9214 4.9214 4.9860 4.9860
5.3386 5.3386 5.5662 5.5662 8.2230 8.2230 8.6880 8.6880
9.1130 9.1130 9.8596 9.8596
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2857-0.2769 ( 13010 PWs) bands (ev):
-38.4864 -38.4864 -38.4863 -38.4863 -27.7333 -27.7333 -27.7329 -27.7329
-10.7104 -10.7104 -10.6482 -10.6482 -9.6971 -9.6971 -9.5810 -9.5810
-9.5293 -9.5293 -9.4756 -9.4756 -5.0472 -5.0472 -4.9555 -4.9555
4.3459 4.3459 4.4866 4.4866 4.9242 4.9242 5.0557 5.0557
5.3523 5.3523 5.4401 5.4401 8.6921 8.6921 8.7520 8.7520
8.9884 8.9884 9.1673 9.1673
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4286-0.0000 ( 13004 PWs) bands (ev):
-38.4868 -38.4868 -38.4856 -38.4856 -27.7541 -27.7541 -27.7001 -27.7001
-10.7883 -10.7883 -10.6990 -10.6990 -9.8085 -9.8085 -9.7055 -9.7055
-9.4996 -9.4996 -9.2463 -9.2463 -5.1307 -5.1307 -4.9297 -4.9297
4.2671 4.2671 4.5585 4.5585 4.9823 4.9823 5.0347 5.0347
5.3621 5.3621 5.6897 5.6897 8.2577 8.2577 8.7927 8.7927
9.1452 9.1452 10.2063 10.2063
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4286 0.1385 ( 13009 PWs) bands (ev):
-38.4866 -38.4866 -38.4858 -38.4858 -27.7463 -27.7463 -27.7081 -27.7081
-10.7666 -10.7666 -10.6904 -10.6904 -9.7873 -9.7873 -9.6758 -9.6758
-9.5166 -9.5166 -9.3341 -9.3341 -5.1044 -5.1044 -4.9324 -4.9324
4.3126 4.3126 4.5163 4.5163 4.9339 4.9339 5.1597 5.1597
5.3518 5.3518 5.6503 5.6503 8.4845 8.4845 8.7961 8.7961
9.1398 9.1398 9.9986 9.9986
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4286-0.2769 ( 13010 PWs) bands (ev):
-38.4863 -38.4863 -38.4861 -38.4861 -27.7275 -27.7275 -27.7269 -27.7269
-10.7468 -10.7468 -10.6793 -10.6793 -9.7530 -9.7530 -9.6288 -9.6288
-9.5259 -9.5259 -9.4603 -9.4603 -5.0764 -5.0764 -4.9372 -4.9372
4.3744 4.3744 4.4644 4.4644 4.8874 4.8874 5.2717 5.2717
5.4394 5.4394 5.5193 5.5193 8.7972 8.7972 8.8708 8.8708
9.0905 9.0905 9.6296 9.6296
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2857-0.0000 ( 13007 PWs) bands (ev):
-38.4868 -38.4868 -38.4856 -38.4856 -27.7526 -27.7526 -27.6988 -27.6988
-10.7901 -10.7901 -10.6817 -10.6817 -9.8119 -9.8119 -9.7002 -9.7002
-9.5447 -9.5447 -9.2629 -9.2629 -5.1489 -5.1489 -4.8976 -4.8976
4.1061 4.1061 4.7089 4.7089 4.9663 4.9663 5.0382 5.0382
5.5156 5.5156 5.7947 5.7947 8.2929 8.2929 8.4340 8.4340
8.5239 8.5239 9.9877 9.9877
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2857 0.1385 ( 13014 PWs) bands (ev):
-38.4866 -38.4866 -38.4858 -38.4858 -27.7448 -27.7448 -27.7067 -27.7067
-10.7644 -10.7644 -10.6798 -10.6798 -9.7796 -9.7796 -9.6650 -9.6650
-9.5724 -9.5724 -9.3531 -9.3531 -5.1033 -5.1033 -4.9240 -4.9240
4.2510 4.2510 4.8187 4.8187 4.8371 4.8371 5.0880 5.0880
5.4611 5.4611 5.6592 5.6592 8.2570 8.2570 8.4665 8.4665
8.7339 8.7339 9.5842 9.5842
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2857-0.2769 ( 13006 PWs) bands (ev):
-38.4862 -38.4862 -38.4862 -38.4862 -27.7258 -27.7258 -27.7258 -27.7258
-10.7365 -10.7365 -10.6797 -10.6797 -9.7076 -9.7076 -9.6587 -9.6587
-9.5462 -9.5462 -9.5081 -9.5081 -5.0267 -5.0267 -4.9815 -4.9815
4.5513 4.5513 4.5665 4.5665 5.0594 5.0594 5.0697 5.0697
5.4205 5.4205 5.4317 5.4317 8.3822 8.3822 8.3849 8.3849
9.0653 9.0653 9.0751 9.0751
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4286-0.0000 ( 13015 PWs) bands (ev):
-38.4866 -38.4866 -38.4854 -38.4854 -27.7465 -27.7465 -27.6932 -27.6932
-10.7922 -10.7922 -10.7319 -10.7319 -9.8428 -9.8428 -9.7324 -9.7324
-9.5796 -9.5796 -9.2637 -9.2637 -5.0854 -5.0854 -4.9694 -4.9694
4.2050 4.2050 4.4580 4.4580 5.1698 5.1698 5.3453 5.3453
5.5418 5.5418 5.8976 5.8976 7.9739 7.9739 8.0641 8.0641
8.2810 8.2810 10.1838 10.1838
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4286 0.1385 ( 13008 PWs) bands (ev):
-38.4864 -38.4864 -38.4856 -38.4856 -27.7388 -27.7388 -27.7011 -27.7011
-10.7766 -10.7766 -10.7231 -10.7231 -9.8157 -9.8157 -9.6939 -9.6939
-9.6040 -9.6040 -9.3493 -9.3493 -5.0664 -5.0664 -4.9729 -4.9729
4.3298 4.3298 4.6162 4.6162 4.9895 4.9895 5.3623 5.3623
5.5078 5.5078 5.7511 5.7511 8.0305 8.0305 8.1895 8.1895
8.3947 8.3947 9.8301 9.8301
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4286-0.2769 ( 13006 PWs) bands (ev):
-38.4861 -38.4861 -38.4860 -38.4860 -27.7201 -27.7201 -27.7199 -27.7199
-10.7624 -10.7624 -10.7130 -10.7130 -9.7567 -9.7567 -9.6993 -9.6993
-9.5520 -9.5520 -9.4989 -9.4989 -5.0443 -5.0443 -4.9797 -4.9797
4.5486 4.5486 4.6964 4.6964 4.9140 4.9140 5.3342 5.3342
5.4628 5.4628 5.5425 5.5425 8.0738 8.0738 8.1986 8.1986
8.8293 8.8293 9.3123 9.3123
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4286-0.0000 ( 13029 PWs) bands (ev):
-38.4865 -38.4865 -38.4853 -38.4853 -27.7404 -27.7404 -27.6877 -27.6877
-10.7978 -10.7978 -10.7689 -10.7689 -9.8966 -9.8966 -9.7244 -9.7244
-9.6312 -9.6312 -9.2687 -9.2687 -5.0663 -5.0663 -4.9986 -4.9986
4.1875 4.1875 4.4374 4.4374 5.3826 5.3826 5.5947 5.5947
5.6812 5.6812 6.0258 6.0258 7.3905 7.3905 7.6364 7.6364
7.6991 7.6991 10.3128 10.3128
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4286 0.1385 ( 13001 PWs) bands (ev):
-38.4863 -38.4863 -38.4854 -38.4854 -27.7328 -27.7328 -27.6955 -27.6955
-10.7868 -10.7868 -10.7599 -10.7599 -9.8642 -9.8642 -9.6827 -9.6827
-9.6606 -9.6606 -9.3509 -9.3509 -5.0519 -5.0519 -5.0021 -5.0021
4.3039 4.3039 4.6758 4.6758 5.0898 5.0898 5.5873 5.5873
5.6506 5.6506 5.8178 5.8178 7.6160 7.6160 7.7020 7.7020
7.9143 7.9143 9.8515 9.8515
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4286-0.2769 ( 13010 PWs) bands (ev):
-38.4859 -38.4859 -38.4859 -38.4859 -27.7142 -27.7142 -27.7142 -27.7142
-10.7753 -10.7753 -10.7516 -10.7516 -9.7786 -9.7786 -9.7646 -9.7646
-9.5377 -9.5377 -9.5146 -9.5146 -5.0316 -5.0316 -5.0116 -5.0116
4.6290 4.6290 4.6303 4.6303 5.2343 5.2343 5.2551 5.2551
5.6075 5.6075 5.6196 5.6196 7.6822 7.6822 7.6882 7.6882
8.8707 8.8707 8.8734 8.8734
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 6.1848 ev
! total energy = -211.28038392 Ry
Harris-Foulkes estimate = -211.28038392 Ry
estimated scf accuracy < 4.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -60.61469929 Ry
hartree contribution = 41.39248012 Ry
xc contribution = -55.64060948 Ry
ewald contribution = -136.41755526 Ry
smearing contrib. (-TS) = -0.00000001 Ry
convergence has been achieved in 15 iterations
Writing output data file SrLiN.save
init_run : 2.42s CPU 2.54s WALL ( 1 calls)
electrons : 67.47s CPU 68.33s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.96s CPU 2.01s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 55.83s CPU 56.53s WALL ( 15 calls)
sum_band : 10.52s CPU 10.62s WALL ( 15 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 16 calls)
v_h : 0.00s CPU 0.01s WALL ( 16 calls)
v_xc : 0.07s CPU 0.07s WALL ( 16 calls)
newd : 0.96s CPU 0.99s WALL ( 16 calls)
mix_rho : 0.09s CPU 0.09s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.44s CPU 0.44s WALL ( 930 calls)
cegterg : 51.47s CPU 51.97s WALL ( 450 calls)
Called by sum_band:
sum_band:bec : 1.12s CPU 1.12s WALL ( 450 calls)
addusdens : 0.78s CPU 0.80s WALL ( 15 calls)
Called by *egterg:
h_psi : 38.64s CPU 39.12s WALL ( 1523 calls)
s_psi : 1.72s CPU 1.74s WALL ( 1523 calls)
g_psi : 0.15s CPU 0.12s WALL ( 1043 calls)
cdiaghg : 5.85s CPU 5.85s WALL ( 1493 calls)
cegterg:over : 1.76s CPU 1.75s WALL ( 1043 calls)
cegterg:upda : 1.68s CPU 1.74s WALL ( 1043 calls)
cegterg:last : 0.63s CPU 0.63s WALL ( 450 calls)
cdiaghg:chol : 0.33s CPU 0.37s WALL ( 1493 calls)
cdiaghg:inve : 0.11s CPU 0.15s WALL ( 1493 calls)
cdiaghg:para : 0.40s CPU 0.35s WALL ( 2986 calls)
Called by h_psi:
h_psi:vloc : 34.40s CPU 34.82s WALL ( 1523 calls)
h_psi:vnl : 4.00s CPU 4.03s WALL ( 1523 calls)
add_vuspsi : 1.92s CPU 1.87s WALL ( 1523 calls)
General routines
calbec : 2.85s CPU 2.96s WALL ( 1973 calls)
fft : 0.12s CPU 0.11s WALL ( 300 calls)
fftw : 39.30s CPU 39.79s WALL ( 234540 calls)
Parallel routines
fft_scatter : 14.14s CPU 14.39s WALL ( 234840 calls)
PWSCF : 1m13.92s CPU 1m16.48s WALL
This run was terminated on: 20:37:15 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=