Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 8:28
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 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
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: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 47 47 12 1943 1943 274
Max 48 48 13 1948 1948 281
Sum 3427 3427 931 140047 140047 20067
bravais-lattice index = 14
lattice parameter (alat) = 12.4533 a.u.
unit-cell volume = 1448.7116 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 3
number of electrons = 80.00
number of Kohn-Sham states= 96
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)= 12.453294 celldm(2)= 1.000000 celldm(3)= 0.866161
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 0.866161 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 1.154520 )
PseudoPot. # 1 for S read from file:
/users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 95f1324244b600346090892298cb4451
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1151 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. # 2 for Ti read from file:
/users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF
MD5 check sum: 490816c065db03488b8f3a1c39de4952
Pseudo is Norm-conserving, Zval = 12.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 600 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. # 3 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
atomic species valence mass pseudopotential
S 6.00 32.06500 S( 1.00)
Ti 12.00 47.86700 Ti( 1.00)
Sr 10.00 87.62000 Sr( 1.00)
24 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 =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.4330804 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4330804 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( -1 -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 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.4330804 )
isym = 6 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.4330804 )
isym = 7 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 7) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 8) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4330804 )
isym = 10 180 deg rotation - cryst. axis [2,1,0]
cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4330804 )
isym = 11 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 12 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4330804 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.4330804 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4330804 )
isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4330804 )
isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s(19) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(20) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.4330804 )
isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.4330804 )
isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(23) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(24) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_6h(6/mmm)
there are 18 classes and 6 irreducible representations
the character table:
E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3
-C2 -3C2' -3C2'
G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73
G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73
G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00
G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73
G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73
G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00
-2S3 2S6 -2S6 s_h 3s_v 3s_d
-s_h -3s_v -3s_d
G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00
G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00
G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00
G_7- 1.73 -1.00 1.00 0.00 0.00 0.00
G_8- -1.73 -1.00 1.00 0.00 0.00 0.00
G_9- 0.00 2.00 -2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C6 5 6
60 deg rotation - cryst. axis [0,0,1]
-2C6 -5 -6
60 deg rotation - cryst. axis [0,0,1] E
2C3 7 8
120 deg rotation - cryst. axis [0,0,1]
-2C3 -7 -8
120 deg rotation - cryst. axis [0,0,1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
3C2'-3C2' 4 -4 12 -11 11 -12
180 deg rotation - cart. axis [1,0,0]
3C2''-3C2' 3 -3 9 10 -10 -9
180 deg rotation - cart. axis [0,1,0]
i 13
inversion
-i -13
inversion E
2S3 17 18
inv. 60 deg rotation - cryst. axis [0,0,1]
-2S3 -17 -18
inv. 60 deg rotation - cryst. axis [0,0,1] E
2S6 19 20
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -19 -20
inv. 120 deg rotation - cryst. axis [0,0,1] E
s_h -s_h 14 -14
inv. 180 deg rotation - cart. axis [0,0,1]
3s_v-3s_v 16 -16 24 -23 23 -24
inv. 180 deg rotation - cart. axis [1,0,0]
3s_d-3s_d 15 -15 21 22 -22 -21
inv. 180 deg rotation - cart. axis [0,1,0]
Cartesian axes
number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2886300), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5772600), wk = 0.0156250
k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500
k( 5) = ( 0.0000000 0.2886751 0.2886300), wk = 0.1875000
k( 6) = ( 0.0000000 0.2886751 -0.5772600), wk = 0.0937500
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750
k( 8) = ( 0.0000000 -0.5773503 0.2886300), wk = 0.0937500
k( 9) = ( 0.0000000 -0.5773503 -0.5772600), wk = 0.0468750
k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500
k( 11) = ( 0.2500000 0.4330127 0.2886300), wk = 0.1875000
k( 12) = ( 0.2500000 0.4330127 -0.5772600), wk = 0.0937500
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500
k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000
k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750
k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500
k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750
k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500
k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000
k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500
Dense grid: 140047 G-vectors FFT dimensions: ( 72, 72, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.74 Mb ( 502, 96)
NL pseudopotentials 1.30 Mb ( 251, 340)
Each V/rho on FFT grid 0.08 Mb ( 5184)
Each G-vector array 0.01 Mb ( 1946)
G-vector shells 0.01 Mb ( 986)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.94 Mb ( 502, 384)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 1.00 Mb ( 340, 2, 96)
Arrays for rho mixing 0.63 Mb ( 5184, 8)
Initial potential from superposition of free atoms
starting charge 79.76073, renormalised to 80.00000
Starting wfc are 80 randomized atomic wfcs + 16 random wfc
total cpu time spent up to now is 4.8 secs
per-process dynamical memory: 60.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.6
total cpu time spent up to now is 18.9 secs
total energy = -497.49685793 Ry
Harris-Foulkes estimate = -498.07755736 Ry
estimated scf accuracy < 0.80889055 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-03, avg # of iterations = 5.8
total cpu time spent up to now is 31.1 secs
total energy = -495.88987290 Ry
Harris-Foulkes estimate = -498.85365271 Ry
estimated scf accuracy < 15.69884444 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-03, avg # of iterations = 5.1
total cpu time spent up to now is 40.9 secs
total energy = -497.83654277 Ry
Harris-Foulkes estimate = -498.08836241 Ry
estimated scf accuracy < 1.13367670 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-03, avg # of iterations = 2.2
total cpu time spent up to now is 47.7 secs
total energy = -497.90057398 Ry
Harris-Foulkes estimate = -497.92293160 Ry
estimated scf accuracy < 0.17256503 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-04, avg # of iterations = 5.5
total cpu time spent up to now is 55.8 secs
total energy = -497.89867206 Ry
Harris-Foulkes estimate = -497.90906999 Ry
estimated scf accuracy < 0.05261633 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.58E-05, avg # of iterations = 4.0
total cpu time spent up to now is 62.9 secs
total energy = -497.90332157 Ry
Harris-Foulkes estimate = -497.90371639 Ry
estimated scf accuracy < 0.00166333 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.08E-06, avg # of iterations = 6.1
total cpu time spent up to now is 73.8 secs
total energy = -497.90398154 Ry
Harris-Foulkes estimate = -497.90400620 Ry
estimated scf accuracy < 0.00017091 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.14E-07, avg # of iterations = 1.8
total cpu time spent up to now is 79.8 secs
total energy = -497.90399171 Ry
Harris-Foulkes estimate = -497.90399696 Ry
estimated scf accuracy < 0.00001735 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.17E-08, avg # of iterations = 3.5
total cpu time spent up to now is 86.9 secs
total energy = -497.90399422 Ry
Harris-Foulkes estimate = -497.90399441 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-09, avg # of iterations = 3.1
total cpu time spent up to now is 93.7 secs
total energy = -497.90399434 Ry
Harris-Foulkes estimate = -497.90399439 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-10, avg # of iterations = 3.9
total cpu time spent up to now is 101.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 17557 PWs) bands (ev):
-49.2222 -49.2222 -49.1685 -49.1685 -27.2320 -27.2320 -27.2287 -27.2287
-25.9874 -25.9874 -25.8821 -25.8821 -25.3779 -25.3779 -25.3007 -25.3007
-25.2314 -25.2314 -25.0846 -25.0846 -10.0055 -10.0055 -9.9783 -9.9783
-8.8724 -8.8724 -8.8484 -8.8484 -8.8356 -8.8356 -8.8155 -8.8155
-5.2494 -5.2494 -3.8381 -3.8381 -3.6334 -3.6334 -3.6207 -3.6207
-3.5427 -3.5427 -3.5405 -3.5405 2.6949 2.6949 3.3030 3.3030
3.8368 3.8368 3.8383 3.8383 4.0512 4.0512 5.2514 5.2514
5.2599 5.2599 5.2790 5.2790 5.2832 5.2832 5.3717 5.3717
5.3773 5.3773 6.2792 6.2792 6.3138 6.3138 7.0811 7.0811
7.4853 7.4853 7.5638 7.5638 7.9499 7.9499 8.0117 8.0117
8.3038 8.3038 9.2138 9.2138 9.2228 9.2229 9.3191 9.3191
9.3289 9.3289 10.5931 10.5931 10.6127 10.6127 10.9872 10.9872
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 0.9979 0.9979 0.8357 0.8357
0.0000 0.0000 0.0000 0.0000 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 0.2886 ( 17539 PWs) bands (ev):
-49.2144 -49.2144 -49.1764 -49.1764 -27.2315 -27.2315 -27.2292 -27.2292
-25.9605 -25.9605 -25.8878 -25.8878 -25.3483 -25.3483 -25.2906 -25.2906
-25.2416 -25.2416 -25.1391 -25.1391 -10.0032 -10.0032 -9.9840 -9.9840
-8.8734 -8.8734 -8.8480 -8.8480 -8.8420 -8.8420 -8.8187 -8.8187
-5.0544 -5.0544 -4.0604 -4.0604 -3.6226 -3.6226 -3.6125 -3.6125
-3.5584 -3.5584 -3.5558 -3.5558 2.9341 2.9341 3.4778 3.4778
3.8963 3.8963 3.9021 3.9021 4.1840 4.1840 4.5949 4.5949
4.6010 4.6010 5.1597 5.1597 5.1683 5.1683 5.7013 5.7013
5.7204 5.7204 6.2862 6.2862 6.8890 6.8890 6.9269 6.9269
7.2295 7.2295 7.9617 7.9617 8.0277 8.0277 8.0848 8.0848
8.2938 8.2938 9.2831 9.2831 9.2925 9.2925 9.4197 9.4197
9.4255 9.4255 10.3892 10.3892 11.0337 11.0337 11.0370 11.0370
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 0.9951 0.9951 0.6116 0.6116 0.0232 0.0232
0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5773 ( 17502 PWs) bands (ev):
-49.1954 -49.1954 -49.1954 -49.1954 -27.2303 -27.2303 -27.2303 -27.2303
-25.9133 -25.9133 -25.9133 -25.9133 -25.2662 -25.2662 -25.2662 -25.2662
-25.2563 -25.2563 -25.2563 -25.2563 -9.9954 -9.9954 -9.9954 -9.9954
-8.8672 -8.8672 -8.8672 -8.8672 -8.8287 -8.8287 -8.8287 -8.8287
-4.5710 -4.5710 -4.5710 -4.5710 -3.5930 -3.5930 -3.5930 -3.5930
-3.5877 -3.5877 -3.5877 -3.5877 3.4164 3.4164 3.4164 3.4164
4.1043 4.1043 4.1043 4.1043 4.1170 4.1170 4.1170 4.1170
4.9015 4.9015 4.9015 4.9015 5.3847 5.3847 5.3847 5.3847
5.3927 5.3927 5.3927 5.3927 7.6209 7.6209 7.6209 7.6209
7.8172 7.8172 7.8172 7.8172 7.8656 7.8656 7.8656 7.8656
9.2674 9.2674 9.2674 9.2674 9.3618 9.3618 9.3618 9.3618
9.3765 9.3765 9.3765 9.3765 11.7729 11.7740 11.7744 11.7759
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
0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 17523 PWs) bands (ev):
-49.2222 -49.2222 -49.1685 -49.1685 -27.2316 -27.2316 -27.2291 -27.2291
-25.9874 -25.9874 -25.8821 -25.8821 -25.3779 -25.3779 -25.3007 -25.3007
-25.2314 -25.2314 -25.0846 -25.0846 -10.0042 -10.0042 -9.9847 -9.9847
-8.8720 -8.8720 -8.8577 -8.8577 -8.8372 -8.8372 -8.8231 -8.8231
-5.0884 -5.0884 -3.8990 -3.8990 -3.8089 -3.8089 -3.6169 -3.6169
-3.5265 -3.5265 -3.4788 -3.4788 3.0619 3.0619 3.3617 3.3617
3.6529 3.6529 4.0467 4.0467 4.3971 4.3971 5.0079 5.0079
5.0759 5.0759 5.1252 5.1252 5.3232 5.3232 5.4084 5.4084
5.5181 5.5181 6.1174 6.1174 6.2132 6.2132 6.3696 6.3696
6.6945 6.6945 7.6447 7.6447 7.7511 7.7511 7.8926 7.8926
8.0352 8.0352 9.3706 9.3706 9.3739 9.3739 9.3956 9.3956
9.8759 9.8759 10.6881 10.6881 10.8109 10.8109 11.0741 11.0741
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
0.4751 0.4751 0.0000 0.0000 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 0.2887 0.2886 ( 17508 PWs) bands (ev):
-49.2144 -49.2144 -49.1764 -49.1764 -27.2312 -27.2312 -27.2294 -27.2294
-25.9605 -25.9605 -25.8878 -25.8878 -25.3483 -25.3483 -25.2906 -25.2906
-25.2416 -25.2416 -25.1391 -25.1391 -10.0030 -10.0030 -9.9892 -9.9892
-8.8773 -8.8773 -8.8590 -8.8590 -8.8404 -8.8404 -8.8219 -8.8219
-4.9056 -4.9056 -4.0061 -4.0061 -3.7888 -3.7888 -3.6084 -3.6084
-3.6062 -3.6062 -3.5429 -3.5429 3.2501 3.2501 3.5639 3.5639
3.9412 3.9412 4.0924 4.0924 4.2276 4.2276 4.4053 4.4053
4.7091 4.7091 5.1380 5.1380 5.1604 5.1604 5.4870 5.4870
5.7523 5.7523 6.4516 6.4516 6.5053 6.5053 6.5383 6.5383
6.7866 6.7866 7.1506 7.1506 7.5977 7.5977 7.8608 7.8608
8.6624 8.6624 9.3695 9.3695 9.4528 9.4528 9.4795 9.4795
9.8370 9.8370 10.5207 10.5207 10.8247 10.8247 11.2143 11.2143
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
0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5773 ( 17480 PWs) bands (ev):
-49.1954 -49.1954 -49.1954 -49.1954 -27.2303 -27.2303 -27.2303 -27.2303
-25.9133 -25.9133 -25.9133 -25.9133 -25.2662 -25.2662 -25.2662 -25.2662
-25.2563 -25.2563 -25.2563 -25.2563 -9.9978 -9.9978 -9.9978 -9.9978
-8.8748 -8.8748 -8.8748 -8.8748 -8.8288 -8.8288 -8.8288 -8.8288
-4.4480 -4.4480 -4.4480 -4.4480 -3.7213 -3.7213 -3.7213 -3.7213
-3.5780 -3.5780 -3.5780 -3.5780 3.6650 3.6650 3.6650 3.6650
3.9377 3.9377 3.9377 3.9377 4.2694 4.2694 4.2694 4.2694
5.0367 5.0367 5.0367 5.0367 5.3306 5.3306 5.3306 5.3306
5.3767 5.3767 5.3767 5.3767 6.9764 6.9764 6.9764 6.9764
7.2066 7.2066 7.2066 7.2066 7.7639 7.7639 7.7639 7.7639
9.2801 9.2801 9.2801 9.2801 9.5794 9.5794 9.5794 9.5794
9.6138 9.6138 9.6138 9.6138 11.3428 11.3428 11.3428 11.3428
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
0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 17496 PWs) bands (ev):
-49.2222 -49.2222 -49.1685 -49.1685 -27.2310 -27.2310 -27.2298 -27.2298
-25.9874 -25.9874 -25.8820 -25.8820 -25.3779 -25.3779 -25.3007 -25.3007
-25.2314 -25.2314 -25.0846 -25.0846 -10.0007 -10.0007 -9.9934 -9.9934
-8.8697 -8.8697 -8.8690 -8.8690 -8.8429 -8.8429 -8.8261 -8.8261
-4.8602 -4.8602 -4.1126 -4.1126 -3.8928 -3.8928 -3.6068 -3.6068
-3.5114 -3.5114 -3.4240 -3.4240 3.1739 3.1739 3.4302 3.4302
4.2754 4.2754 4.4008 4.4008 4.5403 4.5403 4.7245 4.7245
4.8256 4.8256 5.0579 5.0579 5.3021 5.3021 5.4618 5.4618
5.4821 5.4821 5.6895 5.6895 5.8051 5.8051 5.9490 5.9490
6.2088 6.2088 7.4185 7.4185 7.6855 7.6855 7.8356 7.8356
8.0877 8.0877 9.4121 9.4121 9.4153 9.4153 9.5195 9.5195
10.2120 10.2120 10.7120 10.7120 11.1621 11.1621 11.1802 11.1802
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
0.0188 0.0188 0.0000 0.0000 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 = 0.0000-0.5774 0.2886 ( 17464 PWs) bands (ev):
-49.2144 -49.2144 -49.1764 -49.1764 -27.2307 -27.2307 -27.2299 -27.2299
-25.9605 -25.9605 -25.8878 -25.8878 -25.3483 -25.3483 -25.2906 -25.2906
-25.2416 -25.2416 -25.1391 -25.1391 -10.0012 -10.0012 -9.9960 -9.9960
-8.8827 -8.8827 -8.8659 -8.8659 -8.8429 -8.8429 -8.8237 -8.8237
-4.6910 -4.6910 -4.0622 -4.0622 -3.8926 -3.8926 -3.6782 -3.6782
-3.5960 -3.5960 -3.5286 -3.5286 3.2905 3.2905 3.9178 3.9178
4.2138 4.2138 4.2172 4.2172 4.3832 4.3832 4.5403 4.5403
4.6986 4.6986 4.9631 4.9631 5.0080 5.0080 5.5304 5.5304
5.6571 5.6571 5.6752 5.6752 6.3547 6.3547 6.3945 6.3945
6.5130 6.5130 6.7241 6.7241 7.2384 7.2384 7.7842 7.7842
8.8687 8.8687 9.3770 9.3770 9.5271 9.5271 9.5806 9.5806
10.0957 10.0957 10.3799 10.3799 10.7417 10.7417 11.4992 11.4992
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
k = 0.0000-0.5774-0.5773 ( 17500 PWs) bands (ev):
-49.1954 -49.1954 -49.1954 -49.1954 -27.2303 -27.2303 -27.2303 -27.2303
-25.9133 -25.9133 -25.9133 -25.9133 -25.2662 -25.2662 -25.2662 -25.2662
-25.2563 -25.2563 -25.2563 -25.2563 -10.0002 -10.0002 -10.0002 -10.0002
-8.8818 -8.8818 -8.8818 -8.8818 -8.8294 -8.8294 -8.8294 -8.8294
-4.2501 -4.2501 -4.2501 -4.2501 -3.9260 -3.9260 -3.9260 -3.9260
-3.5657 -3.5657 -3.5657 -3.5657 3.6076 3.6076 3.6076 3.6076
4.2515 4.2515 4.2515 4.2515 4.4911 4.4911 4.4911 4.4911
5.0361 5.0361 5.0361 5.0361 5.3295 5.3295 5.3295 5.3295
5.3431 5.3431 5.3431 5.3431 6.4358 6.4358 6.4358 6.4358
6.5494 6.5494 6.5494 6.5494 7.6985 7.6985 7.6985 7.6985
9.2550 9.2550 9.2550 9.2550 9.7220 9.7220 9.7220 9.7220
9.9526 9.9526 9.9526 9.9526 10.7888 10.7888 10.7888 10.7888
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
0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 17504 PWs) bands (ev):
-49.2222 -49.2222 -49.1685 -49.1685 -27.2309 -27.2309 -27.2298 -27.2298
-25.9874 -25.9874 -25.8820 -25.8820 -25.3779 -25.3779 -25.3007 -25.3007
-25.2314 -25.2314 -25.0846 -25.0846 -10.0012 -10.0012 -9.9929 -9.9929
-8.8763 -8.8763 -8.8607 -8.8607 -8.8431 -8.8431 -8.8275 -8.8275
-4.8719 -4.8719 -4.0172 -4.0172 -3.9630 -3.9630 -3.6034 -3.6034
-3.5483 -3.5483 -3.4068 -3.4068 3.4309 3.4309 3.5568 3.5568
3.6135 3.6135 4.3369 4.3369 4.6533 4.6533 4.7962 4.7962
4.8827 4.8827 4.9473 4.9473 5.3973 5.3973 5.4245 5.4245
5.5481 5.5481 5.5981 5.5981 6.0722 6.0722 6.1572 6.1572
6.3465 6.3465 6.9495 6.9495 7.4394 7.4394 7.8299 7.8299
8.2672 8.2672 9.4123 9.4123 9.4160 9.4160 9.7150 9.7150
10.0416 10.0416 10.8854 10.8854 10.8973 10.8973 11.1685 11.1685
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
0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2886 ( 17500 PWs) bands (ev):
-49.2144 -49.2144 -49.1764 -49.1764 -27.2307 -27.2307 -27.2299 -27.2299
-25.9605 -25.9605 -25.8878 -25.8878 -25.3483 -25.3483 -25.2906 -25.2906
-25.2416 -25.2416 -25.1391 -25.1391 -10.0015 -10.0015 -9.9957 -9.9957
-8.8835 -8.8835 -8.8640 -8.8640 -8.8436 -8.8436 -8.8241 -8.8241
-4.7025 -4.7025 -3.9709 -3.9709 -3.9616 -3.9616 -3.6621 -3.6621
-3.5911 -3.5911 -3.5632 -3.5632 3.6270 3.6270 3.7005 3.7005
3.9791 3.9791 4.2208 4.2208 4.2732 4.2732 4.4697 4.4697
4.8576 4.8576 4.9070 4.9070 5.1741 5.1741 5.2755 5.2755
5.8696 5.8696 5.9899 5.9899 6.0544 6.0544 6.5031 6.5031
6.6943 6.6943 6.8991 6.8991 7.1641 7.1641 7.2478 7.2478
9.0482 9.0482 9.4112 9.4112 9.4859 9.4859 9.6569 9.6569
9.9616 9.9616 10.6636 10.6636 10.6922 10.6922 11.0811 11.0811
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
0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.5773 ( 17506 PWs) bands (ev):
-49.1954 -49.1954 -49.1954 -49.1954 -27.2303 -27.2303 -27.2303 -27.2303
-25.9133 -25.9133 -25.9133 -25.9133 -25.2662 -25.2662 -25.2661 -25.2661
-25.2563 -25.2563 -25.2563 -25.2563 -10.0003 -10.0003 -10.0002 -10.0002
-8.8885 -8.8885 -8.8717 -8.8717 -8.8399 -8.8399 -8.8224 -8.8224
-4.2674 -4.2674 -4.2621 -4.2621 -3.8873 -3.8873 -3.8868 -3.8868
-3.5935 -3.5935 -3.5891 -3.5891 3.7582 3.7582 3.7618 3.7618
4.0452 4.0452 4.0534 4.0534 4.5385 4.5385 4.5416 4.5416
4.8385 4.8385 4.8477 4.8477 5.3213 5.3213 5.3253 5.3253
5.5088 5.5088 5.5193 5.5193 6.4130 6.4130 6.4193 6.4193
6.8704 6.8704 6.8963 6.8963 7.3146 7.3146 7.3290 7.3290
9.3386 9.3386 9.3652 9.3652 9.6768 9.6768 9.6911 9.6911
9.9046 9.9046 9.9103 9.9103 11.0657 11.0657 11.0725 11.0725
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
0.0000 0.0000 0.0000 0.0000 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 8.0339 ev
! total energy = -497.90399438 Ry
Harris-Foulkes estimate = -497.90399439 Ry
estimated scf accuracy < 5.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -195.54565424 Ry
hartree contribution = 125.80798187 Ry
xc contribution = -96.36899843 Ry
ewald contribution = -331.79712001 Ry
smearing contrib. (-TS) = -0.00020357 Ry
convergence has been achieved in 11 iterations
Writing output data file SrTiS3.save
init_run : 2.36s CPU 2.47s WALL ( 1 calls)
electrons : 95.76s CPU 96.53s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.96s CPU 2.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 82.72s CPU 83.37s WALL ( 11 calls)
sum_band : 11.46s CPU 11.55s WALL ( 11 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 12 calls)
v_h : 0.00s CPU 0.01s WALL ( 12 calls)
v_xc : 0.07s CPU 0.07s WALL ( 12 calls)
newd : 1.56s CPU 1.58s WALL ( 12 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.22s CPU 0.22s WALL ( 276 calls)
cegterg : 79.40s CPU 80.01s WALL ( 132 calls)
Called by sum_band:
sum_band:bec : 1.23s CPU 1.23s WALL ( 132 calls)
addusdens : 0.61s CPU 0.61s WALL ( 11 calls)
Called by *egterg:
h_psi : 49.22s CPU 49.89s WALL ( 738 calls)
s_psi : 3.12s CPU 3.08s WALL ( 738 calls)
g_psi : 0.07s CPU 0.07s WALL ( 594 calls)
cdiaghg : 19.93s CPU 20.04s WALL ( 726 calls)
cegterg:over : 3.20s CPU 3.23s WALL ( 594 calls)
cegterg:upda : 2.58s CPU 2.46s WALL ( 594 calls)
cegterg:last : 1.05s CPU 1.07s WALL ( 144 calls)
cdiaghg:chol : 0.77s CPU 0.76s WALL ( 726 calls)
cdiaghg:inve : 0.51s CPU 0.55s WALL ( 726 calls)
cdiaghg:para : 1.29s CPU 1.32s WALL ( 1452 calls)
Called by h_psi:
h_psi:vloc : 41.84s CPU 42.44s WALL ( 738 calls)
h_psi:vnl : 7.32s CPU 7.36s WALL ( 738 calls)
add_vuspsi : 3.82s CPU 3.84s WALL ( 738 calls)
General routines
calbec : 4.71s CPU 4.74s WALL ( 870 calls)
fft : 0.12s CPU 0.13s WALL ( 224 calls)
fftw : 48.78s CPU 49.25s WALL ( 170460 calls)
Parallel routines
fft_scatter : 34.45s CPU 34.90s WALL ( 170684 calls)
PWSCF : 1m45.08s CPU 1m49.12s WALL
This run was terminated on: 9:10:17 1Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=