Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:18
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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 68 68 18 2570 2570 366
Max 69 69 19 2575 2575 371
Sum 2477 2477 673 92589 92589 13301
bravais-lattice index = 14
lattice parameter (alat) = 9.8612 a.u.
unit-cell volume = 958.9228 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 82.00
number of Kohn-Sham states= 98
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)= 9.861157 celldm(2)= 1.000000 celldm(3)= 1.000000
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 1.000000 )
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 1.000000 )
PseudoPot. # 1 for Sb read from file:
/users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 6eab79124e5b154cf38452ae12125a85
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 1243 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
atomic species valence mass pseudopotential
Sb 5.00 121.76000 Sb( 1.00)
Ti 12.00 47.86700 Ti( 1.00)
48 Sym. Ops., with inversion, found (24 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 =( 0.5000000 )
( 1 0 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
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 ) ( 0.5000000 )
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 ) ( 0.5000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 )
isym = 9 180 deg rotation - cart. axis [1,0,1]
cryst. s( 9) = ( 0 0 1 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 1 0 0 ) ( 0.5000000 )
cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 )
isym = 10 180 deg rotation - cart. axis [-1,0,1]
cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( -1 0 0 ) ( 0.5000000 )
cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 )
( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
isym = 11 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 0 -1 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.5000000 )
( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
isym = 12 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( -1 0 0 ) ( 0.5000000 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 )
isym = 13 180 deg rotation - cart. axis [0,1,1]
cryst. s(13) = ( -1 0 0 ) f =( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
isym = 14 180 deg rotation - cart. axis [0,1,-1]
cryst. s(14) = ( -1 0 0 ) f =( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
isym = 15 90 deg rotation - cart. axis [-1,0,0]
cryst. s(15) = ( 1 0 0 ) f =( 0.5000000 )
( 0 0 -1 ) ( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
isym = 16 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 1 0 0 ) f =( 0.5000000 )
( 0 0 1 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 18 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 0 0 -1 )
( -1 0 0 )
( 0 1 0 )
cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 )
( -0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 19 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 0 0 -1 )
( 1 0 0 )
( 0 -1 0 )
cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 )
( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 20 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 0 1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 21 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 22 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( 0 -1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 -1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 0 1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 25 inversion
cryst. s(25) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(26) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(27) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(28) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(29) = ( 0 -1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 )
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(30) = ( 0 1 0 ) f =( 0.5000000 )
( 1 0 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 )
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(31) = ( 0 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(32) = ( 0 -1 0 ) f =( 0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( -1 0 0 ) ( 0.5000000 )
cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 )
( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(34) = ( 0 0 1 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 )
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(35) = ( 0 0 1 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( -1 0 0 ) ( 0.5000000 )
cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 )
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(36) = ( 0 0 -1 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 1 0 0 ) ( 0.5000000 )
cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 )
( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(37) = ( 1 0 0 ) f =( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(38) = ( 1 0 0 ) f =( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(39) = ( -1 0 0 ) f =( 0.5000000 )
( 0 0 1 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 )
( 0 0 -1 ) ( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(41) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(41) = ( -0.0000000 -1.0000000 -0.0000000 )
( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(42) = ( 0 0 1 )
( 1 0 0 )
( 0 -1 0 )
cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(43) = ( 0 0 1 )
( -1 0 0 )
( 0 1 0 )
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(44) = ( 0 0 -1 )
( 1 0 0 )
( 0 1 0 )
cart. s(44) = ( -0.0000000 1.0000000 0.0000000 )
( -0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(45) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(46) = ( 0 1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(47) = ( 0 1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(48) = ( 0 -1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(48) = ( -0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
double point group O_h (m-3m)
there are 16 classes and 6 irreducible representations
the character table:
E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6
-3C2 -6C2'
G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00
G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00
G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00
G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00
G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00
G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00
3s_h 6S4 -6S4 6s_d
-3s_h -6s_d
G_6+ 0.00 1.41 -1.41 0.00
G_7+ 0.00 -1.41 1.41 0.00
G_8+ 0.00 0.00 0.00 0.00
G_6- 0.00 -1.41 1.41 0.00
G_7- 0.00 1.41 -1.41 0.00
G_8- 0.00 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
8C3 17 19 20 18 24 21 22 23
120 deg rotation - cart. axis [-1,-1,-1]
-8C3 -17 -19 -20 -18 -24 -21 -22 -23
120 deg rotation - cart. axis [-1,-1,-1] E
3C2 -3C2 2 -2 4 -4 3 -3
180 deg rotation - cart. axis [0,0,1]
6C4 7 8 15 16 12 11
90 deg rotation - cart. axis [0,0,-1]
-6C4 -7 -8 -15 -16 -12 -11
90 deg rotation - cart. axis [0,0,-1] E
6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9
180 deg rotation - cart. axis [1,1,0]
i 25
inversion
-i -25
inversion E
8S6 41 43 44 42 48 45 46 47
inv. 120 deg rotation - cart. axis [-1,-1,-1]
-8S6 -41 -43 -44 -42 -48 -45 -46 -47
inv. 120 deg rotation - cart. axis [-1,-1,-1] E
3s_h-3s_h 26 -26 28 -28 27 -27
inv. 180 deg rotation - cart. axis [0,0,1]
6S4 31 32 39 40 36 35
inv. 90 deg rotation - cart. axis [0,0,-1]
-6S4 -31 -32 -39 -40 -36 -35
inv. 90 deg rotation - cart. axis [0,0,-1] E
6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000
Dense grid: 92589 G-vectors FFT dimensions: ( 60, 60, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.99 Mb ( 664, 98)
NL pseudopotentials 1.38 Mb ( 332, 272)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.02 Mb ( 2573)
G-vector shells 0.00 Mb ( 510)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 3.97 Mb ( 664, 392)
Each subspace H/S matrix 0.15 Mb ( 98, 98)
Each <psi_i|beta_j> matrix 0.81 Mb ( 272, 2, 98)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Initial potential from superposition of free atoms
starting charge 81.32721, renormalised to 82.00000
Starting wfc are 16 randomized atomic wfcs + 82 random wfc
total cpu time spent up to now is 2.6 secs
per-process dynamical memory: 38.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.37E-04, avg # of iterations = 5.9
total cpu time spent up to now is 19.5 secs
total energy = -732.18694787 Ry
Harris-Foulkes estimate = -732.42825503 Ry
estimated scf accuracy < 0.37398822 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.56E-04, avg # of iterations = 3.1
total cpu time spent up to now is 24.9 secs
total energy = -732.27131794 Ry
Harris-Foulkes estimate = -732.32755367 Ry
estimated scf accuracy < 0.08970194 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-04, avg # of iterations = 6.7
total cpu time spent up to now is 31.8 secs
total energy = -732.29887579 Ry
Harris-Foulkes estimate = -732.30544751 Ry
estimated scf accuracy < 0.01333597 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.63E-05, avg # of iterations = 12.3
total cpu time spent up to now is 40.4 secs
total energy = -732.30228198 Ry
Harris-Foulkes estimate = -732.30230533 Ry
estimated scf accuracy < 0.00019056 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.32E-07, avg # of iterations = 8.1
total cpu time spent up to now is 47.4 secs
total energy = -732.30238058 Ry
Harris-Foulkes estimate = -732.30238184 Ry
estimated scf accuracy < 0.00000286 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.49E-09, avg # of iterations = 4.5
total cpu time spent up to now is 53.1 secs
total energy = -732.30238186 Ry
Harris-Foulkes estimate = -732.30238190 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.22E-10, avg # of iterations = 4.8
total cpu time spent up to now is 58.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 11633 PWs) bands (ev):
-43.4394 -43.4394 -43.3994 -43.3994 -43.3994 -43.3994 -43.2777 -43.2777
-43.2777 -43.2777 -43.2777 -43.2777 -20.2693 -20.2693 -20.2693 -20.2693
-20.2339 -20.2339 -20.0856 -20.0856 -20.0856 -20.0856 -19.9417 -19.9417
-19.6044 -19.6044 -19.6036 -19.6036 -19.6036 -19.6036 -19.5852 -19.5852
-19.4372 -19.4372 -19.4372 -19.4372 -19.3823 -19.3823 -19.3823 -19.3823
-19.3427 -19.3427 -19.0419 -19.0419 -19.0378 -19.0378 -19.0378 -19.0378
2.1964 2.1964 3.4822 3.4822 8.8569 8.8569 9.2116 9.2116
9.2116 9.2116 9.6365 9.6365 10.0275 10.0275 10.0275 10.0275
11.1836 11.1836 11.1836 11.1836 11.8139 11.8139 11.8139 11.8139
11.8142 11.8142 11.9484 11.9484 12.7105 12.7105 12.9700 12.9700
12.9700 12.9700 12.9715 12.9715 13.5356 13.5356 13.5356 13.5356
14.5375 14.5375 15.2971 15.2971 15.3131 15.3131 15.3131 15.3131
15.6155 15.6155
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2000 ( 11560 PWs) bands (ev):
-43.4332 -43.4332 -43.4023 -43.4023 -43.3904 -43.3904 -43.2905 -43.2905
-43.2776 -43.2776 -43.2776 -43.2776 -20.2682 -20.2682 -20.2544 -20.2544
-20.2048 -20.2048 -20.0854 -20.0854 -20.0756 -20.0756 -19.9525 -19.9525
-19.6032 -19.6032 -19.6024 -19.6024 -19.5920 -19.5920 -19.5626 -19.5626
-19.4564 -19.4564 -19.4297 -19.4297 -19.3809 -19.3809 -19.3783 -19.3783
-19.3486 -19.3486 -19.1163 -19.1163 -19.0406 -19.0406 -19.0382 -19.0382
2.3529 2.3529 3.4135 3.4135 8.7447 8.7447 9.1359 9.1359
9.2581 9.2581 9.3190 9.3190 9.8345 9.8345 10.0328 10.0328
11.2841 11.2841 11.5556 11.5556 11.8688 11.8688 11.8690 11.8690
12.0691 12.0691 12.2324 12.2324 12.7546 12.7546 12.9579 12.9579
12.9637 12.9637 12.9713 12.9713 13.5002 13.5002 13.5031 13.5031
14.8131 14.8131 15.0694 15.0694 15.2174 15.2174 15.2230 15.2230
15.5454 15.5469
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4000 ( 11548 PWs) bands (ev):
-43.4212 -43.4212 -43.4101 -43.4101 -43.3623 -43.3623 -43.3234 -43.3234
-43.2776 -43.2776 -43.2776 -43.2776 -20.2646 -20.2646 -20.2582 -20.2582
-20.1248 -20.1248 -20.0913 -20.0913 -20.0396 -20.0396 -19.9854 -19.9854
-19.6015 -19.6015 -19.6009 -19.6009 -19.5486 -19.5486 -19.4986 -19.4986
-19.4825 -19.4825 -19.4084 -19.4084 -19.3935 -19.3935 -19.3689 -19.3689
-19.3589 -19.3589 -19.2994 -19.2994 -19.0403 -19.0403 -19.0392 -19.0392
2.7455 2.7455 3.1644 3.1644 8.4619 8.4619 8.6418 8.6418
9.2474 9.2474 9.3417 9.3417 9.9232 9.9232 10.0338 10.0338
11.8240 11.8240 11.9627 11.9627 11.9628 11.9628 12.2015 12.2015
12.3977 12.3977 12.4871 12.4871 12.8567 12.8567 12.8649 12.8649
12.8730 12.8730 12.9437 12.9437 13.0522 13.0522 13.2298 13.2298
14.4627 14.4627 14.9733 14.9734 15.1718 15.1718 15.1718 15.1719
15.4839 15.4841
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6330 0.6330
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2000 0.2000 ( 11562 PWs) bands (ev):
-43.4269 -43.4269 -43.3983 -43.3983 -43.3882 -43.3882 -43.2916 -43.2916
-43.2893 -43.2893 -43.2776 -43.2776 -20.2624 -20.2624 -20.2196 -20.2196
-20.1992 -20.1992 -20.0814 -20.0814 -20.0709 -20.0709 -19.9626 -19.9626
-19.6065 -19.6065 -19.5885 -19.5885 -19.5797 -19.5797 -19.5508 -19.5508
-19.4587 -19.4587 -19.4371 -19.4371 -19.3811 -19.3811 -19.3767 -19.3767
-19.3515 -19.3515 -19.1192 -19.1192 -19.1139 -19.1139 -19.0393 -19.0393
2.4975 2.4975 3.3757 3.3757 8.4831 8.4831 8.9162 8.9162
9.2229 9.2229 9.4297 9.4297 9.8371 9.8371 10.0715 10.0715
11.3606 11.3606 11.6455 11.6455 11.9200 11.9200 12.1689 12.1689
12.2021 12.2021 12.3651 12.3651 12.6498 12.6498 12.9543 12.9543
13.0480 13.0480 13.1216 13.1216 13.3867 13.3867 13.5016 13.5016
14.6371 14.6371 15.0520 15.0520 15.0658 15.0658 15.2982 15.2983
15.3525 15.3526
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 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 0.2000 0.4000 ( 11608 PWs) bands (ev):
-43.4167 -43.4167 -43.4014 -43.4014 -43.3628 -43.3628 -43.3237 -43.3237
-43.2904 -43.2904 -43.2776 -43.2776 -20.2625 -20.2625 -20.2121 -20.2121
-20.1223 -20.1223 -20.0857 -20.0857 -20.0424 -20.0424 -19.9932 -19.9932
-19.6070 -19.6070 -19.5766 -19.5766 -19.5377 -19.5377 -19.4923 -19.4923
-19.4816 -19.4816 -19.4243 -19.4243 -19.3932 -19.3932 -19.3737 -19.3737
-19.3542 -19.3542 -19.2984 -19.2984 -19.1168 -19.1168 -19.0395 -19.0395
2.8508 2.8508 3.2003 3.2003 8.1723 8.1723 8.3460 8.3460
9.3937 9.3937 9.5452 9.5452 9.9253 9.9253 10.2040 10.2040
11.6195 11.6195 11.9043 11.9043 12.0084 12.0084 12.3621 12.3621
12.3864 12.3864 12.5410 12.5410 12.6457 12.6457 12.9095 12.9095
13.1018 13.1018 13.2307 13.2307 13.2719 13.2719 13.3459 13.3459
14.3309 14.3309 14.8458 14.8458 14.8607 14.8607 14.9331 14.9331
15.0944 15.0944
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.6181 0.6181 0.0729 0.0729 0.0003 0.0003
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4000 0.4000 ( 11612 PWs) bands (ev):
-43.4136 -43.4136 -43.3757 -43.3757 -43.3589 -43.3589 -43.3283 -43.3283
-43.3192 -43.3192 -43.2775 -43.2775 -20.2637 -20.2637 -20.1272 -20.1272
-20.1094 -20.1094 -20.0750 -20.0750 -20.0464 -20.0464 -20.0171 -20.0171
-19.6072 -19.6072 -19.5182 -19.5182 -19.4914 -19.4914 -19.4892 -19.4892
-19.4729 -19.4729 -19.4466 -19.4466 -19.4026 -19.4026 -19.3779 -19.3779
-19.3510 -19.3510 -19.3054 -19.3054 -19.2871 -19.2871 -19.0397 -19.0397
3.0773 3.0773 3.2186 3.2186 7.7639 7.7639 7.9329 7.9329
9.6932 9.6932 9.8217 9.8217 9.9913 9.9913 10.5080 10.5080
11.4275 11.4275 11.6184 11.6184 11.8730 11.8730 12.0897 12.0897
12.4512 12.4512 12.7674 12.7674 12.8497 12.8497 13.2989 13.2989
13.3632 13.3632 13.5631 13.5631 13.6263 13.6263 13.7635 13.7635
13.9955 13.9955 14.3885 14.3885 14.5612 14.5614 14.5752 14.5755
14.7070 14.7072
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 0.0107 0.0107
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.2000 0.2000 ( 11596 PWs) bands (ev):
-43.4196 -43.4196 -43.3906 -43.3906 -43.3906 -43.3906 -43.2914 -43.2914
-43.2914 -43.2914 -43.2887 -43.2887 -20.2205 -20.2205 -20.2170 -20.2170
-20.1967 -20.1967 -20.0778 -20.0778 -20.0669 -20.0669 -19.9720 -19.9720
-19.6013 -19.6013 -19.5801 -19.5801 -19.5696 -19.5696 -19.5413 -19.5413
-19.4585 -19.4585 -19.4420 -19.4420 -19.3902 -19.3902 -19.3690 -19.3690
-19.3555 -19.3555 -19.1261 -19.1261 -19.1162 -19.1162 -19.1074 -19.1074
2.6304 2.6304 3.3583 3.3583 8.5534 8.5534 8.6953 8.6953
8.7699 8.7699 9.7631 9.7631 9.8649 9.8649 9.9980 9.9980
11.5790 11.5790 11.5977 11.5977 11.9492 11.9492 12.3532 12.3532
12.3659 12.3659 12.4595 12.4595 12.8060 12.8060 12.8985 12.8985
12.9194 12.9194 13.2842 13.2842 13.3893 13.3893 13.3939 13.3939
14.6023 14.6023 14.6230 14.6230 15.0842 15.0842 15.0900 15.0900
15.3641 15.3641
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.2000 0.4000 ( 11596 PWs) bands (ev):
-43.4072 -43.4072 -43.3974 -43.3974 -43.3634 -43.3634 -43.3240 -43.3240
-43.2908 -43.2908 -43.2901 -43.2901 -20.2166 -20.2166 -20.2094 -20.2094
-20.1203 -20.1203 -20.0815 -20.0815 -20.0442 -20.0442 -20.0003 -20.0003
-19.5983 -19.5983 -19.5662 -19.5662 -19.5284 -19.5284 -19.4865 -19.4865
-19.4812 -19.4812 -19.4280 -19.4280 -19.4020 -19.4020 -19.3705 -19.3705
-19.3576 -19.3576 -19.2985 -19.2985 -19.1242 -19.1242 -19.1086 -19.1086
2.9467 2.9467 3.2371 3.2371 8.1990 8.1990 8.2631 8.2631
9.0714 9.0714 9.5221 9.5221 10.0875 10.0875 10.1861 10.1861
11.8047 11.8047 11.8143 11.8143 11.9538 11.9538 12.3348 12.3348
12.5556 12.5556 12.6285 12.6285 12.8458 12.8458 12.8637 12.8637
13.1411 13.1411 13.1873 13.1873 13.3532 13.3532 13.5395 13.5395
14.2094 14.2094 14.4711 14.4711 14.6506 14.6506 14.6767 14.6767
15.2845 15.2847
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
0.9991 0.9991 0.9752 0.9752 0.0002 0.0002 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.4000 0.4000 ( 11576 PWs) bands (ev):
-43.4010 -43.4010 -43.3736 -43.3736 -43.3602 -43.3602 -43.3277 -43.3277
-43.3204 -43.3204 -43.2906 -43.2906 -20.2142 -20.2142 -20.1243 -20.1243
-20.1106 -20.1106 -20.0743 -20.0743 -20.0473 -20.0473 -20.0221 -20.0221
-19.5895 -19.5895 -19.5130 -19.5130 -19.4920 -19.4920 -19.4830 -19.4830
-19.4740 -19.4740 -19.4373 -19.4373 -19.4092 -19.4092 -19.3761 -19.3761
-19.3595 -19.3595 -19.3100 -19.3100 -19.2848 -19.2848 -19.1156 -19.1156
3.1483 3.1483 3.2646 3.2646 7.9682 7.9682 8.0824 8.0824
9.1926 9.1926 9.5382 9.5382 9.9761 9.9761 10.2558 10.2558
11.7659 11.7659 11.7859 11.7859 12.0180 12.0180 12.1296 12.1296
12.6445 12.6445 12.7781 12.7781 13.0525 13.0525 13.2117 13.2117
13.3254 13.3254 13.4844 13.4844 13.5283 13.5283 13.7455 13.7455
13.9277 13.9278 14.0666 14.0666 14.2985 14.2985 14.4049 14.4049
15.0298 15.0299
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 0.8671 0.8671
0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4000 ( 11590 PWs) bands (ev):
-43.3720 -43.3720 -43.3642 -43.3642 -43.3642 -43.3642 -43.3259 -43.3259
-43.3259 -43.3259 -43.3219 -43.3219 -20.1204 -20.1204 -20.1157 -20.1157
-20.1126 -20.1126 -20.0713 -20.0713 -20.0539 -20.0539 -20.0389 -20.0389
-19.5336 -19.5336 -19.4954 -19.4954 -19.4800 -19.4800 -19.4779 -19.4779
-19.4668 -19.4668 -19.4222 -19.4222 -19.4160 -19.4160 -19.3786 -19.3786
-19.3764 -19.3764 -19.3268 -19.3268 -19.2884 -19.2884 -19.2758 -19.2758
3.2838 3.2838 3.3297 3.3297 8.2977 8.2977 8.5013 8.5013
8.7040 8.7040 9.2795 9.2795 9.4799 9.4799 9.8014 9.8014
12.0222 12.0222 12.1569 12.1569 12.1885 12.1885 12.5634 12.5634
12.5968 12.5968 12.7576 12.7576 13.3543 13.3543 13.3593 13.3593
13.4323 13.4323 13.4910 13.4911 13.5052 13.5052 13.5445 13.5445
13.8196 13.8196 13.8273 13.8273 13.9218 13.9218 13.9295 13.9295
15.2624 15.2635
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 0.0002 0.0002 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 13.2373 ev
! total energy = -732.30238190 Ry
Harris-Foulkes estimate = -732.30238190 Ry
estimated scf accuracy < 2.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -272.84559820 Ry
hartree contribution = 164.70275802 Ry
xc contribution = -111.04511885 Ry
ewald contribution = -513.11376990 Ry
smearing contrib. (-TS) = -0.00065296 Ry
convergence has been achieved in 7 iterations
Writing output data file Ti3Sb.save
init_run : 1.35s CPU 1.44s WALL ( 1 calls)
electrons : 55.34s CPU 55.88s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.12s CPU 1.16s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 50.32s CPU 50.79s WALL ( 8 calls)
sum_band : 4.28s CPU 4.31s WALL ( 8 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls)
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.04s CPU 0.04s WALL ( 8 calls)
newd : 0.74s CPU 0.78s WALL ( 8 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.14s WALL ( 170 calls)
cegterg : 48.19s CPU 48.61s WALL ( 80 calls)
Called by sum_band:
sum_band:bec : 0.19s CPU 0.20s WALL ( 80 calls)
addusdens : 0.26s CPU 0.27s WALL ( 8 calls)
Called by *egterg:
h_psi : 25.50s CPU 25.68s WALL ( 641 calls)
s_psi : 1.74s CPU 1.80s WALL ( 641 calls)
g_psi : 0.06s CPU 0.08s WALL ( 551 calls)
cdiaghg : 14.26s CPU 14.42s WALL ( 621 calls)
cegterg:over : 2.71s CPU 2.73s WALL ( 551 calls)
cegterg:upda : 2.77s CPU 2.75s WALL ( 551 calls)
cegterg:last : 0.79s CPU 0.77s WALL ( 90 calls)
cdiaghg:chol : 0.87s CPU 0.89s WALL ( 621 calls)
cdiaghg:inve : 0.62s CPU 0.65s WALL ( 621 calls)
cdiaghg:para : 1.14s CPU 1.21s WALL ( 1242 calls)
Called by h_psi:
h_psi:vloc : 20.26s CPU 20.57s WALL ( 641 calls)
h_psi:vnl : 5.16s CPU 5.02s WALL ( 641 calls)
add_vuspsi : 2.73s CPU 2.66s WALL ( 641 calls)
General routines
calbec : 3.06s CPU 2.98s WALL ( 721 calls)
fft : 0.03s CPU 0.05s WALL ( 154 calls)
fftw : 21.79s CPU 22.23s WALL ( 128056 calls)
Parallel routines
fft_scatter : 7.07s CPU 7.30s WALL ( 128210 calls)
PWSCF : 0m59.43s CPU 1m 0.83s WALL
This run was terminated on: 21:13:19 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=