Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:50:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 62 41 11 2242 1175 175
Max 63 42 12 2249 1191 180
Sum 2249 1481 421 80797 42691 6403
bravais-lattice index = 14
lattice parameter (alat) = 9.6263 a.u.
unit-cell volume = 892.0174 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 112.00
number of Kohn-Sham states= 134
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 307.0000 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)= 9.626264 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 Mo read from file:
/users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1229 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 Sn read from file:
/users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82
Pseudo is Ultrasoft + core correction, Zval = 14.0
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
atomic species valence mass pseudopotential
Mo 14.00 95.94000 Mo( 1.00)
Sn 14.00 118.71000 Sn( 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: 80797 G-vectors FFT dimensions: ( 54, 54, 54)
Smooth grid: 42691 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.63 Mb ( 306, 134)
NL pseudopotentials 0.64 Mb ( 153, 272)
Each V/rho on FFT grid 0.09 Mb ( 5832)
Each G-vector array 0.02 Mb ( 2244)
G-vector shells 0.00 Mb ( 462)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.50 Mb ( 306, 536)
Each subspace H/S matrix 0.27 Mb ( 134, 134)
Each <psi_i|beta_j> matrix 1.11 Mb ( 272, 2, 134)
Arrays for rho mixing 0.71 Mb ( 5832, 8)
Initial potential from superposition of free atoms
starting charge 111.99243, renormalised to 112.00000
Starting wfc are 156 randomized atomic wfcs
total cpu time spent up to now is 4.3 secs
per-process dynamical memory: 46.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.60E-04, avg # of iterations = 4.7
total cpu time spent up to now is 12.4 secs
total energy = -1163.10923715 Ry
Harris-Foulkes estimate = -1163.30717208 Ry
estimated scf accuracy < 0.29528494 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.64E-04, avg # of iterations = 3.1
total cpu time spent up to now is 16.9 secs
total energy = -1163.17470061 Ry
Harris-Foulkes estimate = -1163.20289429 Ry
estimated scf accuracy < 0.04144838 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-05, avg # of iterations = 4.4
total cpu time spent up to now is 22.4 secs
total energy = -1163.18690147 Ry
Harris-Foulkes estimate = -1163.18996124 Ry
estimated scf accuracy < 0.00501246 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.48E-06, avg # of iterations = 4.7
total cpu time spent up to now is 27.8 secs
total energy = -1163.18830123 Ry
Harris-Foulkes estimate = -1163.18842982 Ry
estimated scf accuracy < 0.00034185 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.05E-07, avg # of iterations = 3.6
total cpu time spent up to now is 32.2 secs
total energy = -1163.18837029 Ry
Harris-Foulkes estimate = -1163.18837188 Ry
estimated scf accuracy < 0.00000595 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.31E-09, avg # of iterations = 4.3
total cpu time spent up to now is 37.6 secs
total energy = -1163.18837272 Ry
Harris-Foulkes estimate = -1163.18837273 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.73E-10, avg # of iterations = 3.4
total cpu time spent up to now is 42.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5377 PWs) bands (ev):
-41.1450 -41.1450 -41.0759 -41.0759 -41.0759 -41.0759 -40.8579 -40.8579
-40.8578 -40.8578 -40.8578 -40.8578 -17.1285 -17.1285 -17.1285 -17.1285
-17.0908 -17.0908 -16.7604 -16.7604 -16.7604 -16.7604 -16.5400 -16.5400
-14.8293 -14.8293 -14.8293 -14.8293 -14.7991 -14.7991 -14.6028 -14.6028
-14.3325 -14.3325 -14.3325 -14.3325 -14.2137 -14.2137 -14.2137 -14.2137
-14.1309 -14.1309 -13.7557 -13.7557 -13.7557 -13.7557 -13.7539 -13.7539
-1.9279 -1.9279 -1.9279 -1.9279 -1.9211 -1.9211 -1.9211 -1.9211
-0.9115 -0.9115 -0.9115 -0.9115 -0.9043 -0.9043 -0.9043 -0.9043
-0.8934 -0.8934 -0.8807 -0.8807 9.6668 9.6668 11.4028 11.4028
15.1081 15.1081 15.2334 15.2334 15.2334 15.2334 15.4725 15.4725
15.6577 15.6577 15.6577 15.6577 15.8597 15.8597 15.8597 15.8597
16.2640 16.2640 17.0522 17.0522 17.0987 17.0987 17.0987 17.0987
17.2653 17.2653 18.1884 18.1884 18.1894 18.1894 18.1894 18.1894
18.6062 18.6062 18.6062 18.6062 20.8383 20.8383 20.9101 20.9101
20.9101 20.9101 21.9405 21.9405 21.9405 21.9405 22.2614 22.2614
22.2614 22.2614 22.2968 22.2968 22.3456 22.3456 22.4043 22.4043
22.4044 22.4045 22.5253 22.5253 22.7783 22.7783
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2000 ( 5318 PWs) bands (ev):
-41.1334 -41.1334 -41.0804 -41.0804 -41.0592 -41.0592 -40.8807 -40.8807
-40.8578 -40.8578 -40.8578 -40.8578 -17.1265 -17.1265 -17.1106 -17.1106
-17.0486 -17.0486 -16.7724 -16.7724 -16.7448 -16.7448 -16.5620 -16.5620
-14.8265 -14.8265 -14.8150 -14.8150 -14.7545 -14.7545 -14.5759 -14.5759
-14.3719 -14.3719 -14.3155 -14.3155 -14.2104 -14.2104 -14.2052 -14.2052
-14.1422 -14.1422 -13.8869 -13.8869 -13.7563 -13.7563 -13.7561 -13.7561
-1.9298 -1.9298 -1.9266 -1.9266 -1.9239 -1.9239 -1.9209 -1.9209
-0.9133 -0.9133 -0.9093 -0.9093 -0.9071 -0.9071 -0.9037 -0.9037
-0.8941 -0.8941 -0.8836 -0.8836 9.9078 9.9078 11.3192 11.3192
14.9726 14.9726 15.2214 15.2214 15.3352 15.3352 15.3678 15.3678
15.6656 15.6656 15.7831 15.7831 15.8478 15.8478 16.3995 16.3995
16.5658 16.5658 16.7474 16.7474 16.9911 16.9911 17.0115 17.0115
17.3864 17.3864 18.1561 18.1561 18.3044 18.3044 18.3156 18.3156
18.6964 18.6964 18.7205 18.7205 20.5918 20.5918 20.7811 20.7811
20.8050 20.8050 21.5579 21.5579 21.6576 21.6576 21.9833 21.9833
22.0532 22.0532 22.1661 22.1661 22.2346 22.2346 22.2443 22.2443
22.4248 22.4248 22.5399 22.5399 22.5923 22.5923
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4000 ( 5338 PWs) bands (ev):
-41.1130 -41.1130 -41.0940 -41.0940 -41.0095 -41.0095 -40.9399 -40.9399
-40.8577 -40.8577 -40.8577 -40.8577 -17.1209 -17.1209 -17.1138 -17.1138
-16.9191 -16.9191 -16.8180 -16.8180 -16.6979 -16.6979 -16.6244 -16.6244
-14.8204 -14.8204 -14.8153 -14.8153 -14.5883 -14.5883 -14.4824 -14.4824
-14.4576 -14.4576 -14.2713 -14.2713 -14.2519 -14.2519 -14.1846 -14.1846
-14.1787 -14.1787 -14.1626 -14.1626 -13.7587 -13.7587 -13.7579 -13.7579
-1.9327 -1.9327 -1.9308 -1.9308 -1.9226 -1.9226 -1.9209 -1.9209
-0.9160 -0.9160 -0.9136 -0.9136 -0.9052 -0.9052 -0.9033 -0.9033
-0.8932 -0.8932 -0.8892 -0.8892 10.4978 10.4978 11.0496 11.0496
14.4442 14.4442 14.6434 14.6434 15.4297 15.4297 15.4812 15.4812
15.8363 15.8363 15.9040 15.9040 16.5386 16.5386 16.5450 16.5450
17.0351 17.0351 17.2834 17.2834 17.2834 17.2834 17.6880 17.6880
17.8249 17.8249 17.9945 17.9945 17.9983 17.9983 18.0081 18.0081
18.4385 18.4385 18.6272 18.6272 19.8340 19.8340 20.7286 20.7286
20.7456 20.7456 20.9081 20.9081 21.2463 21.2463 21.3142 21.3142
21.6475 21.6475 21.6587 21.6587 22.0643 22.0643 22.2615 22.2615
22.2887 22.2887 22.5311 22.5311 22.7114 22.7114
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2000 0.2000 ( 5315 PWs) bands (ev):
-41.1225 -41.1225 -41.0733 -41.0733 -41.0554 -41.0554 -40.8828 -40.8828
-40.8787 -40.8787 -40.8576 -40.8576 -17.1189 -17.1189 -17.0632 -17.0632
-17.0404 -17.0404 -16.7711 -16.7711 -16.7452 -16.7452 -16.5830 -16.5830
-14.8255 -14.8255 -14.7648 -14.7648 -14.7422 -14.7422 -14.5536 -14.5536
-14.3757 -14.3757 -14.3299 -14.3299 -14.2115 -14.2115 -14.2008 -14.2008
-14.1479 -14.1479 -13.8958 -13.8958 -13.8811 -13.8811 -13.7565 -13.7565
-1.9302 -1.9302 -1.9271 -1.9271 -1.9254 -1.9254 -1.9220 -1.9220
-0.9136 -0.9136 -0.9096 -0.9096 -0.9075 -0.9075 -0.9047 -0.9047
-0.8951 -0.8951 -0.8864 -0.8864 10.1343 10.1343 11.2925 11.2925
14.8592 14.8592 15.0472 15.0472 15.3401 15.3401 15.4200 15.4200
15.8690 15.8690 15.9100 15.9100 16.0532 16.0532 16.5953 16.5953
16.6961 16.6961 16.7881 16.7881 16.9135 16.9135 16.9456 16.9456
17.4792 17.4792 18.2242 18.2242 18.3121 18.3121 18.3290 18.3290
18.6824 18.6824 18.8489 18.8489 20.2540 20.2540 20.5361 20.5361
20.8089 20.8089 21.1471 21.1471 21.6017 21.6017 21.7388 21.7388
21.9127 21.9127 21.9142 21.9142 22.0062 22.0062 22.1264 22.1264
22.2884 22.2884 22.4948 22.4948 22.6751 22.6751
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0001 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2000 0.4000 ( 5336 PWs) bands (ev):
-41.1051 -41.1051 -41.0784 -41.0784 -41.0101 -41.0101 -40.9406 -40.9406
-40.8807 -40.8807 -40.8578 -40.8578 -17.1180 -17.1180 -17.0533 -17.0533
-16.9165 -16.9165 -16.8122 -16.8122 -16.7091 -16.7091 -16.6415 -16.6415
-14.8256 -14.8256 -14.7495 -14.7495 -14.5758 -14.5758 -14.4767 -14.4767
-14.4422 -14.4422 -14.3011 -14.3011 -14.2507 -14.2507 -14.2098 -14.2098
-14.1693 -14.1693 -14.1502 -14.1502 -13.8901 -13.8901 -13.7578 -13.7578
-1.9330 -1.9330 -1.9312 -1.9312 -1.9247 -1.9247 -1.9217 -1.9217
-0.9172 -0.9172 -0.9115 -0.9115 -0.9074 -0.9074 -0.9038 -0.9038
-0.8952 -0.8952 -0.8911 -0.8911 10.6754 10.6754 11.1343 11.1343
14.4417 14.4417 14.5532 14.5532 15.3980 15.3980 15.6397 15.6397
15.9908 15.9908 16.0442 16.0442 16.5222 16.5222 16.8872 16.8872
16.9947 16.9947 17.0795 17.0795 17.1105 17.1105 17.5648 17.5648
17.8528 17.8528 18.1678 18.1678 18.2038 18.2038 18.2240 18.2240
18.5246 18.5246 18.8261 18.8261 19.7108 19.7108 20.2390 20.2390
20.5924 20.5924 20.6437 20.6437 20.7526 20.7526 21.0456 21.0456
21.4840 21.4840 21.6560 21.6560 21.7960 21.7960 21.9154 21.9154
22.2215 22.2215 22.4778 22.4778 22.5736 22.5736
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4000 0.4000 ( 5328 PWs) bands (ev):
-41.0996 -41.0996 -41.0327 -41.0327 -41.0032 -41.0032 -40.9485 -40.9485
-40.9324 -40.9324 -40.8577 -40.8577 -17.1182 -17.1182 -16.9330 -16.9330
-16.8946 -16.8946 -16.8121 -16.8121 -16.7396 -16.7396 -16.6802 -16.6802
-14.8267 -14.8267 -14.5709 -14.5709 -14.5435 -14.5435 -14.4515 -14.4515
-14.4210 -14.4210 -14.3425 -14.3425 -14.2613 -14.2613 -14.2515 -14.2515
-14.2204 -14.2204 -14.1400 -14.1400 -14.1234 -14.1234 -13.7596 -13.7596
-1.9351 -1.9351 -1.9335 -1.9335 -1.9262 -1.9262 -1.9217 -1.9217
-0.9202 -0.9202 -0.9098 -0.9098 -0.9091 -0.9091 -0.9066 -0.9066
-0.8961 -0.8961 -0.8935 -0.8935 11.0568 11.0568 11.2430 11.2430
14.1150 14.1150 14.3741 14.3741 15.7494 15.7494 16.0587 16.0587
16.2364 16.2364 16.3360 16.3360 16.3853 16.3853 16.7571 16.7571
16.7985 16.7985 16.8617 16.8617 17.3067 17.3067 17.6336 17.6336
18.3103 18.3103 18.5352 18.5352 18.5627 18.5627 18.7853 18.7853
18.8058 18.8058 18.9170 18.9170 19.3848 19.3848 19.5865 19.5865
19.8649 19.8649 20.0160 20.0160 20.3904 20.3904 20.4821 20.4821
21.0542 21.0542 21.1084 21.1084 21.2819 21.2819 21.9461 21.9461
21.9723 21.9723 22.2453 22.2453 22.3975 22.3976
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 5326 PWs) bands (ev):
-41.1096 -41.1096 -41.0597 -41.0597 -41.0597 -41.0597 -40.8825 -40.8825
-40.8825 -40.8825 -40.8776 -40.8776 -17.0617 -17.0617 -17.0612 -17.0612
-17.0358 -17.0358 -16.7624 -16.7624 -16.7544 -16.7544 -16.6030 -16.6030
-14.7949 -14.7949 -14.7399 -14.7399 -14.7336 -14.7336 -14.5342 -14.5342
-14.3708 -14.3708 -14.3440 -14.3440 -14.2283 -14.2283 -14.1850 -14.1850
-14.1563 -14.1563 -13.9170 -13.9170 -13.8816 -13.8816 -13.8691 -13.8691
-1.9297 -1.9297 -1.9283 -1.9283 -1.9259 -1.9259 -1.9244 -1.9244
-0.9120 -0.9120 -0.9119 -0.9119 -0.9066 -0.9066 -0.9063 -0.9063
-0.8968 -0.8968 -0.8892 -0.8892 10.3469 10.3469 11.2997 11.2997
14.8741 14.8741 15.0912 15.0912 15.1634 15.1634 15.5557 15.5557
15.6585 15.6585 16.3252 16.3252 16.3330 16.3330 16.3450 16.3450
16.8670 16.8670 16.9065 16.9065 16.9877 16.9877 17.0051 17.0051
17.5531 17.5531 18.3104 18.3104 18.3248 18.3248 18.3326 18.3326
18.6770 18.6770 18.7149 18.7149 20.0267 20.0267 20.0620 20.0620
21.0115 21.0115 21.1266 21.1266 21.1646 21.1646 21.6163 21.6163
21.7976 21.7976 21.8732 21.8732 21.8878 21.8878 21.9490 21.9490
21.9581 21.9581 22.5164 22.5164 22.5190 22.5191
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9874 0.9874
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 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2000 0.4000 ( 5325 PWs) bands (ev):
-41.0883 -41.0883 -41.0714 -41.0714 -41.0111 -41.0111 -40.9410 -40.9410
-40.8814 -40.8814 -40.8801 -40.8801 -17.0574 -17.0574 -17.0492 -17.0492
-16.9143 -16.9143 -16.8068 -16.8068 -16.7202 -16.7202 -16.6584 -16.6584
-14.7870 -14.7870 -14.7281 -14.7281 -14.5653 -14.5653 -14.4698 -14.4698
-14.4288 -14.4288 -14.3119 -14.3119 -14.2625 -14.2625 -14.2115 -14.2115
-14.1687 -14.1687 -14.1554 -14.1554 -13.9096 -13.9096 -13.8694 -13.8694
-1.9329 -1.9329 -1.9308 -1.9308 -1.9267 -1.9267 -1.9238 -1.9238
-0.9165 -0.9165 -0.9108 -0.9108 -0.9088 -0.9088 -0.9045 -0.9045
-0.8979 -0.8979 -0.8935 -0.8935 10.8413 10.8413 11.2200 11.2200
14.5275 14.5275 14.6470 14.6470 15.3807 15.3807 15.6022 15.6022
15.9848 15.9848 16.2321 16.2321 16.6888 16.6888 16.8171 16.8171
17.0575 17.0575 17.0727 17.0727 17.1567 17.1567 17.7566 17.7566
17.8069 17.8069 17.9589 17.9589 18.3200 18.3200 18.4305 18.4305
18.6122 18.6122 18.7421 18.7421 19.4634 19.4634 19.7464 19.7464
20.2596 20.2596 20.5615 20.5615 21.0504 21.0504 21.2000 21.2000
21.3378 21.3378 21.4302 21.4302 21.6164 21.6164 21.7729 21.7729
21.9797 21.9797 22.2051 22.2051 22.5779 22.5779
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4000 0.4000 ( 5336 PWs) bands (ev):
-41.0775 -41.0775 -41.0291 -41.0291 -41.0057 -41.0057 -40.9475 -40.9475
-40.9344 -40.9344 -40.8811 -40.8811 -17.0533 -17.0533 -16.9269 -16.9269
-16.8969 -16.8969 -16.8076 -16.8076 -16.7505 -16.7505 -16.6985 -16.6985
-14.7696 -14.7696 -14.5746 -14.5746 -14.5311 -14.5311 -14.4431 -14.4431
-14.4158 -14.4158 -14.3311 -14.3311 -14.2830 -14.2830 -14.2331 -14.2331
-14.2226 -14.2226 -14.1581 -14.1581 -14.1318 -14.1318 -13.8883 -13.8883
-1.9342 -1.9342 -1.9326 -1.9326 -1.9286 -1.9286 -1.9248 -1.9248
-0.9179 -0.9179 -0.9106 -0.9106 -0.9093 -0.9093 -0.9071 -0.9071
-0.9000 -0.9000 -0.8966 -0.8966 11.1884 11.1884 11.3394 11.3394
14.3714 14.3714 14.6281 14.6281 15.6050 15.6050 15.9046 15.9046
16.0074 16.0074 16.4375 16.4375 16.6485 16.6485 16.8239 16.8239
16.9935 16.9935 17.0795 17.0795 17.3198 17.3198 17.6751 17.6751
18.2854 18.2854 18.3459 18.3459 18.4665 18.4665 18.5730 18.5730
18.7691 18.7691 18.8101 18.8101 19.1193 19.1193 19.2417 19.2417
19.8198 19.8198 20.1428 20.1428 20.6627 20.6627 20.7564 20.7564
20.9591 20.9591 21.2281 21.2281 21.2579 21.2579 21.6015 21.6015
21.8713 21.8713 21.9968 21.9968 22.2914 22.2914
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.1712 0.1712 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4000 0.4000 ( 5337 PWs) bands (ev):
-41.0262 -41.0262 -41.0125 -41.0125 -41.0125 -41.0125 -40.9443 -40.9443
-40.9443 -40.9443 -40.9372 -40.9372 -16.9190 -16.9190 -16.9082 -16.9082
-16.9002 -16.9002 -16.7948 -16.7948 -16.7855 -16.7855 -16.7527 -16.7527
-14.6354 -14.6354 -14.5434 -14.5434 -14.5008 -14.5008 -14.4252 -14.4252
-14.4087 -14.4087 -14.3096 -14.3096 -14.2983 -14.2983 -14.2691 -14.2691
-14.2092 -14.2092 -14.2063 -14.2063 -14.1555 -14.1555 -14.1353 -14.1353
-1.9328 -1.9328 -1.9328 -1.9328 -1.9302 -1.9302 -1.9302 -1.9302
-0.9136 -0.9136 -0.9133 -0.9133 -0.9094 -0.9094 -0.9091 -0.9091
-0.9043 -0.9043 -0.9012 -0.9012 11.4430 11.4430 11.5010 11.5010
14.8789 14.8789 15.1244 15.1244 15.1934 15.1934 15.7803 15.7803
15.8822 15.8822 16.2344 16.2344 17.0152 17.0152 17.0214 17.0214
17.0266 17.0266 17.5135 17.5135 17.5492 17.5492 17.5817 17.5817
18.2118 18.2118 18.2346 18.2346 18.5107 18.5107 18.6565 18.6565
18.7080 18.7080 18.7360 18.7360 18.8837 18.8837 18.9255 18.9255
19.5507 19.5507 19.5765 19.5765 20.9814 20.9814 20.9980 20.9980
21.0553 21.0553 21.1265 21.1265 21.2520 21.2520 21.4628 21.4628
21.5143 21.5143 21.7281 21.7281 21.8198 21.8198
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 20.1213 ev
! total energy = -1163.18837277 Ry
Harris-Foulkes estimate = -1163.18837277 Ry
estimated scf accuracy < 9.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -178.75897051 Ry
hartree contribution = 168.08450774 Ry
xc contribution = -213.71827077 Ry
ewald contribution = -938.79545219 Ry
smearing contrib. (-TS) = -0.00018704 Ry
convergence has been achieved in 7 iterations
Writing output data file SnMo3.save
init_run : 1.59s CPU 2.20s WALL ( 1 calls)
electrons : 37.78s CPU 38.26s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.24s CPU 1.27s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 32.57s CPU 32.94s WALL ( 8 calls)
sum_band : 4.34s CPU 4.40s WALL ( 8 calls)
v_of_rho : 0.03s CPU 0.04s WALL ( 8 calls)
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.03s CPU 0.03s WALL ( 8 calls)
newd : 0.91s CPU 0.93s WALL ( 8 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.09s CPU 0.06s WALL ( 170 calls)
cegterg : 31.50s CPU 31.87s WALL ( 80 calls)
Called by sum_band:
sum_band:bec : 0.78s CPU 0.77s WALL ( 80 calls)
addusdens : 0.44s CPU 0.45s WALL ( 8 calls)
Called by *egterg:
h_psi : 16.30s CPU 16.55s WALL ( 394 calls)
s_psi : 2.60s CPU 2.59s WALL ( 394 calls)
g_psi : 0.02s CPU 0.03s WALL ( 304 calls)
cdiaghg : 10.31s CPU 10.40s WALL ( 374 calls)
cegterg:over : 1.22s CPU 1.22s WALL ( 304 calls)
cegterg:upda : 0.94s CPU 0.97s WALL ( 304 calls)
cegterg:last : 0.36s CPU 0.38s WALL ( 80 calls)
cdiaghg:chol : 0.64s CPU 0.65s WALL ( 374 calls)
cdiaghg:inve : 0.50s CPU 0.47s WALL ( 374 calls)
cdiaghg:para : 0.85s CPU 0.89s WALL ( 748 calls)
Called by h_psi:
h_psi:vloc : 12.64s CPU 12.83s WALL ( 394 calls)
h_psi:vnl : 3.62s CPU 3.66s WALL ( 394 calls)
add_vuspsi : 2.06s CPU 2.07s WALL ( 394 calls)
General routines
calbec : 2.17s CPU 2.17s WALL ( 474 calls)
fft : 0.07s CPU 0.08s WALL ( 242 calls)
ffts : 0.00s CPU 0.01s WALL ( 64 calls)
fftw : 14.02s CPU 14.33s WALL ( 135740 calls)
interpolate : 0.03s CPU 0.03s WALL ( 64 calls)
Parallel routines
fft_scatter : 4.50s CPU 4.73s WALL ( 136046 calls)
PWSCF : 42.50s CPU 44.56s WALL
This run was terminated on: 20:51:36 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=