Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43:26
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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized
file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 94 29 9 4148 722 119
Max 95 30 10 4153 730 123
Sum 3397 1069 325 149397 26145 4337
bravais-lattice index = 14
lattice parameter (alat) = 8.1825 a.u.
unit-cell volume = 547.8481 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 42.00
number of Kohn-Sham states= 50
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 639.0000 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)= 8.182514 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 Cd read from file:
/users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1d41bce1441572f114805845d9d822b0
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1239 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 F read from file:
/users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1105 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for K read from file:
/users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1165 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
Cd 12.00 112.41100 Cd( 1.00)
F 7.00 18.99840 F( 1.00)
K 9.00 39.09830 K( 1.00)
48 Sym. Ops., with inversion, found
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 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cart. axis [1,0,1]
cryst. s( 9) = ( 0 0 1 )
( 0 -1 0 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 10 180 deg rotation - cart. axis [-1,0,1]
cryst. s(10) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 )
( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 11 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 0 -1 )
( 0 1 0 )
( 1 0 0 )
cart. s(11) = ( -0.0000000 0.0000000 1.0000000 )
( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 0 1 )
( 0 1 0 )
( -1 0 0 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 13 180 deg rotation - cart. axis [0,1,1]
cryst. s(13) = ( -1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 14 180 deg rotation - cart. axis [0,1,-1]
cryst. s(14) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 15 90 deg rotation - cart. axis [-1,0,0]
cryst. s(15) = ( 1 0 0 )
( 0 0 -1 )
( 0 1 0 )
cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 16 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 1 0 0 )
( 0 0 1 )
( 0 -1 0 )
cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
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 )
( -1 0 0 )
( 0 0 1 )
cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(30) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(31) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(32) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(33) = ( 0 0 -1 )
( 0 1 0 )
( -1 0 0 )
cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 )
( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(34) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(35) = ( 0 0 1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(36) = ( 0 0 -1 )
( 0 -1 0 )
( 1 0 0 )
cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 )
( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(37) = ( 1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(38) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(39) = ( -1 0 0 )
( 0 0 1 )
( 0 -1 0 )
cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(40) = ( -1 0 0 )
( 0 0 -1 )
( 0 1 0 )
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889
k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556
k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111
k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556
k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556
k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556
k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889
k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370
k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111
k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556
k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111
k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111
k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778
k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370
k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556
k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778
k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889
k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556
k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111
k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556
k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556
k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556
k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889
k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370
k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111
k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556
k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111
k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111
k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778
k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370
k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556
k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778
k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296
Dense grid: 149397 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 26145 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.14 Mb ( 180, 50)
NL pseudopotentials 0.15 Mb ( 90, 110)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.03 Mb ( 4150)
G-vector shells 0.01 Mb ( 759)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.55 Mb ( 180, 200)
Each subspace H/S matrix 0.04 Mb ( 50, 50)
Each <psi_i|beta_j> matrix 0.17 Mb ( 110, 2, 50)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Initial potential from superposition of free atoms
starting charge 41.97730, renormalised to 42.00000
Starting wfc are 58 randomized atomic wfcs
total cpu time spent up to now is 5.1 secs
per-process dynamical memory: 39.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.5
total cpu time spent up to now is 7.7 secs
total energy = -305.41407324 Ry
Harris-Foulkes estimate = -305.81075994 Ry
estimated scf accuracy < 0.55081008 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-03, avg # of iterations = 4.9
total cpu time spent up to now is 10.5 secs
total energy = -305.52951785 Ry
Harris-Foulkes estimate = -305.83554406 Ry
estimated scf accuracy < 0.64372817 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-03, avg # of iterations = 2.0
total cpu time spent up to now is 12.6 secs
total energy = -305.66530703 Ry
Harris-Foulkes estimate = -305.66782300 Ry
estimated scf accuracy < 0.00619907 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-05, avg # of iterations = 5.5
total cpu time spent up to now is 15.8 secs
total energy = -305.66805748 Ry
Harris-Foulkes estimate = -305.66823898 Ry
estimated scf accuracy < 0.00069224 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.65E-06, avg # of iterations = 4.5
total cpu time spent up to now is 18.3 secs
total energy = -305.66816304 Ry
Harris-Foulkes estimate = -305.66816199 Ry
estimated scf accuracy < 0.00000309 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.37E-09, avg # of iterations = 3.3
total cpu time spent up to now is 20.9 secs
total energy = -305.66816494 Ry
Harris-Foulkes estimate = -305.66816456 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-10, avg # of iterations = 2.5
total cpu time spent up to now is 23.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev):
-23.9798 -23.9798 -17.4233 -17.4233 -17.0952 -17.0952 -17.0952 -17.0952
-7.6239 -7.6239 -7.3583 -7.3583 -7.3583 -7.3583 -1.5801 -1.5801
-1.5801 -1.5801 -1.0184 -1.0184 -0.6446 -0.6446 -0.6446 -0.6446
0.0798 0.0798 0.1570 0.1570 0.1570 0.1570 1.7734 1.7734
1.7734 1.7734 1.8023 1.8023 1.8245 1.8245 1.8900 1.8900
1.8900 1.8900 6.9780 6.9780 11.9423 11.9423 11.9423 11.9423
12.6491 12.6491
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3259 PWs) bands (ev):
-23.9782 -23.9782 -17.4001 -17.4001 -17.0990 -17.0990 -17.0945 -17.0945
-7.6230 -7.6230 -7.3601 -7.3601 -7.3543 -7.3543 -1.8102 -1.8102
-1.5980 -1.5980 -1.2565 -1.2565 -1.0704 -1.0704 -0.6490 -0.6490
0.1452 0.1452 0.1988 0.1988 0.7657 0.7657 1.7442 1.7442
1.7808 1.7808 1.8138 1.8138 1.8441 1.8441 1.8736 1.8736
1.9168 1.9168 7.4477 7.4477 12.0084 12.0084 12.1157 12.1157
12.8024 12.8024
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3258 PWs) bands (ev):
-23.9748 -23.9748 -17.3526 -17.3526 -17.1070 -17.1070 -17.0928 -17.0928
-7.6214 -7.6214 -7.3632 -7.3632 -7.3462 -7.3462 -2.4489 -2.4489
-1.6404 -1.6404 -1.5519 -1.5519 -1.1517 -1.1517 -0.6534 -0.6534
0.2147 0.2147 0.2606 0.2606 1.1262 1.1262 1.6746 1.6746
1.7763 1.7763 1.8090 1.8090 1.9192 1.9192 2.0028 2.0028
2.0150 2.0150 8.6140 8.6140 11.5417 11.5417 12.4833 12.4833
13.6807 13.6808
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev):
-23.9732 -23.9732 -17.3283 -17.3283 -17.1113 -17.1113 -17.0920 -17.0920
-7.6207 -7.6207 -7.3645 -7.3645 -7.3422 -7.3422 -2.7376 -2.7376
-1.6649 -1.6649 -1.6245 -1.6245 -1.1831 -1.1831 -0.6544 -0.6544
0.2422 0.2422 0.2835 0.2835 1.1441 1.1441 1.6400 1.6400
1.7694 1.7694 1.8013 1.8013 1.9692 1.9692 2.0714 2.0714
2.1277 2.1277 9.6137 9.6137 10.7996 10.7996 12.6797 12.6797
13.7561 13.7564
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3261 PWs) bands (ev):
-23.9766 -23.9766 -17.3762 -17.3762 -17.1004 -17.1004 -17.0958 -17.0958
-7.6237 -7.6237 -7.3634 -7.3634 -7.3520 -7.3520 -1.9266 -1.9266
-1.7102 -1.7102 -1.3595 -1.3595 -1.1365 -1.1365 -1.1004 -1.1004
0.2149 0.2149 0.4246 0.4246 1.0828 1.0828 1.6316 1.6316
1.7376 1.7376 1.8200 1.8200 1.8450 1.8450 1.8957 1.8957
2.1892 2.1892 7.8521 7.8521 12.1783 12.1783 12.2533 12.2533
12.8503 12.8503
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1667 0.3333 ( 3272 PWs) bands (ev):
-23.9734 -23.9734 -17.3269 -17.3269 -17.1077 -17.1077 -17.0951 -17.0951
-7.6255 -7.6255 -7.3693 -7.3693 -7.3479 -7.3479 -2.4773 -2.4773
-1.7861 -1.7861 -1.5976 -1.5976 -1.2706 -1.2706 -1.1649 -1.1649
0.2938 0.2938 0.5326 0.5326 1.2798 1.2798 1.5938 1.5938
1.6925 1.6925 1.8409 1.8409 1.9362 1.9362 1.9893 1.9893
2.5512 2.5512 8.9055 8.9055 11.7751 11.7751 12.6249 12.6249
13.4670 13.4671
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3292 PWs) bands (ev):
-23.9719 -23.9719 -17.3011 -17.3011 -17.1124 -17.1124 -17.0945 -17.0945
-7.6264 -7.6264 -7.3721 -7.3721 -7.3459 -7.3459 -2.7545 -2.7545
-1.8091 -1.8091 -1.6697 -1.6697 -1.3151 -1.3151 -1.1736 -1.1736
0.3255 0.3255 0.5638 0.5638 1.2456 1.2456 1.6194 1.6194
1.6669 1.6669 1.8318 1.8318 1.9997 1.9997 2.0709 2.0709
2.7095 2.7095 9.8368 9.8368 11.0505 11.0505 12.8572 12.8572
13.5574 13.5574
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3289 PWs) bands (ev):
-23.9706 -23.9706 -17.2720 -17.2720 -17.1107 -17.1107 -17.1007 -17.1007
-7.6341 -7.6341 -7.3841 -7.3841 -7.3477 -7.3477 -2.6493 -2.6493
-2.1671 -2.1671 -1.7404 -1.7404 -1.5396 -1.5396 -1.3056 -1.3056
0.3939 0.3939 0.6967 0.6967 1.4401 1.4401 1.4996 1.4996
1.6901 1.6901 1.9256 1.9256 1.9616 1.9616 2.0602 2.0602
3.2490 3.2490 9.7171 9.7171 12.1642 12.1642 12.6818 12.6818
13.3238 13.3238
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3282 PWs) bands (ev):
-23.9692 -23.9692 -17.2415 -17.2415 -17.1148 -17.1148 -17.1036 -17.1036
-7.6387 -7.6387 -7.3920 -7.3920 -7.3467 -7.3467 -2.8352 -2.8352
-2.2650 -2.2650 -1.8140 -1.8140 -1.5909 -1.5909 -1.3424 -1.3424
0.4356 0.4356 0.7380 0.7380 1.4196 1.4196 1.5412 1.5412
1.6726 1.6726 1.9271 1.9271 1.9989 1.9989 2.1408 2.1408
3.5275 3.5275 10.4543 10.4543 11.7393 11.7393 13.0254 13.0254
13.1409 13.1409
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3276 PWs) bands (ev):
-23.9679 -23.9679 -17.2054 -17.2054 -17.1187 -17.1187 -17.1114 -17.1114
-7.6453 -7.6453 -7.4026 -7.4026 -7.3459 -7.3459 -2.9374 -2.9374
-2.4473 -2.4473 -1.8903 -1.8903 -1.6407 -1.6407 -1.3861 -1.3861
0.4820 0.4820 0.7774 0.7774 1.4979 1.4979 1.5359 1.5359
1.6391 1.6391 1.9624 1.9624 2.0034 2.0034 2.2096 2.2096
3.8608 3.8608 10.9559 10.9559 12.5435 12.5435 12.6636 12.6636
12.7131 12.7131
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3278 PWs) bands (ev):
-23.9751 -23.9751 -17.3519 -17.3519 -17.1002 -17.1002 -17.0984 -17.0984
-7.6263 -7.6263 -7.3685 -7.3685 -7.3518 -7.3518 -1.9456 -1.9456
-1.9176 -1.9176 -1.3781 -1.3781 -1.3632 -1.3632 -1.1834 -1.1834
-0.2775 -0.2775 1.1245 1.1245 1.1872 1.1872 1.5508 1.5508
1.7505 1.7505 1.7896 1.7896 1.8906 1.8906 2.1675 2.1675
2.1924 2.1924 8.2065 8.2065 12.3891 12.3891 12.3972 12.3972
12.8252 12.8252
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3260 PWs) bands (ev):
-23.9721 -23.9721 -17.3013 -17.3013 -17.1075 -17.1075 -17.0969 -17.0969
-7.6314 -7.6314 -7.3763 -7.3763 -7.3534 -7.3534 -2.4967 -2.4967
-1.9452 -1.9452 -1.6305 -1.6305 -1.4153 -1.4153 -1.2626 -1.2626
-0.3952 -0.3952 1.2636 1.2636 1.3802 1.3802 1.6040 1.6040
1.7180 1.7180 1.9000 1.9000 1.9768 1.9768 2.1506 2.1506
2.6785 2.6785 9.1615 9.1615 11.9744 11.9744 12.7325 12.7325
13.5029 13.5042
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev):
-23.9706 -23.9706 -17.2746 -17.2746 -17.1127 -17.1127 -17.0959 -17.0959
-7.6340 -7.6340 -7.3798 -7.3798 -7.3546 -7.3546 -2.7677 -2.7677
-1.9540 -1.9540 -1.7090 -1.7090 -1.4486 -1.4486 -1.2826 -1.2826
-0.4099 -0.4099 1.2975 1.2975 1.3622 1.3622 1.6368 1.6368
1.7010 1.7010 1.9974 1.9974 2.0656 2.0656 2.1040 2.1040
2.8922 2.8922 10.0295 10.0295 11.2468 11.2468 13.0483 13.0483
13.2222 13.2222
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3263 PWs) bands (ev):
-23.9694 -23.9694 -17.2471 -17.2471 -17.1094 -17.1094 -17.1012 -17.1012
-7.6436 -7.6436 -7.3920 -7.3920 -7.3623 -7.3623 -2.6488 -2.6488
-2.2918 -2.2918 -1.7418 -1.7418 -1.6074 -1.6074 -1.3746 -1.3746
-0.6257 -0.6257 1.4704 1.4704 1.5975 1.5975 1.6936 1.6936
1.7364 1.7364 1.9357 1.9357 2.0701 2.0701 2.2751 2.2751
3.2408 3.2408 9.8904 9.8904 12.3037 12.3038 12.5393 12.5393
13.4196 13.4196
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3280 PWs) bands (ev):
-23.9681 -23.9681 -17.2168 -17.2168 -17.1138 -17.1138 -17.1027 -17.1027
-7.6498 -7.6498 -7.4003 -7.4003 -7.3662 -7.3662 -2.8376 -2.8376
-2.3637 -2.3637 -1.8123 -1.8123 -1.6518 -1.6518 -1.4105 -1.4105
-0.6617 -0.6617 1.5078 1.5078 1.6131 1.6131 1.7166 1.7166
1.7911 1.7911 2.0109 2.0109 2.1442 2.1442 2.2414 2.2414
3.5313 3.5313 10.5759 10.5759 11.7702 11.7702 12.6723 12.6723
13.2957 13.2957
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3276 PWs) bands (ev):
-23.9668 -23.9668 -17.1815 -17.1815 -17.1169 -17.1169 -17.1097 -17.1097
-7.6581 -7.6581 -7.4116 -7.4116 -7.3702 -7.3702 -2.9367 -2.9367
-2.5240 -2.5240 -1.8788 -1.8788 -1.6996 -1.6996 -1.4512 -1.4512
-0.7005 -0.7005 1.5896 1.5896 1.6280 1.6280 1.6959 1.6959
1.9769 1.9769 2.0296 2.0296 2.1718 2.1718 2.2169 2.2169
3.8614 3.8614 11.0485 11.0485 12.2024 12.2024 12.3142 12.3142
12.9711 12.9711
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3271 PWs) bands (ev):
-23.9670 -23.9670 -17.1947 -17.1947 -17.1082 -17.1082 -17.1029 -17.1029
-7.6630 -7.6630 -7.4087 -7.4087 -7.3899 -7.3899 -2.6527 -2.6527
-2.6432 -2.6432 -1.7639 -1.7639 -1.7462 -1.7462 -1.4822 -1.4822
-1.1865 -1.1865 1.6016 1.6016 1.7180 1.7180 1.7871 1.7871
1.9781 1.9781 1.9906 1.9906 2.1089 2.1089 3.2134 3.2134
3.2254 3.2254 10.4086 10.4086 12.2141 12.2141 12.2977 12.2977
13.2921 13.2921
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3268 PWs) bands (ev):
-23.9658 -23.9658 -17.1649 -17.1649 -17.1119 -17.1119 -17.1028 -17.1028
-7.6729 -7.6729 -7.4181 -7.4181 -7.4022 -7.4022 -2.8598 -2.8598
-2.6476 -2.6476 -1.8286 -1.8286 -1.7688 -1.7688 -1.5201 -1.5201
-1.3017 -1.3017 1.6480 1.6480 1.7193 1.7193 1.8121 1.8121
2.0155 2.0155 2.0984 2.0984 2.1663 2.1663 3.2051 3.2051
3.6142 3.6142 10.9370 10.9371 11.7676 11.7676 12.1283 12.1283
13.7094 13.7096
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3268 PWs) bands (ev):
-23.9647 -23.9647 -17.1337 -17.1337 -17.1125 -17.1125 -17.1062 -17.1062
-7.6848 -7.6848 -7.4297 -7.4297 -7.4167 -7.4167 -2.9354 -2.9354
-2.7672 -2.7672 -1.8662 -1.8662 -1.8103 -1.8103 -1.5576 -1.5576
-1.4409 -1.4409 1.7177 1.7177 1.7193 1.7193 1.8346 1.8346
2.1173 2.1173 2.1402 2.1402 2.2194 2.2194 3.3858 3.3858
3.8625 3.8625 11.3057 11.3057 11.7010 11.7010 11.8024 11.8024
13.4205 13.4206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev):
-23.9637 -23.9637 -17.1154 -17.1154 -17.1044 -17.1044 -17.1044 -17.1044
-7.6990 -7.6990 -7.4389 -7.4389 -7.4389 -7.4389 -2.9349 -2.9349
-2.9349 -2.9349 -1.8686 -1.8686 -1.8686 -1.8686 -1.6201 -1.6201
-1.5975 -1.5975 1.7532 1.7532 1.7532 1.7532 1.8773 1.8773
2.1989 2.1989 2.2303 2.2303 2.2303 2.2303 3.8627 3.8627
3.8627 3.8627 11.4206 11.4206 11.5889 11.5889 11.5889 11.5889
13.0116 13.0116
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 4.3359 ev
! total energy = -305.66816500 Ry
Harris-Foulkes estimate = -305.66816499 Ry
estimated scf accuracy < 3.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -131.64716304 Ry
hartree contribution = 93.15189513 Ry
xc contribution = -63.26279341 Ry
ewald contribution = -203.91010368 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 7 iterations
Writing output data file KCdF3.save
init_run : 1.04s CPU 2.71s WALL ( 1 calls)
electrons : 16.11s CPU 17.97s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.59s CPU 0.71s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 12.94s CPU 13.65s WALL ( 7 calls)
sum_band : 2.34s CPU 2.81s WALL ( 7 calls)
v_of_rho : 0.05s CPU 0.06s WALL ( 8 calls)
v_h : 0.01s CPU 0.00s WALL ( 8 calls)
v_xc : 0.04s CPU 0.05s WALL ( 8 calls)
newd : 0.76s CPU 1.34s WALL ( 8 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.03s WALL ( 300 calls)
cegterg : 12.61s CPU 12.82s WALL ( 140 calls)
Called by sum_band:
sum_band:bec : 0.33s CPU 0.33s WALL ( 140 calls)
addusdens : 0.52s CPU 0.96s WALL ( 7 calls)
Called by *egterg:
h_psi : 7.78s CPU 8.00s WALL ( 722 calls)
s_psi : 0.41s CPU 0.33s WALL ( 722 calls)
g_psi : 0.01s CPU 0.01s WALL ( 562 calls)
cdiaghg : 4.08s CPU 4.01s WALL ( 702 calls)
cegterg:over : 0.28s CPU 0.34s WALL ( 562 calls)
cegterg:upda : 0.31s CPU 0.28s WALL ( 562 calls)
cegterg:last : 0.05s CPU 0.09s WALL ( 140 calls)
cdiaghg:chol : 0.20s CPU 0.23s WALL ( 702 calls)
cdiaghg:inve : 0.14s CPU 0.14s WALL ( 702 calls)
cdiaghg:para : 0.18s CPU 0.23s WALL ( 1404 calls)
Called by h_psi:
h_psi:vloc : 6.92s CPU 7.16s WALL ( 722 calls)
h_psi:vnl : 0.84s CPU 0.82s WALL ( 722 calls)
add_vuspsi : 0.42s CPU 0.39s WALL ( 722 calls)
General routines
calbec : 0.54s CPU 0.54s WALL ( 862 calls)
fft : 0.12s CPU 0.13s WALL ( 232 calls)
ffts : 0.01s CPU 0.01s WALL ( 60 calls)
fftw : 7.38s CPU 7.61s WALL ( 96272 calls)
interpolate : 0.04s CPU 0.04s WALL ( 60 calls)
Parallel routines
fft_scatter : 2.95s CPU 3.02s WALL ( 96564 calls)
PWSCF : 20.00s CPU 25.16s WALL
This run was terminated on: 16:43:51 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=