Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:46:55
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 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
file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 48 29 9 1520 720 119
Max 49 30 10 1525 732 123
Sum 1749 1069 325 54795 26145 4337
bravais-lattice index = 14
lattice parameter (alat) = 7.5323 a.u.
unit-cell volume = 427.3421 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 40.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 59.0000 Ry
charge density cutoff = 386.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.532259 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 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. # 2 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
PseudoPot. # 3 for Mg read from file:
/users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 99618f2d1dea131ec68d28ce241ef835
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1129 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
F 7.00 18.99840 F( 1.00)
K 9.00 39.09830 K( 1.00)
Mg 10.00 24.30500 Mg( 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: 54795 G-vectors FFT dimensions: ( 48, 48, 48)
Smooth grid: 26145 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.13 Mb ( 180, 48)
NL pseudopotentials 0.12 Mb ( 90, 90)
Each V/rho on FFT grid 0.07 Mb ( 4608)
Each G-vector array 0.01 Mb ( 1522)
G-vector shells 0.00 Mb ( 353)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.53 Mb ( 180, 192)
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.13 Mb ( 90, 2, 48)
Arrays for rho mixing 0.56 Mb ( 4608, 8)
Check: negative/imaginary core charge= -0.000011 0.000000
Initial potential from superposition of free atoms
starting charge 39.98024, renormalised to 40.00000
Starting wfc are 50 randomized atomic wfcs
total cpu time spent up to now is 2.6 secs
per-process dynamical memory: 29.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.2
total cpu time spent up to now is 4.9 secs
total energy = -332.11656608 Ry
Harris-Foulkes estimate = -332.49906681 Ry
estimated scf accuracy < 0.52223895 Ry
iteration # 2 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-03, avg # of iterations = 3.5
total cpu time spent up to now is 6.8 secs
total energy = -332.24648680 Ry
Harris-Foulkes estimate = -332.48225786 Ry
estimated scf accuracy < 0.47970723 Ry
iteration # 3 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-03, avg # of iterations = 2.0
total cpu time spent up to now is 8.4 secs
total energy = -332.34706106 Ry
Harris-Foulkes estimate = -332.34726058 Ry
estimated scf accuracy < 0.00303010 Ry
iteration # 4 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.58E-06, avg # of iterations = 5.8
total cpu time spent up to now is 10.8 secs
total energy = -332.34799177 Ry
Harris-Foulkes estimate = -332.34802117 Ry
estimated scf accuracy < 0.00006712 Ry
iteration # 5 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-07, avg # of iterations = 2.0
total cpu time spent up to now is 12.3 secs
total energy = -332.34799980 Ry
Harris-Foulkes estimate = -332.34799960 Ry
estimated scf accuracy < 0.00000693 Ry
iteration # 6 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.73E-08, avg # of iterations = 3.0
total cpu time spent up to now is 14.1 secs
total energy = -332.34800109 Ry
Harris-Foulkes estimate = -332.34800102 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 7 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.10E-10, avg # of iterations = 2.4
total cpu time spent up to now is 15.6 secs
total energy = -332.34800113 Ry
Harris-Foulkes estimate = -332.34800114 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 8 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.37E-11, avg # of iterations = 2.6
total cpu time spent up to now is 17.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev):
-67.9933 -67.9933 -34.9454 -34.9454 -34.6581 -34.6581 -34.6581 -34.6581
-22.8617 -22.8617 -17.3265 -17.3265 -16.6769 -16.6769 -16.6769 -16.6769
-6.5301 -6.5301 -6.2698 -6.2698 -6.2698 -6.2698 0.3753 0.3753
0.3753 0.3753 0.3864 0.3864 2.1439 2.1439 2.1439 2.1439
2.1732 2.1732 2.4119 2.4119 2.4792 2.4792 2.4792 2.4792
10.1018 10.1018 12.8682 12.8682 12.8682 12.8683 14.9921 14.9953
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
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):
-67.9933 -67.9933 -34.9460 -34.9460 -34.6593 -34.6593 -34.6581 -34.6581
-22.8546 -22.8546 -17.2950 -17.2950 -16.7100 -16.7100 -16.6748 -16.6748
-6.5204 -6.5204 -6.2627 -6.2627 -6.2558 -6.2558 0.3974 0.3974
0.4049 0.4049 0.4172 0.4172 2.0840 2.0840 2.0862 2.0862
2.1152 2.1152 2.1953 2.1953 2.3867 2.3867 2.4257 2.4257
10.5832 10.5832 13.1102 13.1103 13.1543 13.1543 15.1308 15.1316
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
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):
-67.9933 -67.9933 -34.9472 -34.9472 -34.6617 -34.6617 -34.6579 -34.6579
-22.8404 -22.8404 -17.2209 -17.2209 -16.7872 -16.7872 -16.6706 -16.6706
-6.5014 -6.5014 -6.2476 -6.2476 -6.2274 -6.2274 0.4686 0.4686
0.4860 0.4860 0.4992 0.4992 1.6634 1.6634 1.9632 1.9632
1.9660 1.9660 1.9984 1.9984 2.2820 2.2820 2.3206 2.3206
11.7596 11.7596 13.6146 13.6146 13.6218 13.6218 15.4102 15.4109
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
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):
-67.9932 -67.9932 -34.9477 -34.9477 -34.6629 -34.6629 -34.6579 -34.6579
-22.8332 -22.8332 -17.1732 -17.1732 -16.8365 -16.8365 -16.6684 -16.6684
-6.4921 -6.4921 -6.2398 -6.2398 -6.2130 -6.2130 0.5031 0.5031
0.5279 0.5279 0.6170 0.6170 1.3401 1.3401 1.8975 1.8975
1.9089 1.9089 1.9384 1.9384 2.2322 2.2322 2.2681 2.2681
12.9035 12.9035 13.2465 13.2465 13.8950 13.8950 15.5519 15.5540
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
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):
-67.9933 -67.9933 -34.9466 -34.9466 -34.6599 -34.6599 -34.6586 -34.6586
-22.8480 -22.8480 -17.2620 -17.2620 -16.7231 -16.7231 -16.6909 -16.6909
-6.5184 -6.5184 -6.2692 -6.2692 -6.2389 -6.2389 0.2048 0.2048
0.4507 0.4507 0.6593 0.6593 1.7927 1.7927 2.0410 2.0410
2.0511 2.0511 2.1892 2.1892 2.3364 2.3364 2.4363 2.4363
11.0085 11.0085 13.3366 13.3366 13.4308 13.4308 15.1927 15.1942
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
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):
-67.9933 -67.9933 -34.9477 -34.9477 -34.6621 -34.6621 -34.6588 -34.6588
-22.8348 -22.8348 -17.1832 -17.1832 -16.7916 -16.7916 -16.6938 -16.6938
-6.5125 -6.5125 -6.2656 -6.2656 -6.2236 -6.2236 0.1250 0.1250
0.5407 0.5407 0.8956 0.8956 1.3566 1.3566 1.8511 1.8511
1.9340 1.9340 2.1838 2.1838 2.2152 2.2152 2.3807 2.3807
12.0809 12.0809 13.7669 13.7670 13.9444 13.9445 15.3156 15.3159
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
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):
-67.9932 -67.9932 -34.9483 -34.9483 -34.6633 -34.6633 -34.6588 -34.6588
-22.8282 -22.8282 -17.1307 -17.1307 -16.8416 -16.8416 -16.6924 -16.6924
-6.5083 -6.5083 -6.2634 -6.2634 -6.2176 -6.2176 0.1310 0.1310
0.5915 0.5915 1.0205 1.0205 1.1167 1.1167 1.7597 1.7597
1.8731 1.8731 2.1409 2.1409 2.1979 2.1979 2.3217 2.3217
13.2279 13.2279 13.3872 13.3872 14.1466 14.1467 15.4458 15.4462
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
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):
-67.9932 -67.9932 -34.9488 -34.9488 -34.6635 -34.6635 -34.6597 -34.6597
-22.8238 -22.8238 -17.0906 -17.0906 -16.8131 -16.8131 -16.7444 -16.7444
-6.5350 -6.5350 -6.2995 -6.2995 -6.2168 -6.2168 -0.1105 -0.1105
0.6897 0.6897 0.9445 0.9445 1.2541 1.2541 1.8369 1.8369
1.8509 1.8509 2.0106 2.0106 2.1036 2.1036 2.5772 2.5772
12.8960 12.8960 14.0568 14.0568 14.7013 14.7013 15.1273 15.1273
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
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):
-67.9932 -67.9932 -34.9494 -34.9494 -34.6644 -34.6644 -34.6599 -34.6599
-22.8182 -22.8182 -17.0216 -17.0216 -16.8518 -16.8518 -16.7644 -16.7644
-6.5456 -6.5456 -6.3187 -6.3187 -6.2113 -6.2113 -0.1878 -0.1878
0.7751 0.7751 0.7845 0.7845 1.4210 1.4210 1.7834 1.7834
1.8357 1.8357 1.9011 1.9011 2.0416 2.0416 2.6414 2.6414
13.6233 13.6233 13.9957 13.9957 14.8305 14.8306 15.3643 15.3644
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
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):
-67.9932 -67.9932 -34.9499 -34.9499 -34.6652 -34.6652 -34.6602 -34.6602
-22.8132 -22.8132 -16.9104 -16.9104 -16.8575 -16.8575 -16.8565 -16.8565
-6.5661 -6.5661 -6.3462 -6.3462 -6.2054 -6.2054 -0.3073 -0.3073
0.6389 0.6389 0.9202 0.9202 1.6553 1.6553 1.7388 1.7388
1.7435 1.7435 1.8714 1.8714 1.9003 1.9003 2.7564 2.7564
13.7009 13.7009 14.4680 14.4680 15.4132 15.4132 15.4274 15.4274
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
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):
-67.9933 -67.9933 -34.9472 -34.9472 -34.6599 -34.6599 -34.6599 -34.6599
-22.8420 -22.8420 -17.2285 -17.2285 -16.7204 -16.7204 -16.7201 -16.7201
-6.5233 -6.5233 -6.2839 -6.2839 -6.2261 -6.2261 0.0243 0.0243
0.6889 0.6889 0.7006 0.7006 1.7045 1.7045 1.8243 1.8243
1.8357 1.8357 2.3029 2.3029 2.3935 2.3935 2.4317 2.4317
11.3762 11.3762 13.6105 13.6105 13.6105 13.6105 15.1694 15.1703
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
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):
-67.9932 -67.9932 -34.9482 -34.9482 -34.6622 -34.6622 -34.6597 -34.6597
-22.8298 -22.8298 -17.1476 -17.1476 -16.7927 -16.7927 -16.7145 -16.7145
-6.5293 -6.5293 -6.2912 -6.2912 -6.2271 -6.2271 -0.1103 -0.1103
0.7779 0.7779 0.9847 0.9847 1.2819 1.2819 1.5763 1.5763
1.8476 1.8476 2.3169 2.3169 2.3385 2.3385 2.3923 2.3923
12.3286 12.3286 14.0062 14.0062 14.0554 14.0554 15.1148 15.1148
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
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):
-67.9932 -67.9932 -34.9488 -34.9488 -34.6634 -34.6634 -34.6597 -34.6597
-22.8236 -22.8236 -17.0919 -17.0919 -16.8441 -16.8441 -16.7116 -16.7116
-6.5303 -6.5303 -6.2891 -6.2891 -6.2358 -6.2358 -0.1364 -0.1364
0.8298 0.8298 1.0637 1.0637 1.1197 1.1197 1.4651 1.4651
1.9235 1.9235 2.1968 2.1968 2.3162 2.3162 2.3803 2.3803
13.4466 13.4466 13.4564 13.4564 14.3875 14.3875 14.9741 14.9741
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
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):
-67.9932 -67.9932 -34.9493 -34.9493 -34.6634 -34.6634 -34.6609 -34.6609
-22.8195 -22.8195 -17.0599 -17.0599 -16.8088 -16.8088 -16.7584 -16.7584
-6.5614 -6.5614 -6.3287 -6.3287 -6.2491 -6.2491 -0.3574 -0.3574
0.9583 0.9583 1.0021 1.0021 1.2520 1.2520 1.5344 1.5344
1.6326 1.6326 2.3087 2.3087 2.3370 2.3370 2.5784 2.5784
12.9690 12.9690 14.1834 14.1834 14.4016 14.4016 15.0003 15.0003
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
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):
-67.9932 -67.9932 -34.9499 -34.9499 -34.6644 -34.6644 -34.6611 -34.6611
-22.8144 -22.8144 -16.9931 -16.9931 -16.8494 -16.8494 -16.7709 -16.7709
-6.5760 -6.5760 -6.3459 -6.3459 -6.2629 -6.2629 -0.4466 -0.4466
0.8612 0.8612 1.0508 1.0508 1.3785 1.3785 1.4170 1.4170
1.6896 1.6896 2.2530 2.2530 2.3140 2.3140 2.6465 2.6465
13.5484 13.5484 13.9806 13.9806 14.5349 14.5349 14.8715 14.8715
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
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):
-67.9932 -67.9932 -34.9504 -34.9504 -34.6652 -34.6652 -34.6614 -34.6614
-22.8098 -22.8098 -16.8922 -16.8922 -16.8526 -16.8526 -16.8515 -16.8515
-6.5995 -6.5995 -6.3746 -6.3746 -6.2744 -6.2744 -0.5674 -0.5674
0.7598 0.7598 1.1684 1.1684 1.4266 1.4266 1.4314 1.4314
1.6624 1.6624 2.2501 2.2501 2.2714 2.2714 2.7616 2.7616
13.5849 13.5849 14.3707 14.3707 14.3746 14.3746 14.7939 14.7939
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
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):
-67.9932 -67.9932 -34.9504 -34.9504 -34.6633 -34.6633 -34.6633 -34.6633
-22.8110 -22.8110 -16.9849 -16.9849 -16.8006 -16.8006 -16.7997 -16.7997
-6.6133 -6.6133 -6.3799 -6.3799 -6.3196 -6.3196 -0.6744 -0.6744
1.0375 1.0375 1.2100 1.2100 1.2352 1.2352 1.4600 1.4600
1.4734 1.4734 2.5139 2.5139 2.5438 2.5438 2.6155 2.6155
13.1752 13.1752 13.9893 13.9893 13.9896 13.9896 15.8680 15.8693
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
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):
-67.9932 -67.9932 -34.9509 -34.9509 -34.6645 -34.6645 -34.6633 -34.6633
-22.8068 -22.8068 -16.9239 -16.9239 -16.8445 -16.8445 -16.7958 -16.7958
-6.6385 -6.6385 -6.4013 -6.4013 -6.3587 -6.3587 -0.7996 -0.7996
0.9975 0.9975 1.1912 1.1912 1.2477 1.2477 1.4314 1.4314
1.6153 1.6153 2.5442 2.5442 2.5850 2.5850 2.6826 2.6826
13.4043 13.4043 13.6941 13.6941 13.8278 13.8278 15.6239 15.7874
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
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):
-67.9931 -67.9931 -34.9515 -34.9515 -34.6651 -34.6651 -34.6638 -34.6638
-22.8029 -22.8029 -16.8555 -16.8555 -16.8426 -16.8426 -16.8414 -16.8414
-6.6707 -6.6707 -6.4311 -6.4311 -6.4014 -6.4014 -0.9418 -0.9418
0.9957 0.9957 1.1884 1.1884 1.1932 1.1932 1.5259 1.5259
1.6667 1.6667 2.6175 2.6175 2.6403 2.6403 2.7731 2.7731
13.3513 13.3513 13.5422 13.5422 13.5424 13.5424 15.7287 15.7287
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
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):
-67.9932 -67.9932 -34.9522 -34.9522 -34.6652 -34.6652 -34.6652 -34.6652
-22.7995 -22.7995 -16.8383 -16.8383 -16.8365 -16.8365 -16.8365 -16.8365
-6.7090 -6.7090 -6.4591 -6.4591 -6.4591 -6.4591 -1.0951 -1.0951
1.1095 1.1095 1.1095 1.1095 1.1134 1.1134 1.6688 1.6688
1.6688 1.6688 2.7551 2.7551 2.7874 2.7874 2.7874 2.7874
13.2326 13.2326 13.2350 13.2350 13.2350 13.2350 16.7968 16.7970
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 6.2186 ev
! total energy = -332.34800113 Ry
Harris-Foulkes estimate = -332.34800113 Ry
estimated scf accuracy < 2.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -182.77433561 Ry
hartree contribution = 108.57412781 Ry
xc contribution = -58.11110828 Ry
ewald contribution = -200.03668504 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 8 iterations
Writing output data file KMgF3.save
init_run : 0.64s CPU 0.76s WALL ( 1 calls)
electrons : 14.25s CPU 14.61s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.45s CPU 0.49s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 12.11s CPU 12.37s WALL ( 8 calls)
sum_band : 1.83s CPU 1.88s WALL ( 8 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls)
v_h : 0.00s CPU 0.00s WALL ( 9 calls)
v_xc : 0.03s CPU 0.03s WALL ( 9 calls)
newd : 0.27s CPU 0.29s WALL ( 9 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 340 calls)
cegterg : 11.83s CPU 12.02s WALL ( 160 calls)
Called by sum_band:
sum_band:bec : 0.20s CPU 0.22s WALL ( 160 calls)
addusdens : 0.18s CPU 0.19s WALL ( 8 calls)
Called by *egterg:
h_psi : 7.55s CPU 7.66s WALL ( 752 calls)
s_psi : 0.24s CPU 0.23s WALL ( 752 calls)
g_psi : 0.02s CPU 0.01s WALL ( 572 calls)
cdiaghg : 3.61s CPU 3.64s WALL ( 732 calls)
cegterg:over : 0.27s CPU 0.29s WALL ( 572 calls)
cegterg:upda : 0.20s CPU 0.23s WALL ( 572 calls)
cegterg:last : 0.11s CPU 0.10s WALL ( 160 calls)
cdiaghg:chol : 0.20s CPU 0.20s WALL ( 732 calls)
cdiaghg:inve : 0.14s CPU 0.13s WALL ( 732 calls)
cdiaghg:para : 0.21s CPU 0.20s WALL ( 1464 calls)
Called by h_psi:
h_psi:vloc : 6.89s CPU 7.01s WALL ( 752 calls)
h_psi:vnl : 0.64s CPU 0.63s WALL ( 752 calls)
add_vuspsi : 0.27s CPU 0.28s WALL ( 752 calls)
General routines
calbec : 0.48s CPU 0.44s WALL ( 912 calls)
fft : 0.06s CPU 0.06s WALL ( 263 calls)
ffts : 0.01s CPU 0.01s WALL ( 68 calls)
fftw : 7.59s CPU 7.78s WALL ( 99240 calls)
interpolate : 0.02s CPU 0.03s WALL ( 68 calls)
Parallel routines
fft_scatter : 2.94s CPU 2.97s WALL ( 99571 calls)
PWSCF : 17.10s CPU 18.99s WALL
This run was terminated on: 17:47:14 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=