Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:34:33
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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 51 37 11 1659 1046 165
Max 52 38 12 1662 1064 169
Sum 1861 1361 401 59757 37993 6031
bravais-lattice index = 14
lattice parameter (alat) = 7.3189 a.u.
unit-cell volume = 392.0478 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 44.00
number of Kohn-Sham states= 52
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 433.0000 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)= 7.318909 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 Cr read from file:
/users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF
MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1638 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for Pt read from file:
/users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc
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 1277 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
Cr 14.00 51.99610 Cr( 1.00)
Pt 10.00 195.08400 Pt( 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: 59757 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 37993 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.21 Mb ( 260, 52)
NL pseudopotentials 0.27 Mb ( 130, 136)
Each V/rho on FFT grid 0.08 Mb ( 5000)
Each G-vector array 0.01 Mb ( 1662)
G-vector shells 0.00 Mb ( 377)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.83 Mb ( 260, 208)
Each subspace H/S matrix 0.04 Mb ( 52, 52)
Each <psi_i|beta_j> matrix 0.22 Mb ( 136, 2, 52)
Arrays for rho mixing 0.61 Mb ( 5000, 8)
Initial potential from superposition of free atoms
starting charge 43.99806, renormalised to 44.00000
Starting wfc are 74 randomized atomic wfcs
total cpu time spent up to now is 3.0 secs
per-process dynamical memory: 25.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.1
total cpu time spent up to now is 5.6 secs
total energy = -364.97067423 Ry
Harris-Foulkes estimate = -367.20200671 Ry
estimated scf accuracy < 2.66800701 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.06E-03, avg # of iterations = 4.6
total cpu time spent up to now is 9.1 secs
total energy = -364.50850684 Ry
Harris-Foulkes estimate = -375.14792301 Ry
estimated scf accuracy < 45.24620945 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.06E-03, avg # of iterations = 3.1
total cpu time spent up to now is 12.0 secs
total energy = -366.56220300 Ry
Harris-Foulkes estimate = -366.82095928 Ry
estimated scf accuracy < 0.92018444 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.09E-03, avg # of iterations = 4.3
total cpu time spent up to now is 14.7 secs
total energy = -366.71431619 Ry
Harris-Foulkes estimate = -367.00474742 Ry
estimated scf accuracy < 2.14742575 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.09E-03, avg # of iterations = 1.6
total cpu time spent up to now is 16.6 secs
total energy = -366.80390205 Ry
Harris-Foulkes estimate = -366.81919498 Ry
estimated scf accuracy < 0.09882280 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.25E-04, avg # of iterations = 4.6
total cpu time spent up to now is 19.4 secs
total energy = -366.81323506 Ry
Harris-Foulkes estimate = -366.82905071 Ry
estimated scf accuracy < 0.08365841 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-04, avg # of iterations = 2.3
total cpu time spent up to now is 21.5 secs
total energy = -366.82795016 Ry
Harris-Foulkes estimate = -366.83057842 Ry
estimated scf accuracy < 0.08110649 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-04, avg # of iterations = 1.0
total cpu time spent up to now is 23.3 secs
total energy = -366.82488030 Ry
Harris-Foulkes estimate = -366.82866436 Ry
estimated scf accuracy < 0.04370984 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.93E-05, avg # of iterations = 1.0
total cpu time spent up to now is 25.2 secs
total energy = -366.82616532 Ry
Harris-Foulkes estimate = -366.82617660 Ry
estimated scf accuracy < 0.00426632 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.70E-06, avg # of iterations = 4.1
total cpu time spent up to now is 27.7 secs
total energy = -366.82606429 Ry
Harris-Foulkes estimate = -366.82630213 Ry
estimated scf accuracy < 0.00330294 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.51E-06, avg # of iterations = 1.8
total cpu time spent up to now is 29.6 secs
total energy = -366.82614799 Ry
Harris-Foulkes estimate = -366.82619199 Ry
estimated scf accuracy < 0.00057165 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-06, avg # of iterations = 4.7
total cpu time spent up to now is 32.2 secs
total energy = -366.82621095 Ry
Harris-Foulkes estimate = -366.82621120 Ry
estimated scf accuracy < 0.00001328 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.02E-08, avg # of iterations = 4.3
total cpu time spent up to now is 35.9 secs
total energy = -366.82622630 Ry
Harris-Foulkes estimate = -366.82623358 Ry
estimated scf accuracy < 0.00001369 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.02E-08, avg # of iterations = 2.8
total cpu time spent up to now is 38.5 secs
total energy = -366.82622884 Ry
Harris-Foulkes estimate = -366.82622931 Ry
estimated scf accuracy < 0.00000116 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.63E-09, avg # of iterations = 3.5
total cpu time spent up to now is 41.3 secs
total energy = -366.82622926 Ry
Harris-Foulkes estimate = -366.82622934 Ry
estimated scf accuracy < 0.00000251 Ry
iteration # 16 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.63E-09, avg # of iterations = 1.0
total cpu time spent up to now is 43.3 secs
total energy = -366.82622916 Ry
Harris-Foulkes estimate = -366.82622927 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 17 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.63E-09, avg # of iterations = 1.0
total cpu time spent up to now is 45.2 secs
total energy = -366.82622908 Ry
Harris-Foulkes estimate = -366.82622918 Ry
estimated scf accuracy < 0.00000100 Ry
iteration # 18 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.26E-09, avg # of iterations = 1.0
total cpu time spent up to now is 47.1 secs
total energy = -366.82622907 Ry
Harris-Foulkes estimate = -366.82622910 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 19 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.28E-10, avg # of iterations = 3.8
total cpu time spent up to now is 49.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4729 PWs) bands (ev):
-53.4310 -53.4310 -25.4865 -25.4865 -24.5076 -24.5076 -24.5076 -24.5076
7.9693 7.9693 10.6216 10.6216 11.2629 11.2629 11.2629 11.2629
11.3861 11.3861 11.5521 11.5521 11.5521 11.5521 14.4464 14.4464
14.4464 14.4464 15.1167 15.1167 16.7523 16.7523 16.7523 16.7523
17.8865 17.8865 18.0820 18.0820 18.3948 18.3948 18.3948 18.3948
19.1628 19.1628 19.1628 19.1628 19.4326 19.4326 19.5009 19.5009
19.5009 19.5009 19.5427 19.5427
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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 4757 PWs) bands (ev):
-53.4331 -53.4331 -25.4876 -25.4876 -24.5095 -24.5095 -24.5083 -24.5083
8.3313 8.3313 10.8536 10.8536 11.3844 11.3844 11.4983 11.4983
11.5773 11.5773 11.7573 11.7573 11.7586 11.7586 14.3356 14.3356
14.5117 14.5117 15.1256 15.1256 16.4682 16.4682 16.6974 16.6974
16.8904 16.8904 17.1051 17.1051 17.5975 17.5975 18.0478 18.0478
18.5330 18.5330 18.7504 18.7504 18.7578 18.7578 18.9273 18.9273
19.0572 19.0572 19.4705 19.4705
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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 4737 PWs) bands (ev):
-53.4313 -53.4313 -25.4889 -25.4889 -24.5123 -24.5123 -24.5088 -24.5088
9.3115 9.3115 11.3736 11.3736 11.5954 11.5954 11.8741 11.8741
12.2175 12.2175 12.3859 12.3859 12.4047 12.4047 13.9874 13.9874
14.4377 14.4377 14.8294 14.8294 15.1577 15.1577 15.8345 15.8345
15.8550 15.8550 16.2039 16.2039 16.6129 16.6129 17.0681 17.0681
17.9824 17.9824 18.1212 18.1212 18.2286 18.2286 18.5496 18.5496
18.6071 18.6071 19.4604 19.4604
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 0.9960 0.9960 0.0843 0.0843 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 4748 PWs) bands (ev):
-53.4320 -53.4320 -25.4898 -25.4898 -24.5141 -24.5141 -24.5091 -24.5091
10.1740 10.1740 11.3559 11.3559 11.8284 11.8284 12.1062 12.1062
12.8502 12.8502 12.8767 12.8767 13.2649 13.2649 13.5704 13.5704
13.6891 13.6891 14.1317 14.1317 14.3654 14.3654 15.3050 15.3050
15.8048 15.8048 15.8933 15.8933 15.9353 15.9353 17.1804 17.1804
17.5759 17.5759 17.6470 17.6470 18.0152 18.0152 18.4480 18.4480
18.4815 18.4815 19.4563 19.4563
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 4743 PWs) bands (ev):
-53.4319 -53.4319 -25.4881 -25.4881 -24.5100 -24.5100 -24.5090 -24.5090
8.6758 8.6758 11.0809 11.0809 11.5584 11.5584 11.6676 11.6676
11.7026 11.7026 11.9150 11.9150 12.0487 12.0487 14.1643 14.1643
14.5737 14.5737 15.1839 15.1839 15.8276 15.8276 16.2898 16.2898
16.4092 16.4092 16.7454 16.7454 17.3311 17.3311 17.5577 17.5577
18.0235 18.0235 18.5785 18.5785 18.6043 18.6043 18.8817 18.8817
19.1914 19.1914 20.2691 20.2691
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 0.0000 0.0000
k = 0.0000 0.1667 0.3333 ( 4748 PWs) bands (ev):
-53.4321 -53.4321 -25.4894 -25.4894 -24.5127 -24.5127 -24.5097 -24.5097
9.6134 9.6134 11.6123 11.6123 11.7845 11.7845 12.0156 12.0156
12.2448 12.2448 12.4590 12.4590 12.6920 12.6920 13.8030 13.8030
14.2422 14.2422 14.5645 14.5645 14.9400 14.9400 15.4935 15.4935
15.8445 15.8445 16.2152 16.2152 16.7115 16.7115 16.9393 16.9393
17.6768 17.6768 18.0889 18.0889 18.3148 18.3148 18.4072 18.4072
19.0150 19.0150 19.1750 19.1750
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 0.9996 0.9996 0.0002 0.0002 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 4744 PWs) bands (ev):
-53.4317 -53.4317 -25.4900 -25.4900 -24.5139 -24.5139 -24.5100 -24.5100
10.4790 10.4790 11.5142 11.5142 12.0601 12.0601 12.2561 12.2561
12.7777 12.7777 12.9040 12.9040 13.2665 13.2665 13.3752 13.3752
13.7102 13.7102 13.9013 13.9013 14.4848 14.4848 15.0315 15.0315
15.8697 15.8697 15.9827 15.9827 16.2027 16.2027 16.7052 16.7052
17.3790 17.3790 18.0784 18.0784 18.1907 18.1907 18.2141 18.2141
18.5269 18.5269 19.0985 19.0985
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 0.9998 0.9998 0.5999 0.5999 0.2105 0.2105
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 4739 PWs) bands (ev):
-53.4313 -53.4313 -25.4900 -25.4900 -24.5134 -24.5134 -24.5108 -24.5108
10.4227 10.4227 12.1490 12.1490 12.1671 12.1671 12.3608 12.3608
12.4666 12.4666 12.8496 12.8496 12.9736 12.9736 13.3716 13.3716
13.5254 13.5254 14.3768 14.3768 14.8273 14.8273 15.1806 15.1806
15.5924 15.5924 15.8748 15.8748 16.1773 16.1773 16.8230 16.8230
17.0590 17.0590 18.1151 18.1151 18.2041 18.2041 18.3966 18.3966
18.4998 18.4998 20.1285 20.1285
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 0.9974 0.9974 0.3577 0.3577 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 4732 PWs) bands (ev):
-53.4308 -53.4308 -25.4903 -25.4903 -24.5139 -24.5139 -24.5112 -24.5112
11.2527 11.2527 11.7607 11.7607 12.5841 12.5841 12.6194 12.6194
12.7611 12.7611 12.8723 12.8723 12.9703 12.9703 13.4874 13.4874
13.6619 13.6619 13.8750 13.8750 14.6384 14.6384 14.7900 14.7900
15.6023 15.6023 15.7646 15.7646 16.0564 16.0564 16.4109 16.4109
16.6812 16.6812 17.9658 17.9658 18.0099 18.0099 18.3365 18.3365
19.1349 19.1349 19.1936 19.1936
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 4780 PWs) bands (ev):
-53.4346 -53.4346 -25.4911 -25.4911 -24.5147 -24.5147 -24.5124 -24.5124
11.7509 11.7509 11.8552 11.8552 12.7074 12.7074 12.7566 12.7566
12.8406 12.8406 12.8820 12.8820 13.3324 13.3324 13.4424 13.4424
13.5591 13.5591 13.9658 13.9658 14.4833 14.4833 15.1584 15.1584
15.1880 15.1880 15.2753 15.2753 15.8859 15.8859 16.2380 16.2380
16.3203 16.3203 17.8625 17.8625 17.9305 17.9305 17.9577 17.9577
19.9557 19.9566 20.3101 20.3102
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
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 4752 PWs) bands (ev):
-53.4325 -53.4325 -25.4887 -25.4887 -24.5109 -24.5109 -24.5097 -24.5097
8.9894 8.9894 11.2805 11.2805 11.6538 11.6538 11.8010 11.8010
11.8441 11.8441 12.1679 12.1679 12.3054 12.3054 13.9875 13.9875
14.6261 14.6261 15.1722 15.1722 15.4067 15.4067 15.6517 15.6517
16.3109 16.3109 16.6101 16.6101 16.7693 16.7693 17.1875 17.1875
18.0801 18.0801 18.2742 18.2742 18.4759 18.4759 18.8728 18.8728
19.2593 19.2593 21.0848 21.0849
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
0.9998 0.9998 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 4754 PWs) bands (ev):
-53.4326 -53.4326 -25.4897 -25.4897 -24.5128 -24.5128 -24.5105 -24.5105
9.8384 9.8384 11.7132 11.7132 11.8596 11.8596 12.2140 12.2140
12.2455 12.2455 12.5982 12.5982 12.9626 12.9626 13.7389 13.7389
14.1525 14.1525 14.2710 14.2710 14.7990 14.7990 15.4574 15.4574
15.7735 15.7735 16.2064 16.2064 16.4201 16.4201 16.6887 16.6887
17.8052 17.8052 18.0048 18.0048 18.2495 18.2495 18.6659 18.6659
19.0761 19.0761 19.3081 19.3081
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 0.0195 0.0195 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 4752 PWs) bands (ev):
-53.4323 -53.4323 -25.4902 -25.4902 -24.5139 -24.5139 -24.5107 -24.5107
10.6306 10.6306 11.5290 11.5290 12.2291 12.2291 12.4771 12.4771
12.5601 12.5601 12.8841 12.8841 13.0648 13.0648 13.5977 13.5977
13.7897 13.7897 13.8638 13.8638 14.7043 14.7043 15.1697 15.1697
15.6757 15.6757 15.7810 15.7810 16.1308 16.1308 16.5925 16.5925
17.7097 17.7097 17.9753 17.9753 18.1770 18.1770 18.4402 18.4402
18.4914 18.4914 18.9762 18.9762
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 0.8039 0.8039 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 4724 PWs) bands (ev):
-53.4301 -53.4301 -25.4898 -25.4898 -24.5130 -24.5130 -24.5109 -24.5109
10.4318 10.4318 11.8885 11.8885 11.9289 11.9289 12.1589 12.1589
12.7173 12.7173 13.0581 13.0581 13.3075 13.3075 13.6084 13.6084
13.9098 13.9098 14.0846 14.0846 14.7993 14.7993 15.3371 15.3371
15.5769 15.5769 15.6471 15.6471 16.0455 16.0455 16.6087 16.6087
17.5619 17.5619 18.0406 18.0406 18.3116 18.3116 18.5145 18.5145
18.8954 18.8954 20.2217 20.2217
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 0.0002 0.0002 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 4724 PWs) bands (ev):
-53.4302 -53.4302 -25.4900 -25.4900 -24.5134 -24.5134 -24.5113 -24.5113
11.0247 11.0247 11.4952 11.4952 12.0151 12.0151 12.2276 12.2276
12.9094 12.9094 13.2062 13.2062 13.3793 13.3793 13.7837 13.7837
14.0382 14.0382 14.1497 14.1497 14.8445 14.8445 15.1598 15.1598
15.3302 15.3302 15.5114 15.5114 15.8741 15.8741 16.4458 16.4458
17.2935 17.2935 18.1005 18.1005 18.2099 18.2099 18.6318 18.6318
19.0182 19.0182 19.0766 19.0766
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 0.9991 0.9991 0.2664 0.2664 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 4724 PWs) bands (ev):
-53.4303 -53.4303 -25.4901 -25.4901 -24.5137 -24.5137 -24.5115 -24.5115
11.4052 11.4052 11.4919 11.4919 11.7249 11.7249 11.8948 11.8948
13.2582 13.2582 13.3271 13.3271 13.8250 13.8250 14.1012 14.1012
14.1055 14.1055 14.5040 14.5040 14.7778 14.7778 14.8632 14.8632
15.2803 15.2803 15.3407 15.3407 16.0312 16.0312 16.0354 16.0354
16.8838 16.8838 18.1119 18.1119 18.2135 18.2135 18.2786 18.2786
19.7996 19.7996 19.8815 19.8815
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 0.9980 0.9980 0.2190 0.2190 0.0023 0.0023
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 4707 PWs) bands (ev):
-53.4289 -53.4289 -25.4895 -25.4895 -24.5124 -24.5124 -24.5114 -24.5114
10.5685 10.5685 11.5599 11.5599 11.5902 11.5902 11.6498 11.6498
13.2070 13.2070 13.2349 13.2349 13.6311 13.6311 14.3068 14.3068
14.3179 14.3179 14.4900 14.4900 14.9237 14.9237 14.9578 14.9578
15.3382 15.3382 15.8199 15.8199 15.9860 15.9860 16.5800 16.5800
18.0050 18.0050 18.1517 18.1517 18.2521 18.2521 18.7290 18.7290
19.1426 19.1426 20.5007 20.5007
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 0.9634 0.9634 0.0162 0.0162 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 4736 PWs) bands (ev):
-53.4315 -53.4315 -25.4898 -25.4898 -24.5129 -24.5129 -24.5120 -24.5120
10.8447 10.8447 11.1184 11.1184 11.4584 11.4584 11.4969 11.4969
13.2519 13.2519 13.3434 13.3434 14.0396 14.0396 14.3047 14.3047
14.4966 14.4966 14.6448 14.6448 15.0608 15.0608 15.2428 15.2428
15.4224 15.4224 15.8374 15.8374 16.1276 16.1276 16.5201 16.5201
17.8750 17.8750 18.4376 18.4376 18.5604 18.5604 18.6890 18.6890
18.9372 18.9372 19.0360 19.0360
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 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 4732 PWs) bands (ev):
-53.4314 -53.4314 -25.4896 -25.4896 -24.5126 -24.5126 -24.5121 -24.5121
10.9362 10.9362 10.9975 10.9975 11.0335 11.0335 11.2561 11.2561
13.3414 13.3414 13.3976 13.3976 14.3005 14.3005 14.3546 14.3546
14.5798 14.5798 14.6742 14.6742 15.2290 15.2290 15.5661 15.5661
16.1379 16.1379 16.1409 16.1409 16.1507 16.1507 16.8350 16.8350
17.6817 17.6817 18.4761 18.4761 18.5721 18.5721 18.8245 18.8245
19.1596 19.1596 19.3380 19.3380
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 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 4680 PWs) bands (ev):
-53.4275 -53.4275 -25.4887 -25.4887 -24.5114 -24.5114 -24.5114 -24.5114
10.7439 10.7439 10.8052 10.8052 10.8052 10.8052 11.0339 11.0339
13.3555 13.3555 13.3555 13.3555 14.2731 14.2731 14.5599 14.5599
14.5599 14.5599 14.8036 14.8036 15.4569 15.4569 15.4569 15.4569
17.1728 17.1728 17.1728 17.1728 17.1999 17.1999 17.6936 17.6936
18.0250 18.0250 18.1595 18.1595 18.1595 18.1595 18.5404 18.5404
19.0375 19.0375 19.0375 19.0375
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 0.9368 0.9368 0.9368 0.9368 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 18.1962 ev
! total energy = -366.82622910 Ry
Harris-Foulkes estimate = -366.82622910 Ry
estimated scf accuracy < 6.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -25.12806822 Ry
hartree contribution = 56.08581282 Ry
xc contribution = -90.88929898 Ry
ewald contribution = -306.89418741 Ry
smearing contrib. (-TS) = -0.00048730 Ry
convergence has been achieved in 19 iterations
Writing output data file CrPt3.save
init_run : 1.42s CPU 1.71s WALL ( 1 calls)
electrons : 44.61s CPU 46.89s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.93s CPU 1.06s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 36.76s CPU 38.47s WALL ( 19 calls)
sum_band : 6.65s CPU 6.73s WALL ( 19 calls)
v_of_rho : 0.08s CPU 0.07s WALL ( 20 calls)
v_h : 0.00s CPU 0.01s WALL ( 20 calls)
v_xc : 0.08s CPU 0.07s WALL ( 20 calls)
newd : 1.06s CPU 1.06s WALL ( 20 calls)
mix_rho : 0.06s CPU 0.06s WALL ( 19 calls)
Called by c_bands:
init_us_2 : 0.11s CPU 0.10s WALL ( 780 calls)
cegterg : 34.77s CPU 35.25s WALL ( 380 calls)
Called by sum_band:
sum_band:bec : 1.20s CPU 1.20s WALL ( 380 calls)
addusdens : 0.39s CPU 0.39s WALL ( 19 calls)
Called by *egterg:
h_psi : 24.19s CPU 24.61s WALL ( 1452 calls)
s_psi : 1.13s CPU 1.08s WALL ( 1452 calls)
g_psi : 0.04s CPU 0.05s WALL ( 1052 calls)
cdiaghg : 7.32s CPU 7.36s WALL ( 1432 calls)
cegterg:over : 0.94s CPU 0.93s WALL ( 1052 calls)
cegterg:upda : 0.72s CPU 0.76s WALL ( 1052 calls)
cegterg:last : 0.30s CPU 0.32s WALL ( 387 calls)
cdiaghg:chol : 0.38s CPU 0.43s WALL ( 1432 calls)
cdiaghg:inve : 0.24s CPU 0.25s WALL ( 1432 calls)
cdiaghg:para : 0.42s CPU 0.43s WALL ( 2864 calls)
Called by h_psi:
h_psi:vloc : 21.40s CPU 21.74s WALL ( 1452 calls)
h_psi:vnl : 2.74s CPU 2.81s WALL ( 1452 calls)
add_vuspsi : 1.46s CPU 1.48s WALL ( 1452 calls)
General routines
calbec : 1.70s CPU 1.77s WALL ( 1832 calls)
fft : 0.14s CPU 0.16s WALL ( 604 calls)
ffts : 0.03s CPU 0.04s WALL ( 156 calls)
fftw : 24.40s CPU 24.71s WALL ( 236628 calls)
interpolate : 0.06s CPU 0.08s WALL ( 156 calls)
Parallel routines
fft_scatter : 8.37s CPU 8.62s WALL ( 237388 calls)
PWSCF : 48.11s CPU 53.24s WALL
This run was terminated on: 17:35:26 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=