Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:30:43
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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized
file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 27 21 6 653 430 70
Max 28 22 7 660 447 75
Sum 989 761 225 23583 15791 2553
bravais-lattice index = 14
lattice parameter (alat) = 7.0579 a.u.
unit-cell volume = 351.5875 (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 = 48.0000 Ry
charge density cutoff = 250.0000 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)= 7.057938 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 Sn read from file:
/users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1243 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ni read from file:
/users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578
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 1195 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
Sn 14.00 118.71000 Sn( 1.00)
Ni 10.00 58.69340 Ni( 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 = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927
k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854
k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708
k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708
k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854
k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708
k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854
k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236
k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708
k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708
k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708
k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417
k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708
k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236
k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708
k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708
k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927
k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854
k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708
k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708
k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854
k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708
k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854
k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236
k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708
k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708
k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708
k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417
k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708
k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236
k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708
k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708
k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236
Dense grid: 23583 G-vectors FFT dimensions: ( 36, 36, 36)
Smooth grid: 15791 G-vectors FFT dimensions: ( 32, 32, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.09 Mb ( 118, 52)
NL pseudopotentials 0.12 Mb ( 59, 136)
Each V/rho on FFT grid 0.02 Mb ( 1296)
Each G-vector array 0.00 Mb ( 655)
G-vector shells 0.00 Mb ( 185)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.37 Mb ( 118, 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 0.16 Mb ( 1296, 8)
Initial potential from superposition of free atoms
starting charge 43.99815, renormalised to 44.00000
Starting wfc are 72 randomized atomic wfcs
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 23.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.7
total cpu time spent up to now is 3.8 secs
total energy = -464.03562587 Ry
Harris-Foulkes estimate = -464.77236067 Ry
estimated scf accuracy < 0.86909275 Ry
iteration # 2 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-03, avg # of iterations = 3.4
total cpu time spent up to now is 5.6 secs
total energy = -463.58433730 Ry
Harris-Foulkes estimate = -466.03765199 Ry
estimated scf accuracy < 8.69461847 Ry
iteration # 3 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-03, avg # of iterations = 3.2
total cpu time spent up to now is 7.2 secs
total energy = -464.65667061 Ry
Harris-Foulkes estimate = -464.65904673 Ry
estimated scf accuracy < 0.00644337 Ry
iteration # 4 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.46E-05, avg # of iterations = 3.0
total cpu time spent up to now is 8.7 secs
total energy = -464.65867004 Ry
Harris-Foulkes estimate = -464.65886710 Ry
estimated scf accuracy < 0.00045876 Ry
iteration # 5 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-06, avg # of iterations = 2.6
total cpu time spent up to now is 10.1 secs
total energy = -464.65877938 Ry
Harris-Foulkes estimate = -464.65880055 Ry
estimated scf accuracy < 0.00006596 Ry
iteration # 6 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-07, avg # of iterations = 2.6
total cpu time spent up to now is 11.4 secs
total energy = -464.65879184 Ry
Harris-Foulkes estimate = -464.65879246 Ry
estimated scf accuracy < 0.00000216 Ry
iteration # 7 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.91E-09, avg # of iterations = 3.3
total cpu time spent up to now is 12.8 secs
total energy = -464.65879241 Ry
Harris-Foulkes estimate = -464.65879242 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 8 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.52E-11, avg # of iterations = 3.2
total cpu time spent up to now is 14.4 secs
total energy = -464.65879242 Ry
Harris-Foulkes estimate = -464.65879242 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.74E-11, avg # of iterations = 2.0
total cpu time spent up to now is 15.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev):
-7.3552 -7.3552 -7.3552 -7.3552 -6.3416 -6.3416 -6.3416 -6.3416
-6.3082 -6.3082 3.1969 3.1969 10.5627 10.5627 11.3638 11.3638
11.3638 11.3638 11.7436 11.7436 11.7531 11.7531 11.7531 11.7531
13.2208 13.2208 13.2208 13.2208 13.3184 13.3184 13.6467 13.6467
13.9445 13.9445 13.9445 13.9445 14.0305 14.0305 14.0305 14.0305
14.1622 14.1622 14.4007 14.4007 14.4840 14.4840 14.4840 14.4840
18.9265 18.9265 20.4511 20.4511
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 0.9363 0.9363 0.0312 0.0312 0.0312 0.0312
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1429 ( 1975 PWs) bands (ev):
-7.3544 -7.3544 -7.3504 -7.3504 -6.3403 -6.3403 -6.3335 -6.3335
-6.3088 -6.3088 3.4156 3.4156 10.4673 10.4673 11.0262 11.0262
11.4890 11.4890 11.7029 11.7029 11.7054 11.7054 11.7872 11.7872
12.8354 12.8354 12.9680 12.9680 13.2164 13.2164 13.2859 13.2859
13.8181 13.8181 13.8932 13.8932 13.9399 13.9399 13.9739 13.9739
14.0893 14.0893 14.4527 14.4527 15.0141 15.0141 15.1408 15.1408
19.3129 19.3129 20.4868 20.4868
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 0.2426 0.2426 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2857 ( 1968 PWs) bands (ev):
-7.3526 -7.3526 -7.3400 -7.3400 -6.3375 -6.3375 -6.3148 -6.3148
-6.3100 -6.3100 4.0447 4.0447 9.1489 9.1489 11.0839 11.0839
11.5393 11.5393 11.5669 11.5669 11.8255 11.8255 11.8828 11.8828
12.6334 12.6334 12.7475 12.7475 12.8708 12.8708 13.0999 13.0999
13.6092 13.6092 13.6795 13.6795 13.7345 13.7345 13.7943 13.7943
13.9892 13.9892 14.4544 14.4544 16.2542 16.2542 16.4240 16.4240
19.5127 19.5127 20.6027 20.6027
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 0.2212 0.2212 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4286 ( 1976 PWs) bands (ev):
-7.3511 -7.3511 -7.3320 -7.3320 -6.3355 -6.3355 -6.3108 -6.3108
-6.2994 -6.2994 4.8884 4.8884 7.6531 7.6531 11.3246 11.3246
11.3843 11.3843 11.4325 11.4325 11.9705 11.9705 12.2021 12.2021
12.6805 12.6805 12.7640 12.7640 12.7926 12.7926 13.0000 13.0000
13.3783 13.3783 13.4429 13.4429 13.4948 13.4948 13.5018 13.5018
13.9755 13.9755 14.4547 14.4547 17.6720 17.6720 17.9174 17.9174
19.6103 19.6103 20.1821 20.1821
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 0.2171 0.2171 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429 0.1429 ( 1965 PWs) bands (ev):
-7.3520 -7.3520 -7.3478 -7.3478 -6.3360 -6.3360 -6.3289 -6.3289
-6.3097 -6.3097 3.6319 3.6319 10.4811 10.4811 10.8445 10.8445
11.3046 11.3046 11.6121 11.6121 11.7181 11.7181 11.8973 11.8973
12.6191 12.6191 12.8066 12.8066 13.0866 13.0866 13.2959 13.2959
13.7987 13.7987 13.8279 13.8279 13.8561 13.8561 13.9988 13.9988
14.0931 14.0931 14.3670 14.3670 14.8735 14.8735 15.5927 15.5927
19.7884 19.7884 21.4415 21.4415
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 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429 0.2857 ( 1977 PWs) bands (ev):
-7.3498 -7.3498 -7.3391 -7.3391 -6.3326 -6.3326 -6.3136 -6.3136
-6.3102 -6.3102 4.2523 4.2523 9.2946 9.2946 10.8682 10.8682
11.3699 11.3699 11.4848 11.4848 11.8546 11.8546 12.0056 12.0056
12.4774 12.4774 12.6980 12.6980 12.8312 12.8312 13.2407 13.2407
13.5411 13.5411 13.5933 13.5933 13.7431 13.7431 13.8853 13.8853
13.9552 13.9552 14.3155 14.3155 15.4935 15.4935 16.7255 16.7255
19.8203 19.8203 20.0408 20.0408
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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429 0.4286 ( 1984 PWs) bands (ev):
-7.3485 -7.3485 -7.3320 -7.3320 -6.3309 -6.3309 -6.3135 -6.3135
-6.2970 -6.2970 5.0772 5.0772 7.8504 7.8504 11.0236 11.0236
11.3770 11.3770 11.4310 11.4310 12.0128 12.0128 12.1961 12.1961
12.5312 12.5312 12.6667 12.6667 12.9282 12.9282 13.0417 13.0417
13.2635 13.2635 13.4215 13.4215 13.5043 13.5043 13.6983 13.6983
13.9211 13.9211 14.3079 14.3079 16.4473 16.4473 18.0824 18.0824
18.2763 18.2763 20.2083 20.2083
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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2857 0.2857 ( 1971 PWs) bands (ev):
-7.3455 -7.3455 -7.3356 -7.3356 -6.3252 -6.3252 -6.3173 -6.3173
-6.3001 -6.3001 4.8434 4.8434 9.5880 9.5880 9.7693 9.7693
11.3784 11.3784 11.4892 11.4892 11.9219 11.9219 12.2164 12.2164
12.2853 12.2853 12.5067 12.5067 12.9477 12.9477 13.3701 13.3701
13.3846 13.3846 13.4886 13.4886 13.6208 13.6208 13.7377 13.7377
13.9780 13.9780 14.1113 14.1113 14.9874 14.9874 17.6608 17.6608
17.7821 17.7821 20.3353 20.3353
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2857 0.4286 ( 1974 PWs) bands (ev):
-7.3437 -7.3437 -7.3315 -7.3315 -6.3239 -6.3239 -6.3189 -6.3189
-6.2882 -6.2882 5.6107 5.6107 8.3842 8.3842 10.0555 10.0555
11.3075 11.3075 11.5803 11.5803 12.0912 12.0912 12.1351 12.1351
12.3513 12.3513 12.6234 12.6234 13.0019 13.0019 13.1049 13.1049
13.2468 13.2468 13.4233 13.4233 13.4672 13.4672 13.7306 13.7306
13.8397 13.8397 14.0068 14.0068 15.2976 15.2976 16.3019 16.3019
18.9255 18.9255 20.6500 20.6500
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4286 0.4286 ( 1979 PWs) bands (ev):
-7.3412 -7.3412 -7.3302 -7.3302 -6.3270 -6.3270 -6.3168 -6.3168
-6.2783 -6.2783 6.2826 6.2826 8.9227 8.9227 9.0569 9.0569
11.2538 11.2538 11.5082 11.5082 12.1279 12.1279 12.1744 12.1744
12.2577 12.2577 12.7267 12.7267 12.9194 12.9194 13.1822 13.1822
13.2508 13.2508 13.3251 13.3251 13.4509 13.4509 13.5349 13.5349
13.7549 13.7549 13.8066 13.8066 14.9773 14.9773 15.2510 15.2510
20.0095 20.0095 21.1601 21.1601
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429 0.1429 ( 1962 PWs) bands (ev):
-7.3494 -7.3494 -7.3460 -7.3460 -6.3303 -6.3303 -6.3264 -6.3264
-6.3110 -6.3110 3.8455 3.8455 10.4777 10.4777 10.9202 10.9202
10.9882 10.9882 11.4393 11.4393 11.8795 11.8795 11.8971 11.8971
12.4328 12.4328 12.8674 12.8674 12.8978 12.8978 13.4309 13.4309
13.4896 13.4896 13.8186 13.8186 13.8277 13.8277 13.8807 13.8807
14.2840 14.2840 14.4086 14.4086 15.0695 15.0695 15.2049 15.2049
20.9838 20.9838 21.7289 21.7289
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 0.8912 0.8912 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429 0.2857 ( 1963 PWs) bands (ev):
-7.3473 -7.3473 -7.3385 -7.3385 -6.3274 -6.3274 -6.3142 -6.3142
-6.3098 -6.3098 4.4563 4.4563 9.4264 9.4264 10.7762 10.7762
11.1870 11.1870 11.4312 11.4312 11.9324 11.9324 12.0317 12.0317
12.4000 12.4000 12.7110 12.7110 12.7328 12.7328 13.2924 13.2924
13.4600 13.4600 13.5827 13.5827 13.7060 13.7060 13.8198 13.8198
14.0407 14.0407 14.3083 14.3083 15.6270 15.6270 15.8066 15.8066
19.8406 19.8406 20.4190 20.4190
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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429 0.4286 ( 1973 PWs) bands (ev):
-7.3463 -7.3463 -7.3322 -7.3322 -6.3266 -6.3266 -6.3155 -6.3155
-6.2959 -6.2959 5.2602 5.2602 8.0458 8.0458 10.8282 10.8282
11.3002 11.3002 11.5126 11.5126 12.0450 12.0450 12.1994 12.1994
12.5055 12.5055 12.5819 12.5819 12.7223 12.7223 13.2151 13.2151
13.3158 13.3158 13.3956 13.3956 13.5258 13.5258 13.7376 13.7376
13.8462 13.8462 14.2540 14.2540 16.5144 16.5144 16.6981 16.6981
18.1669 18.1669 19.0021 19.0021
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2857 0.2857 ( 1972 PWs) bands (ev):
-7.3435 -7.3435 -7.3357 -7.3357 -6.3224 -6.3224 -6.3166 -6.3166
-6.3010 -6.3010 5.0344 5.0344 9.6250 9.6250 9.9410 9.9410
11.1268 11.1268 11.5754 11.5754 11.9619 11.9619 12.2270 12.2270
12.2673 12.2673 12.5158 12.5158 12.7480 12.7480 13.3576 13.3576
13.3963 13.3963 13.4631 13.4631 13.5623 13.5623 13.7235 13.7235
14.1036 14.1036 14.2378 14.2378 14.9868 14.9868 16.2368 16.2368
18.0718 18.0718 20.7635 20.7635
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2857 0.4286 ( 1987 PWs) bands (ev):
-7.3422 -7.3422 -7.3322 -7.3322 -6.3256 -6.3256 -6.3149 -6.3149
-6.2895 -6.2895 5.7718 5.7718 8.5731 8.5731 10.0952 10.0952
11.2312 11.2312 11.6588 11.6588 12.0585 12.0585 12.1769 12.1769
12.3447 12.3447 12.5534 12.5534 12.6970 12.6970 13.2443 13.2443
13.3229 13.3229 13.4353 13.4353 13.4943 13.4943 13.6870 13.6870
13.8332 13.8332 14.1287 14.1287 15.2810 15.2810 16.1988 16.1988
17.4103 17.4103 19.4691 19.4691
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4286 0.4286 ( 1991 PWs) bands (ev):
-7.3402 -7.3402 -7.3315 -7.3315 -6.3309 -6.3309 -6.3114 -6.3114
-6.2805 -6.2805 6.3952 6.3952 9.0990 9.0990 9.2596 9.2596
11.2269 11.2269 11.4721 11.4721 12.1278 12.1278 12.2035 12.2035
12.3007 12.3007 12.6538 12.6538 12.7483 12.7483 13.0724 13.0724
13.3686 13.3686 13.4212 13.4212 13.4721 13.4721 13.6136 13.6136
13.7638 13.7638 13.9330 13.9330 14.8805 14.8805 15.1634 15.1634
18.0593 18.0593 20.3681 20.3682
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2857 0.2857 ( 1968 PWs) bands (ev):
-7.3405 -7.3405 -7.3353 -7.3353 -6.3276 -6.3276 -6.3053 -6.3053
-6.3001 -6.3001 5.5653 5.5653 9.6081 9.6081 10.3671 10.3671
10.4886 10.4886 11.7790 11.7790 12.0735 12.0735 12.0803 12.0803
12.3229 12.3229 12.5205 12.5205 12.5465 12.5465 13.1906 13.1906
13.3725 13.3725 13.4629 13.4629 13.5922 13.5922 13.6585 13.6585
14.2517 14.2517 14.4127 14.4127 14.9587 14.9587 15.0504 15.0504
18.1173 18.1173 19.2543 19.2559
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 0.8588 0.8588 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2857 0.4286 ( 1973 PWs) bands (ev):
-7.3396 -7.3396 -7.3338 -7.3338 -6.3333 -6.3333 -6.3037 -6.3037
-6.2899 -6.2899 6.2048 6.2048 9.0735 9.0735 10.0954 10.0954
11.0320 11.0320 11.8052 11.8052 11.8470 11.8470 12.1968 12.1968
12.4117 12.4117 12.5231 12.5231 12.5887 12.5887 13.0383 13.0383
13.3662 13.3662 13.5021 13.5021 13.5854 13.5854 13.6576 13.6576
13.9227 13.9227 14.2268 14.2268 15.0396 15.0396 15.2967 15.2967
16.8055 16.8055 18.2374 18.2374
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4286 0.4286 ( 1968 PWs) bands (ev):
-7.3386 -7.3386 -7.3346 -7.3346 -6.3403 -6.3403 -6.2986 -6.2986
-6.2847 -6.2847 6.6784 6.6784 9.5626 9.5626 9.8544 9.8544
11.0734 11.0734 11.4419 11.4419 11.9695 11.9695 12.0076 12.0076
12.5854 12.5854 12.6338 12.6338 12.7352 12.7352 12.8666 12.8666
13.4151 13.4151 13.4633 13.4633 13.5585 13.5585 13.6463 13.6463
13.9007 13.9007 14.1491 14.1491 14.5842 14.5842 14.7673 14.7673
16.5669 16.5669 18.5863 18.5865
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4286 0.4286 ( 1944 PWs) bands (ev):
-7.3380 -7.3380 -7.3369 -7.3369 -6.3484 -6.3484 -6.2881 -6.2881
-6.2870 -6.2870 6.9473 6.9473 10.1571 10.1571 10.6586 10.6586
10.7706 10.7706 11.4793 11.4793 11.5612 11.5612 11.7540 11.7540
12.5966 12.5966 12.6166 12.6166 12.7498 12.7498 13.1964 13.1964
13.3982 13.3982 13.4139 13.4139 13.5153 13.5153 13.5359 13.5359
13.9891 13.9891 14.2449 14.2449 14.3191 14.3191 14.3430 14.3430
15.9150 15.9150 17.9904 17.9906
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 0.9998 0.9998 0.9990 0.9990
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 14.4372 ev
! total energy = -464.65879242 Ry
Harris-Foulkes estimate = -464.65879242 Ry
estimated scf accuracy < 1.1E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.14283960 Ry
hartree contribution = 91.35736657 Ry
xc contribution = -173.63145152 Ry
ewald contribution = -318.24177031 Ry
smearing contrib. (-TS) = -0.00009756 Ry
convergence has been achieved in 9 iterations
Writing output data file Ni3Sn.save
init_run : 0.63s CPU 0.68s WALL ( 1 calls)
electrons : 12.52s CPU 12.88s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.39s CPU 0.41s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 10.29s CPU 10.58s WALL ( 9 calls)
sum_band : 1.75s CPU 1.78s WALL ( 9 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 10 calls)
v_h : 0.00s CPU 0.00s WALL ( 10 calls)
v_xc : 0.00s CPU 0.01s WALL ( 10 calls)
newd : 0.49s CPU 0.50s WALL ( 10 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 380 calls)
cegterg : 9.85s CPU 10.07s WALL ( 180 calls)
Called by sum_band:
sum_band:bec : 0.75s CPU 0.75s WALL ( 180 calls)
addusdens : 0.14s CPU 0.15s WALL ( 9 calls)
Called by *egterg:
h_psi : 4.82s CPU 5.01s WALL ( 722 calls)
s_psi : 0.62s CPU 0.61s WALL ( 722 calls)
g_psi : 0.02s CPU 0.01s WALL ( 522 calls)
cdiaghg : 3.88s CPU 3.88s WALL ( 702 calls)
cegterg:over : 0.29s CPU 0.33s WALL ( 522 calls)
cegterg:upda : 0.18s CPU 0.21s WALL ( 522 calls)
cegterg:last : 0.07s CPU 0.09s WALL ( 180 calls)
cdiaghg:chol : 0.20s CPU 0.22s WALL ( 702 calls)
cdiaghg:inve : 0.16s CPU 0.13s WALL ( 702 calls)
cdiaghg:para : 0.25s CPU 0.23s WALL ( 1404 calls)
Called by h_psi:
h_psi:vloc : 3.62s CPU 3.78s WALL ( 722 calls)
h_psi:vnl : 1.18s CPU 1.22s WALL ( 722 calls)
add_vuspsi : 0.58s CPU 0.69s WALL ( 722 calls)
General routines
calbec : 0.75s CPU 0.69s WALL ( 902 calls)
fft : 0.02s CPU 0.02s WALL ( 294 calls)
ffts : 0.01s CPU 0.01s WALL ( 76 calls)
fftw : 4.03s CPU 4.19s WALL ( 129144 calls)
interpolate : 0.02s CPU 0.01s WALL ( 76 calls)
Parallel routines
fft_scatter : 2.51s CPU 2.67s WALL ( 129514 calls)
PWSCF : 15.54s CPU 16.70s WALL
This run was terminated on: 20:31: 0 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=