Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:39:45
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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized
file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 46 20 6 1428 419 68
Max 47 21 7 1431 431 71
Sum 1669 749 221 51435 15203 2517
bravais-lattice index = 14
lattice parameter (alat) = 7.1035 a.u.
unit-cell volume = 358.4375 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 22.00
number of Kohn-Sham states= 30
kinetic-energy cutoff = 46.0000 Ry
charge density cutoff = 416.0000 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)= 7.103480 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 Hg read from file:
/users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1279 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 Ca read from file:
/users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 60bd286d514994a6a955285ae841e6ef
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 1169 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
Hg 12.00 200.59000 Hg( 1.00)
Ca 10.00 40.07800 Ca( 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: 51435 G-vectors FFT dimensions: ( 48, 48, 48)
Smooth grid: 15203 G-vectors FFT dimensions: ( 32, 32, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.05 Mb ( 108, 30)
NL pseudopotentials 0.06 Mb ( 54, 68)
Each V/rho on FFT grid 0.07 Mb ( 4608)
Each G-vector array 0.01 Mb ( 1430)
G-vector shells 0.00 Mb ( 315)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.20 Mb ( 108, 120)
Each subspace H/S matrix 0.01 Mb ( 30, 30)
Each <psi_i|beta_j> matrix 0.06 Mb ( 68, 2, 30)
Arrays for rho mixing 0.56 Mb ( 4608, 8)
Initial potential from superposition of free atoms
starting charge 21.99507, renormalised to 22.00000
Starting wfc are 34 randomized atomic wfcs
total cpu time spent up to now is 2.6 secs
per-process dynamical memory: 34.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.57E-04, avg # of iterations = 6.8
total cpu time spent up to now is 5.0 secs
total energy = -174.80069095 Ry
Harris-Foulkes estimate = -174.85332013 Ry
estimated scf accuracy < 0.06815256 Ry
iteration # 2 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.10E-04, avg # of iterations = 4.3
total cpu time spent up to now is 6.0 secs
total energy = -174.82469606 Ry
Harris-Foulkes estimate = -174.84675352 Ry
estimated scf accuracy < 0.03724284 Ry
iteration # 3 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 3.2
total cpu time spent up to now is 6.8 secs
total energy = -174.83220077 Ry
Harris-Foulkes estimate = -174.83239776 Ry
estimated scf accuracy < 0.00046952 Ry
iteration # 4 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 2.13E-06, avg # of iterations = 7.2
total cpu time spent up to now is 8.1 secs
total energy = -174.83302487 Ry
Harris-Foulkes estimate = -174.83327166 Ry
estimated scf accuracy < 0.00055430 Ry
iteration # 5 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-06, avg # of iterations = 3.2
total cpu time spent up to now is 8.8 secs
total energy = -174.83302376 Ry
Harris-Foulkes estimate = -174.83307306 Ry
estimated scf accuracy < 0.00008636 Ry
iteration # 6 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.93E-07, avg # of iterations = 5.1
total cpu time spent up to now is 9.9 secs
total energy = -174.83307554 Ry
Harris-Foulkes estimate = -174.83307504 Ry
estimated scf accuracy < 0.00000758 Ry
iteration # 7 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 3.45E-08, avg # of iterations = 2.5
total cpu time spent up to now is 10.6 secs
total energy = -174.83307073 Ry
Harris-Foulkes estimate = -174.83307596 Ry
estimated scf accuracy < 0.00000881 Ry
iteration # 8 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.45E-08, avg # of iterations = 2.2
total cpu time spent up to now is 11.3 secs
total energy = -174.83307239 Ry
Harris-Foulkes estimate = -174.83307244 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 9 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.81E-10, avg # of iterations = 5.2
total cpu time spent up to now is 12.4 secs
total energy = -174.83307271 Ry
Harris-Foulkes estimate = -174.83307286 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 10 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.81E-10, avg # of iterations = 3.9
total cpu time spent up to now is 13.4 secs
total energy = -174.83307274 Ry
Harris-Foulkes estimate = -174.83307274 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-10, avg # of iterations = 4.0
total cpu time spent up to now is 14.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev):
-31.7647 -31.7647 -12.9820 -12.9820 -12.6020 -12.6020 -12.6020 -12.6020
1.3923 1.3923 1.3923 1.3923 2.3702 2.3702 3.1275 3.1275
3.1275 3.1275 3.4382 3.4382 11.4190 11.4190 11.4190 11.4190
13.1418 13.1418 14.0160 14.0160 14.0170 14.0591
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 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 0.1429 ( 1887 PWs) bands (ev):
-31.7632 -31.7632 -12.9892 -12.9892 -12.6179 -12.6179 -12.6005 -12.6005
1.3976 1.3976 1.4166 1.4166 2.6104 2.6104 3.1356 3.1356
3.1618 3.1618 3.4224 3.4224 10.8429 10.8429 11.4075 11.4075
12.6973 12.6973 13.2066 13.2067 13.4808 13.4808
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 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 0.2857 ( 1899 PWs) bands (ev):
-31.7596 -31.7596 -13.0081 -13.0081 -12.6500 -12.6500 -12.5968 -12.5968
1.4091 1.4091 1.4558 1.4558 3.0400 3.0400 3.1499 3.1499
3.3928 3.3928 3.5374 3.5374 9.0443 9.0443 11.3803 11.3803
12.1479 12.1479 12.4828 12.4829 13.6822 13.6822
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4286 ( 1896 PWs) bands (ev):
-31.7567 -31.7567 -13.0261 -13.0261 -12.6720 -12.6720 -12.5939 -12.5939
1.4177 1.4177 1.4768 1.4768 3.1274 3.1274 3.1560 3.1560
3.3767 3.3767 4.5770 4.5770 7.2319 7.2319 11.3570 11.3570
11.7935 11.7935 12.1026 12.1026 13.9083 14.4620
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429 0.1429 ( 1881 PWs) bands (ev):
-31.7616 -31.7616 -12.9955 -12.9955 -12.6251 -12.6251 -12.6070 -12.6070
1.4082 1.4082 1.4303 1.4303 2.8290 2.8290 3.1532 3.1532
3.1883 3.1883 3.4072 3.4072 10.8124 10.8124 11.0493 11.0493
12.1574 12.1574 12.8429 12.8429 14.1534 14.1554
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429 0.2857 ( 1888 PWs) bands (ev):
-31.7580 -31.7580 -13.0124 -13.0124 -12.6541 -12.6541 -12.6056 -12.6056
1.4164 1.4164 1.4603 1.4603 3.0958 3.0958 3.1717 3.1717
3.3493 3.3493 3.6986 3.6986 9.2125 9.2125 11.1226 11.1226
11.9419 11.9419 12.4594 12.4594 13.8022 14.0172
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429 0.4286 ( 1889 PWs) bands (ev):
-31.7552 -31.7552 -13.0290 -13.0290 -12.6758 -12.6758 -12.6026 -12.6026
1.4207 1.4207 1.4745 1.4745 3.1335 3.1335 3.1837 3.1837
3.3363 3.3363 4.6895 4.6895 7.5095 7.5095 11.3509 11.3509
11.6443 11.6443 12.1995 12.1995 13.7892 13.7892
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2857 0.2857 ( 1885 PWs) bands (ev):
-31.7546 -31.7546 -13.0249 -13.0249 -12.6723 -12.6723 -12.6137 -12.6137
1.4165 1.4165 1.4671 1.4671 3.1138 3.1138 3.2044 3.2044
3.3442 3.3442 4.2491 4.2491 9.4357 9.4357 10.0233 10.0233
11.9542 11.9542 12.6384 12.6384 13.5867 13.5867
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 0.8614 0.8614 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2857 0.4286 ( 1885 PWs) bands (ev):
-31.7518 -31.7518 -13.0376 -13.0376 -12.6905 -12.6905 -12.6133 -12.6133
1.4110 1.4110 1.4630 1.4630 3.1066 3.1066 3.1737 3.1737
3.3860 3.3860 5.0525 5.0525 8.2450 8.2450 10.3381 10.3381
11.7885 11.7885 12.7104 12.7104 13.5523 13.5523
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4286 0.4286 ( 1896 PWs) bands (ev):
-31.7492 -31.7492 -13.0473 -13.0473 -12.7062 -12.7062 -12.6153 -12.6153
1.3966 1.3966 1.4426 1.4426 3.0832 3.0832 3.1070 3.1070
3.4900 3.4900 5.5785 5.5785 8.8821 8.8821 9.4344 9.4344
11.5660 11.5660 13.2101 13.2101 13.4013 13.4013
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 0.8717 0.8717
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429 0.1429 ( 1893 PWs) bands (ev):
-31.7600 -31.7600 -13.0012 -13.0012 -12.6248 -12.6248 -12.6209 -12.6209
1.4255 1.4255 1.4348 1.4348 3.0212 3.0212 3.1821 3.1821
3.2040 3.2040 3.4012 3.4012 10.7963 10.7963 11.0662 11.0662
11.5652 11.5652 12.9439 12.9439 13.1099 13.1099
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429 0.2857 ( 1891 PWs) bands (ev):
-31.7565 -31.7565 -13.0167 -13.0167 -12.6551 -12.6551 -12.6177 -12.6177
1.4300 1.4300 1.4609 1.4609 3.1476 3.1476 3.1962 3.1962
3.3100 3.3100 3.8489 3.8489 9.3914 9.3914 11.0837 11.0837
11.7690 11.7690 12.2776 12.2776 13.3847 13.3847
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 0.9938 0.9938 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429 0.4286 ( 1891 PWs) bands (ev):
-31.7537 -31.7537 -13.0319 -13.0319 -12.6775 -12.6775 -12.6138 -12.6138
1.4291 1.4291 1.4728 1.4728 3.1521 3.1521 3.2164 3.2164
3.2960 3.2960 4.7986 4.7986 7.7622 7.7622 11.2422 11.2422
11.7608 11.7608 12.1763 12.1763 13.5809 13.5809
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2857 0.2857 ( 1881 PWs) bands (ev):
-31.7531 -31.7531 -13.0285 -13.0285 -12.6696 -12.6696 -12.6297 -12.6297
1.4356 1.4356 1.4664 1.4664 3.1709 3.1709 3.2075 3.2075
3.3211 3.3211 4.3832 4.3832 9.6435 9.6435 10.0980 10.0980
11.9384 11.9384 12.2748 12.2748 13.1786 13.1786
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2857 0.4286 ( 1892 PWs) bands (ev):
-31.7503 -31.7503 -13.0408 -13.0408 -12.6887 -12.6887 -12.6290 -12.6290
1.4282 1.4282 1.4663 1.4663 3.1400 3.1400 3.1921 3.1921
3.3749 3.3749 5.1670 5.1670 8.4148 8.4148 10.3289 10.3289
12.0137 12.0137 12.5396 12.5396 13.3287 13.3287
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4286 0.4286 ( 1878 PWs) bands (ev):
-31.7476 -31.7476 -13.0504 -13.0504 -12.7038 -12.7038 -12.6321 -12.6321
1.4199 1.4199 1.4509 1.4509 3.0965 3.0965 3.1575 3.1575
3.4865 3.4865 5.7164 5.7164 8.9021 8.9021 9.4368 9.4368
11.8267 11.8267 13.1339 13.1339 13.4768 13.4768
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 0.8512 0.8512
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2857 0.2857 ( 1881 PWs) bands (ev):
-31.7497 -31.7497 -13.0390 -13.0390 -12.6649 -12.6649 -12.6620 -12.6620
1.4536 1.4536 1.4678 1.4678 3.1625 3.1625 3.2829 3.2829
3.3265 3.3265 4.8537 4.8537 9.7609 9.7609 10.2631 10.2631
11.0632 11.0632 12.7603 12.7603 12.7843 12.7843
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2857 0.4286 ( 1885 PWs) bands (ev):
-31.7470 -31.7470 -13.0498 -13.0498 -12.6877 -12.6877 -12.6586 -12.6586
1.4463 1.4463 1.4728 1.4728 3.1108 3.1108 3.3096 3.3096
3.3914 3.3914 5.5647 5.5647 8.7921 8.7921 10.0670 10.0670
11.9027 11.9027 12.6091 12.6091 13.1352 13.1352
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4286 0.4286 ( 1871 PWs) bands (ev):
-31.7443 -31.7443 -13.0591 -13.0591 -12.6985 -12.6985 -12.6679 -12.6679
1.4523 1.4523 1.4686 1.4686 3.0701 3.0701 3.3386 3.3386
3.4864 3.4864 6.1875 6.1875 8.8939 8.8939 9.4285 9.4285
11.6309 11.6309 12.6625 12.6625 13.6741 13.6741
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 0.9134 0.9134
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4286 0.4286 ( 1880 PWs) bands (ev):
-31.7416 -31.7416 -13.0682 -13.0682 -12.6944 -12.6944 -12.6943 -12.6943
1.4673 1.4673 1.4756 1.4756 3.0449 3.0449 3.4870 3.4870
3.4961 3.4961 6.9819 6.9819 8.7624 8.7624 9.3268 9.3268
10.0687 10.0687 13.8753 13.8986 13.8987 14.0106
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 0.9999 0.9999
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 9.4605 ev
! total energy = -174.83307273 Ry
Harris-Foulkes estimate = -174.83307274 Ry
estimated scf accuracy < 5.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -38.19731766 Ry
hartree contribution = 32.02013949 Ry
xc contribution = -44.10196358 Ry
ewald contribution = -124.55377065 Ry
smearing contrib. (-TS) = -0.00016034 Ry
convergence has been achieved in 11 iterations
Writing output data file CaHg.save
init_run : 0.43s CPU 0.64s WALL ( 1 calls)
electrons : 10.71s CPU 11.68s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.20s CPU 0.25s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 8.54s CPU 9.23s WALL ( 12 calls)
sum_band : 1.55s CPU 1.58s WALL ( 12 calls)
v_of_rho : 0.05s CPU 0.04s WALL ( 12 calls)
v_h : 0.00s CPU 0.00s WALL ( 12 calls)
v_xc : 0.05s CPU 0.04s WALL ( 12 calls)
newd : 0.56s CPU 0.59s WALL ( 12 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 500 calls)
cegterg : 8.24s CPU 8.45s WALL ( 240 calls)
Called by sum_band:
sum_band:bec : 0.45s CPU 0.48s WALL ( 240 calls)
addusdens : 0.41s CPU 0.42s WALL ( 12 calls)
Called by *egterg:
h_psi : 3.51s CPU 3.70s WALL ( 1374 calls)
s_psi : 0.22s CPU 0.21s WALL ( 1374 calls)
g_psi : 0.00s CPU 0.01s WALL ( 1114 calls)
cdiaghg : 4.13s CPU 4.02s WALL ( 1334 calls)
cegterg:over : 0.18s CPU 0.24s WALL ( 1114 calls)
cegterg:upda : 0.14s CPU 0.18s WALL ( 1114 calls)
cegterg:last : 0.07s CPU 0.08s WALL ( 281 calls)
cdiaghg:chol : 0.19s CPU 0.21s WALL ( 1334 calls)
cdiaghg:inve : 0.08s CPU 0.07s WALL ( 1334 calls)
cdiaghg:para : 0.30s CPU 0.26s WALL ( 2668 calls)
Called by h_psi:
h_psi:vloc : 3.08s CPU 3.22s WALL ( 1374 calls)
h_psi:vnl : 0.42s CPU 0.48s WALL ( 1374 calls)
add_vuspsi : 0.25s CPU 0.27s WALL ( 1374 calls)
General routines
calbec : 0.18s CPU 0.26s WALL ( 1614 calls)
fft : 0.10s CPU 0.08s WALL ( 366 calls)
ffts : 0.01s CPU 0.01s WALL ( 96 calls)
fftw : 3.21s CPU 3.37s WALL ( 103844 calls)
interpolate : 0.05s CPU 0.03s WALL ( 96 calls)
Parallel routines
fft_scatter : 2.13s CPU 2.18s WALL ( 104306 calls)
PWSCF : 13.28s CPU 16.01s WALL
This run was terminated on: 16:40: 1 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=