Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 4:28
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
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 43 12 1671 1253 196
Max 52 44 13 1676 1273 201
Sum 1869 1549 437 60269 45553 7123
bravais-lattice index = 14
lattice parameter (alat) = 8.4962 a.u.
unit-cell volume = 613.3035 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 40.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 67.0000 Ry
charge density cutoff = 324.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 8.496208 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 O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Cl read from file:
/users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1157 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Na read from file:
/users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 13bcaa2858b974004ed12db349b14e76
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1121 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99940 O( 1.00)
Cl 7.00 35.45300 Cl( 1.00)
Na 9.00 22.98980 Na( 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: 60269 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 45553 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.24 Mb ( 332, 48)
NL pseudopotentials 0.23 Mb ( 166, 90)
Each V/rho on FFT grid 0.08 Mb ( 5000)
Each G-vector array 0.01 Mb ( 1676)
G-vector shells 0.00 Mb ( 365)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.97 Mb ( 332, 192)
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.13 Mb ( 90, 2, 48)
Arrays for rho mixing 0.61 Mb ( 5000, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 39.98112, renormalised to 40.00000
Starting wfc are 46 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 2.8 secs
per-process dynamical memory: 31.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.5
total cpu time spent up to now is 5.2 secs
total energy = -358.77064896 Ry
Harris-Foulkes estimate = -359.71708648 Ry
estimated scf accuracy < 1.18530738 Ry
iteration # 2 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.96E-03, avg # of iterations = 4.5
total cpu time spent up to now is 7.7 secs
total energy = -358.25902286 Ry
Harris-Foulkes estimate = -360.24205000 Ry
estimated scf accuracy < 5.67151302 Ry
iteration # 3 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.96E-03, avg # of iterations = 4.0
total cpu time spent up to now is 10.1 secs
total energy = -359.38721200 Ry
Harris-Foulkes estimate = -359.42109148 Ry
estimated scf accuracy < 0.16656002 Ry
iteration # 4 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.16E-04, avg # of iterations = 1.3
total cpu time spent up to now is 11.7 secs
total energy = -359.34940212 Ry
Harris-Foulkes estimate = -359.39256500 Ry
estimated scf accuracy < 0.07365708 Ry
iteration # 5 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-04, avg # of iterations = 3.1
total cpu time spent up to now is 13.9 secs
total energy = -359.36409767 Ry
Harris-Foulkes estimate = -359.38513615 Ry
estimated scf accuracy < 0.05116630 Ry
iteration # 6 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-04, avg # of iterations = 2.9
total cpu time spent up to now is 15.8 secs
total energy = -359.37380434 Ry
Harris-Foulkes estimate = -359.37401032 Ry
estimated scf accuracy < 0.00064465 Ry
iteration # 7 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.61E-06, avg # of iterations = 4.7
total cpu time spent up to now is 18.3 secs
total energy = -359.37394039 Ry
Harris-Foulkes estimate = -359.37395266 Ry
estimated scf accuracy < 0.00002661 Ry
iteration # 8 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.65E-08, avg # of iterations = 3.3
total cpu time spent up to now is 20.4 secs
total energy = -359.37394859 Ry
Harris-Foulkes estimate = -359.37395137 Ry
estimated scf accuracy < 0.00000827 Ry
iteration # 9 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-08, avg # of iterations = 1.7
total cpu time spent up to now is 22.1 secs
total energy = -359.37394908 Ry
Harris-Foulkes estimate = -359.37394934 Ry
estimated scf accuracy < 0.00000092 Ry
iteration # 10 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.30E-09, avg # of iterations = 3.3
total cpu time spent up to now is 24.2 secs
total energy = -359.37394964 Ry
Harris-Foulkes estimate = -359.37394966 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 11 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.92E-10, avg # of iterations = 1.9
total cpu time spent up to now is 25.9 secs
total energy = -359.37394958 Ry
Harris-Foulkes estimate = -359.37394965 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 12 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.81E-10, avg # of iterations = 3.0
total cpu time spent up to now is 27.9 secs
total energy = -359.37394962 Ry
Harris-Foulkes estimate = -359.37394962 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 13 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.82E-11, avg # of iterations = 3.0
total cpu time spent up to now is 30.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev):
-47.2251 -47.2251 -47.2075 -47.2075 -47.2075 -47.2075 -19.3279 -19.3279
-19.3279 -19.3279 -19.2981 -19.2981 -19.1771 -19.1771 -19.1771 -19.1771
-19.1547 -19.1547 -19.0283 -19.0283 -18.9744 -18.9744 -18.9744 -18.9744
-11.7648 -11.7648 -11.4064 -11.4064 0.0142 0.0142 0.1238 0.1238
0.1238 0.1238 2.9593 2.9593 2.9896 2.9896 2.9896 2.9896
5.1082 5.1082 8.5224 8.5224 8.5224 8.5224 12.5137 12.5140
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 5654 PWs) bands (ev):
-47.2241 -47.2241 -47.2085 -47.2085 -47.2075 -47.2075 -19.3270 -19.3270
-19.3250 -19.3250 -19.2985 -19.2985 -19.1770 -19.1770 -19.1753 -19.1753
-19.1557 -19.1557 -19.0295 -19.0295 -18.9837 -18.9837 -18.9760 -18.9760
-11.7340 -11.7340 -11.3999 -11.3999 -0.0961 -0.0961 0.0850 0.0850
0.1434 0.1434 2.7386 2.7386 2.9433 2.9433 2.9617 2.9617
5.6117 5.6117 8.6618 8.6618 8.7695 8.7695 12.0548 12.0553
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 5686 PWs) bands (ev):
-47.2214 -47.2214 -47.2112 -47.2112 -47.2075 -47.2075 -19.3256 -19.3256
-19.3180 -19.3180 -19.3010 -19.3010 -19.1774 -19.1774 -19.1708 -19.1708
-19.1593 -19.1593 -19.0316 -19.0316 -19.0032 -19.0032 -18.9795 -18.9795
-11.6696 -11.6696 -11.3893 -11.3893 -0.3866 -0.3866 0.1131 0.1131
0.1838 0.1838 2.3818 2.3818 2.8872 2.8872 2.9038 2.9038
6.6575 6.6575 8.8926 8.8926 8.9899 8.9899 11.5317 11.5318
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 5702 PWs) bands (ev):
-47.2193 -47.2193 -47.2133 -47.2133 -47.2075 -47.2075 -19.3249 -19.3249
-19.3116 -19.3116 -19.3051 -19.3051 -19.1777 -19.1777 -19.1656 -19.1656
-19.1640 -19.1640 -19.0313 -19.0313 -19.0145 -19.0145 -18.9812 -18.9812
-11.6353 -11.6353 -11.3859 -11.3859 -0.5221 -0.5221 0.1318 0.1318
0.2047 0.2047 2.2335 2.2335 2.8584 2.8584 2.8739 2.8739
7.4657 7.4657 8.4447 8.4447 9.1911 9.1911 11.3403 11.3404
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 5685 PWs) bands (ev):
-47.2231 -47.2231 -47.2090 -47.2090 -47.2080 -47.2080 -19.3260 -19.3260
-19.3247 -19.3247 -19.2987 -19.2987 -19.1787 -19.1787 -19.1737 -19.1737
-19.1550 -19.1550 -19.0369 -19.0369 -18.9915 -18.9915 -18.9721 -18.9721
-11.7076 -11.7076 -11.3895 -11.3895 -0.1147 -0.1147 -0.0326 -0.0326
0.1345 0.1345 2.6615 2.6615 2.8848 2.8848 2.9355 2.9355
5.9978 5.9978 8.8141 8.8141 8.9884 8.9884 11.3499 11.3499
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.3333 ( 5684 PWs) bands (ev):
-47.2205 -47.2205 -47.2113 -47.2113 -47.2083 -47.2083 -19.3259 -19.3259
-19.3202 -19.3202 -19.3000 -19.3000 -19.1805 -19.1805 -19.1716 -19.1716
-19.1535 -19.1535 -19.0522 -19.0522 -18.9998 -18.9998 -18.9708 -18.9708
-11.6540 -11.6540 -11.3692 -11.3692 -0.3831 -0.3831 -0.0470 -0.0470
0.1665 0.1665 2.4611 2.4611 2.8269 2.8269 2.8958 2.8958
6.8825 6.8825 8.8933 8.8933 9.2629 9.2629 10.8132 10.8132
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 5670 PWs) bands (ev):
-47.2184 -47.2184 -47.2133 -47.2133 -47.2083 -47.2083 -19.3259 -19.3259
-19.3165 -19.3165 -19.3019 -19.3019 -19.1813 -19.1813 -19.1706 -19.1706
-19.1528 -19.1528 -19.0599 -19.0599 -19.0028 -19.0028 -18.9709 -18.9709
-11.6267 -11.6267 -11.3594 -11.3594 -0.5201 -0.5201 -0.0382 -0.0382
0.1841 0.1841 2.3643 2.3643 2.8038 2.8038 2.8754 2.8754
7.6311 7.6311 8.4170 8.4170 9.3688 9.3688 10.7756 10.7756
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 5656 PWs) bands (ev):
-47.2182 -47.2182 -47.2118 -47.2118 -47.2099 -47.2099 -19.3300 -19.3300
-19.3184 -19.3184 -19.3007 -19.3007 -19.1847 -19.1847 -19.1707 -19.1707
-19.1462 -19.1462 -19.0790 -19.0790 -19.0015 -19.0015 -18.9584 -18.9584
-11.6241 -11.6241 -11.3275 -11.3275 -0.4070 -0.4070 -0.3396 -0.3396
0.1885 0.1885 2.5542 2.5542 2.7225 2.7225 2.8931 2.8931
7.3932 7.3932 8.6479 8.6479 9.8541 9.8541 10.2109 10.2109
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 5670 PWs) bands (ev):
-47.2162 -47.2162 -47.2133 -47.2133 -47.2104 -47.2104 -19.3323 -19.3323
-19.3158 -19.3158 -19.3029 -19.3029 -19.1864 -19.1864 -19.1700 -19.1700
-19.1438 -19.1438 -19.0897 -19.0897 -19.0031 -19.0031 -18.9540 -18.9540
-11.6096 -11.6096 -11.3059 -11.3059 -0.5231 -0.5231 -0.3657 -0.3657
0.2011 0.2011 2.5656 2.5656 2.6956 2.6956 2.8916 2.8916
7.8361 7.8361 8.2491 8.2491 9.9056 9.9056 10.3224 10.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 5712 PWs) bands (ev):
-47.2133 -47.2133 -47.2133 -47.2133 -47.2133 -47.2133 -19.3361 -19.3361
-19.3122 -19.3122 -19.3065 -19.3065 -19.1884 -19.1884 -19.1690 -19.1690
-19.1417 -19.1417 -19.1003 -19.1003 -19.0046 -19.0046 -18.9476 -18.9476
-11.6009 -11.6009 -11.2791 -11.2791 -0.5488 -0.5488 -0.4869 -0.4869
0.2111 0.2111 2.6436 2.6436 2.6526 2.6526 2.9000 2.9000
7.8854 7.8854 8.1176 8.1176 10.2313 10.2313 10.2554 10.2554
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 5677 PWs) bands (ev):
-47.2222 -47.2222 -47.2089 -47.2089 -47.2089 -47.2089 -19.3256 -19.3256
-19.3252 -19.3252 -19.2983 -19.2983 -19.1834 -19.1834 -19.1689 -19.1689
-19.1536 -19.1536 -19.0504 -19.0504 -18.9896 -18.9896 -18.9703 -18.9703
-11.6853 -11.6853 -11.3759 -11.3759 -0.1237 -0.1237 -0.0229 -0.0229
-0.0116 -0.0116 2.6653 2.6653 2.8400 2.8400 2.8598 2.8598
6.3433 6.3433 9.0856 9.0856 9.0935 9.0935 11.0190 11.0191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 5690 PWs) bands (ev):
-47.2198 -47.2198 -47.2113 -47.2113 -47.2089 -47.2089 -19.3266 -19.3266
-19.3234 -19.3234 -19.2991 -19.2991 -19.1882 -19.1882 -19.1644 -19.1644
-19.1507 -19.1507 -19.0725 -19.0725 -18.9894 -18.9894 -18.9679 -18.9679
-11.6410 -11.6410 -11.3477 -11.3477 -0.3696 -0.3696 -0.0662 -0.0662
0.0298 0.0298 2.5254 2.5254 2.7719 2.7719 2.8373 2.8373
7.1506 7.1506 9.1180 9.1180 9.3310 9.3310 10.6716 10.6716
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 5680 PWs) bands (ev):
-47.2177 -47.2177 -47.2133 -47.2133 -47.2089 -47.2089 -19.3270 -19.3270
-19.3215 -19.3215 -19.3006 -19.3006 -19.1901 -19.1901 -19.1628 -19.1628
-19.1491 -19.1491 -19.0822 -19.0822 -18.9899 -18.9899 -18.9672 -18.9672
-11.6191 -11.6191 -11.3331 -11.3331 -0.5054 -0.5054 -0.0667 -0.0667
0.0580 0.0580 2.4366 2.4366 2.7324 2.7324 2.8525 2.8525
7.8889 7.8889 8.4707 8.4707 9.4893 9.4893 10.5247 10.5247
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 5681 PWs) bands (ev):
-47.2177 -47.2177 -47.2118 -47.2118 -47.2104 -47.2104 -19.3310 -19.3310
-19.3243 -19.3243 -19.3002 -19.3002 -19.1958 -19.1958 -19.1586 -19.1586
-19.1447 -19.1447 -19.0997 -19.0997 -18.9845 -18.9845 -18.9586 -18.9586
-11.6159 -11.6159 -11.3031 -11.3031 -0.3756 -0.3756 -0.3048 -0.3048
0.0362 0.0362 2.5675 2.5675 2.6636 2.6636 2.7827 2.7827
7.7360 7.7360 8.9507 8.9507 9.8568 9.8568 10.1748 10.1748
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 5696 PWs) bands (ev):
-47.2159 -47.2159 -47.2133 -47.2133 -47.2108 -47.2108 -19.3334 -19.3334
-19.3235 -19.3235 -19.3022 -19.3022 -19.1986 -19.1986 -19.1569 -19.1569
-19.1421 -19.1421 -19.1100 -19.1100 -18.9845 -18.9845 -18.9540 -18.9540
-11.6038 -11.6038 -11.2802 -11.2802 -0.4826 -0.4826 -0.3234 -0.3234
0.0592 0.0592 2.5389 2.5389 2.6189 2.6189 2.7896 2.7896
8.2670 8.2670 8.4744 8.4744 9.9240 9.9240 10.1398 10.1398
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 5660 PWs) bands (ev):
-47.2133 -47.2133 -47.2132 -47.2132 -47.2132 -47.2132 -19.3370 -19.3370
-19.3226 -19.3226 -19.3046 -19.3046 -19.2014 -19.2014 -19.1547 -19.1547
-19.1405 -19.1405 -19.1189 -19.1189 -18.9845 -18.9845 -18.9473 -18.9473
-11.5961 -11.5961 -11.2536 -11.2536 -0.4957 -0.4957 -0.4312 -0.4312
0.0797 0.0797 2.5714 2.5714 2.5821 2.5821 2.7485 2.7485
8.3751 8.3751 8.4176 8.4176 10.0668 10.0668 10.0775 10.0775
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 5716 PWs) bands (ev):
-47.2162 -47.2162 -47.2119 -47.2119 -47.2119 -47.2119 -19.3329 -19.3329
-19.3327 -19.3327 -19.3037 -19.3037 -19.2066 -19.2066 -19.1463 -19.1463
-19.1414 -19.1414 -19.1265 -19.1265 -18.9651 -18.9651 -18.9569 -18.9569
-11.6000 -11.6000 -11.2536 -11.2536 -0.3447 -0.3447 -0.2367 -0.2367
-0.1958 -0.1958 2.5275 2.5275 2.5469 2.5469 2.6191 2.6191
8.4360 8.4360 9.5319 9.5319 9.8206 9.8206 9.8354 9.8354
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 5704 PWs) bands (ev):
-47.2148 -47.2148 -47.2133 -47.2133 -47.2118 -47.2118 -19.3360 -19.3360
-19.3334 -19.3334 -19.3073 -19.3073 -19.2105 -19.2105 -19.1440 -19.1440
-19.1382 -19.1382 -19.1353 -19.1353 -18.9619 -18.9619 -18.9522 -18.9522
-11.5921 -11.5921 -11.2284 -11.2284 -0.4025 -0.4025 -0.2631 -0.2631
-0.1620 -0.1620 2.4602 2.4602 2.4773 2.4773 2.5926 2.5926
8.9210 8.9210 9.1787 9.1787 9.7690 9.7690 9.9762 9.9763
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 5700 PWs) bands (ev):
-47.2133 -47.2133 -47.2133 -47.2133 -47.2133 -47.2133 -19.3393 -19.3393
-19.3353 -19.3353 -19.3117 -19.3117 -19.2148 -19.2148 -19.1457 -19.1457
-19.1396 -19.1396 -19.1343 -19.1343 -18.9576 -18.9576 -18.9471 -18.9471
-11.5862 -11.5862 -11.2024 -11.2024 -0.3853 -0.3853 -0.3106 -0.3106
-0.1561 -0.1561 2.4149 2.4149 2.4310 2.4310 2.4724 2.4724
9.0941 9.0941 9.5780 9.5780 9.6918 9.6918 9.6951 9.6951
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 5616 PWs) bands (ev):
-47.2132 -47.2132 -47.2132 -47.2132 -47.2132 -47.2132 -19.3402 -19.3402
-19.3402 -19.3402 -19.3169 -19.3169 -19.2192 -19.2192 -19.1523 -19.1523
-19.1335 -19.1335 -19.1335 -19.1335 -18.9468 -18.9468 -18.9468 -18.9468
-11.5813 -11.5813 -11.1765 -11.1765 -0.3451 -0.3451 -0.2446 -0.2446
-0.2446 -0.2446 2.3255 2.3255 2.3496 2.3496 2.3496 2.3496
9.5174 9.5174 9.5261 9.5261 9.5261 9.5261 10.4637 10.4642
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 4.1327 ev
! total energy = -359.37394962 Ry
Harris-Foulkes estimate = -359.37394962 Ry
estimated scf accuracy < 8.9E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -258.68249289 Ry
hartree contribution = 142.63111158 Ry
xc contribution = -62.96247632 Ry
ewald contribution = -180.36009199 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 13 iterations
Writing output data file Na3ClO.save
init_run : 0.90s CPU 1.12s WALL ( 1 calls)
electrons : 26.27s CPU 27.27s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.61s CPU 0.71s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 21.83s CPU 22.51s WALL ( 13 calls)
sum_band : 3.89s CPU 3.93s WALL ( 13 calls)
v_of_rho : 0.06s CPU 0.05s WALL ( 14 calls)
v_h : 0.00s CPU 0.00s WALL ( 14 calls)
v_xc : 0.05s CPU 0.05s WALL ( 14 calls)
newd : 0.45s CPU 0.45s WALL ( 14 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.07s WALL ( 540 calls)
cegterg : 21.15s CPU 21.32s WALL ( 260 calls)
Called by sum_band:
sum_band:bec : 0.36s CPU 0.36s WALL ( 260 calls)
addusdens : 0.33s CPU 0.34s WALL ( 13 calls)
Called by *egterg:
h_psi : 14.36s CPU 14.67s WALL ( 1103 calls)
s_psi : 0.43s CPU 0.43s WALL ( 1103 calls)
g_psi : 0.05s CPU 0.03s WALL ( 823 calls)
cdiaghg : 4.85s CPU 4.72s WALL ( 1083 calls)
cegterg:over : 0.54s CPU 0.55s WALL ( 823 calls)
cegterg:upda : 0.52s CPU 0.52s WALL ( 823 calls)
cegterg:last : 0.18s CPU 0.20s WALL ( 260 calls)
cdiaghg:chol : 0.23s CPU 0.28s WALL ( 1083 calls)
cdiaghg:inve : 0.20s CPU 0.16s WALL ( 1083 calls)
cdiaghg:para : 0.21s CPU 0.25s WALL ( 2166 calls)
Called by h_psi:
h_psi:vloc : 13.16s CPU 13.47s WALL ( 1103 calls)
h_psi:vnl : 1.15s CPU 1.15s WALL ( 1103 calls)
add_vuspsi : 0.54s CPU 0.51s WALL ( 1103 calls)
General routines
calbec : 0.82s CPU 0.84s WALL ( 1363 calls)
fft : 0.13s CPU 0.12s WALL ( 418 calls)
ffts : 0.03s CPU 0.02s WALL ( 108 calls)
fftw : 15.20s CPU 15.41s WALL ( 144832 calls)
interpolate : 0.05s CPU 0.05s WALL ( 108 calls)
Parallel routines
fft_scatter : 5.16s CPU 5.33s WALL ( 145358 calls)
PWSCF : 29.60s CPU 33.43s WALL
This run was terminated on: 17: 5: 2 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=