Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 50 28 8 1620 683 112
Max 51 29 9 1623 699 115
Sum 1829 1041 305 58365 24885 4067
bravais-lattice index = 14
lattice parameter (alat) = 7.5476 a.u.
unit-cell volume = 429.9527 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 66.00
number of Kohn-Sham states= 80
kinetic-energy cutoff = 57.0000 Ry
charge density cutoff = 402.0000 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)= 7.547566 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 Sc read from file:
/users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: e27f768e72ba10e20459589e24f2b6a7
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1173 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 C read from file:
/users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1073 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. # 3 for Ir read from file:
/users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: cd4c837ca97213b67411386bdf0d9b77
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1277 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Sc 11.00 44.95590 Sc( 1.00)
C 4.00 12.01070 C( 1.00)
Ir 17.00 192.21700 Ir( 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: 58365 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 24885 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.22 Mb ( 178, 80)
NL pseudopotentials 0.20 Mb ( 89, 150)
Each V/rho on FFT grid 0.08 Mb ( 5000)
Each G-vector array 0.01 Mb ( 1622)
G-vector shells 0.00 Mb ( 354)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.87 Mb ( 178, 320)
Each subspace H/S matrix 0.10 Mb ( 80, 80)
Each <psi_i|beta_j> matrix 0.37 Mb ( 150, 2, 80)
Arrays for rho mixing 0.61 Mb ( 5000, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 65.99694, renormalised to 66.00000
Starting wfc are 88 randomized atomic wfcs
total cpu time spent up to now is 3.7 secs
per-process dynamical memory: 43.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
total cpu time spent up to now is 7.0 secs
total energy = -782.80875820 Ry
Harris-Foulkes estimate = -784.70920960 Ry
estimated scf accuracy < 2.26176375 Ry
iteration # 2 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.43E-03, avg # of iterations = 4.0
total cpu time spent up to now is 11.9 secs
total energy = -782.18877807 Ry
Harris-Foulkes estimate = -787.19782828 Ry
estimated scf accuracy < 16.23868743 Ry
iteration # 3 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.43E-03, avg # of iterations = 4.1
total cpu time spent up to now is 15.7 secs
total energy = -784.19631474 Ry
Harris-Foulkes estimate = -784.49025783 Ry
estimated scf accuracy < 0.94604163 Ry
iteration # 4 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-03, avg # of iterations = 1.6
total cpu time spent up to now is 18.3 secs
total energy = -784.26918987 Ry
Harris-Foulkes estimate = -784.28909708 Ry
estimated scf accuracy < 0.07355466 Ry
iteration # 5 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-04, avg # of iterations = 4.5
total cpu time spent up to now is 22.5 secs
total energy = -784.30942101 Ry
Harris-Foulkes estimate = -784.31275615 Ry
estimated scf accuracy < 0.00824829 Ry
iteration # 6 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-05, avg # of iterations = 4.0
total cpu time spent up to now is 26.1 secs
total energy = -784.31130055 Ry
Harris-Foulkes estimate = -784.31176577 Ry
estimated scf accuracy < 0.00317928 Ry
iteration # 7 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.82E-06, avg # of iterations = 1.6
total cpu time spent up to now is 28.6 secs
total energy = -784.31079795 Ry
Harris-Foulkes estimate = -784.31138412 Ry
estimated scf accuracy < 0.00168052 Ry
iteration # 8 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-06, avg # of iterations = 3.3
total cpu time spent up to now is 31.7 secs
total energy = -784.31100938 Ry
Harris-Foulkes estimate = -784.31102982 Ry
estimated scf accuracy < 0.00003573 Ry
iteration # 9 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.41E-08, avg # of iterations = 4.5
total cpu time spent up to now is 35.9 secs
total energy = -784.31103120 Ry
Harris-Foulkes estimate = -784.31103977 Ry
estimated scf accuracy < 0.00002078 Ry
iteration # 10 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.15E-08, avg # of iterations = 3.4
total cpu time spent up to now is 38.9 secs
total energy = -784.31103420 Ry
Harris-Foulkes estimate = -784.31103420 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 11 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.07E-10, avg # of iterations = 4.8
total cpu time spent up to now is 43.1 secs
total energy = -784.31103493 Ry
Harris-Foulkes estimate = -784.31103492 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 12 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-11, avg # of iterations = 4.0
total cpu time spent up to now is 47.3 secs
total energy = -784.31103492 Ry
Harris-Foulkes estimate = -784.31103494 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 13 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-11, avg # of iterations = 4.0
total cpu time spent up to now is 50.7 secs
total energy = -784.31103491 Ry
Harris-Foulkes estimate = -784.31103492 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 14 ecut= 57.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-11, avg # of iterations = 4.0
total cpu time spent up to now is 54.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev):
-70.5237 -70.5237 -70.4737 -70.4737 -70.4737 -70.4737 -37.5767 -37.5767
-37.5767 -37.5767 -37.4155 -37.4155 -26.5504 -26.5504 -25.0256 -25.0256
-24.5899 -24.5899 -24.5899 -24.5899 -23.7161 -23.7161 -23.7161 -23.7161
-23.6980 -23.6980 -4.9769 -4.9769 -4.7308 -4.7308 -4.7308 -4.7308
10.0055 10.0055 13.2668 13.2668 13.2668 13.2668 13.3731 13.3731
15.3719 15.3719 15.3719 15.3719 16.5833 16.5833 16.5833 16.5833
17.6147 17.6147 19.2922 19.2922 19.7128 19.7128 19.7128 19.7128
19.7189 19.7189 19.8134 19.8134 19.8134 19.8134 20.0130 20.0130
21.8462 21.8462 22.2221 22.2221 22.2221 22.2221 22.5834 22.5834
26.6020 26.6020 26.6020 26.6020 27.6920 27.6920 27.6920 27.6920
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3098 PWs) bands (ev):
-70.5208 -70.5208 -70.4765 -70.4765 -70.4735 -70.4735 -37.5762 -37.5762
-37.5722 -37.5722 -37.4277 -37.4277 -26.7884 -26.7884 -24.9290 -24.9290
-24.5826 -24.5826 -24.3368 -24.3368 -23.7211 -23.7211 -23.7135 -23.7135
-23.7013 -23.7013 -5.2470 -5.2470 -4.8649 -4.8649 -4.7523 -4.7523
10.2217 10.2217 13.3367 13.3367 13.5968 13.5968 13.6795 13.6795
15.4299 15.4299 15.8265 15.8265 16.4109 16.4109 16.8252 16.8252
17.5961 17.5961 18.8096 18.8096 18.8886 18.8886 18.8905 18.8905
19.7544 19.7544 20.5407 20.5407 20.7641 20.7641 20.8123 20.8123
21.6658 21.6658 21.7641 21.7641 22.1875 22.1875 22.2394 22.2394
25.5465 25.5465 26.4399 26.4399 27.6026 27.6026 27.9989 27.9989
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9191 0.9191 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3118 PWs) bands (ev):
-70.5132 -70.5132 -70.4842 -70.4842 -70.4735 -70.4735 -37.5763 -37.5763
-37.5610 -37.5610 -37.4543 -37.4543 -27.1209 -27.1209 -24.8871 -24.8871
-24.5677 -24.5677 -23.8525 -23.8525 -23.7346 -23.7346 -23.7052 -23.7052
-23.6698 -23.6698 -5.9624 -5.9624 -4.9245 -4.9245 -4.7951 -4.7951
10.7503 10.7503 13.4345 13.4345 14.4226 14.4226 14.4833 14.4833
15.0159 15.0159 15.5281 15.5281 16.9301 16.9301 17.4865 17.4865
18.0264 18.0264 18.2373 18.2373 18.3977 18.3977 19.3981 19.3981
19.4748 19.4748 20.0257 20.0257 20.0665 20.0665 21.1283 21.1283
21.5028 21.5028 22.0178 22.0178 22.4654 22.4654 22.5336 22.5336
24.8921 24.8921 26.1798 26.1798 27.4352 27.4352 27.9621 27.9621
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3082 PWs) bands (ev):
-70.5070 -70.5070 -70.4902 -70.4902 -70.4734 -70.4734 -37.5764 -37.5764
-37.5526 -37.5526 -37.4698 -37.4698 -27.2511 -27.2511 -24.8808 -24.8808
-24.5600 -24.5600 -23.7615 -23.7615 -23.7423 -23.7423 -23.7063 -23.7063
-23.5131 -23.5131 -6.3173 -6.3173 -4.9439 -4.9439 -4.8161 -4.8161
11.1075 11.1075 13.4840 13.4840 14.3876 14.3876 15.0027 15.0027
15.0225 15.0225 15.5940 15.5940 17.1200 17.1200 17.9292 17.9292
17.9455 17.9455 18.3529 18.3529 18.5345 18.5345 18.9617 18.9617
19.0610 19.0610 19.5199 19.5199 19.9353 19.9353 20.3468 20.3468
22.0197 22.0197 22.9096 22.9096 22.9742 22.9742 22.9814 22.9814
24.5714 24.5714 26.0775 26.0775 27.3310 27.3310 27.4050 27.4050
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3109 PWs) bands (ev):
-70.5180 -70.5180 -70.4778 -70.4778 -70.4751 -70.4751 -37.5824 -37.5824
-37.5634 -37.5634 -37.4383 -37.4383 -26.9772 -26.9772 -24.8570 -24.8570
-24.5615 -24.5615 -24.1309 -24.1309 -23.7354 -23.7354 -23.7045 -23.7045
-23.6921 -23.6921 -5.3453 -5.3453 -5.1240 -5.1240 -4.8212 -4.8212
10.4184 10.4184 13.6223 13.6223 13.7327 13.7327 13.9442 13.9442
15.7047 15.7047 16.2072 16.2072 16.5683 16.5683 16.6386 16.6386
17.4994 17.4994 18.3277 18.3277 18.7564 18.7564 19.2000 19.2000
19.8692 19.8692 20.1282 20.1282 20.5233 20.5233 21.2793 21.2793
21.5833 21.5833 21.9063 21.9063 22.2223 22.2223 22.2649 22.2649
25.2615 25.2615 25.7023 25.7023 27.3332 27.3332 27.8313 27.8313
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.3333 ( 3118 PWs) bands (ev):
-70.5108 -70.5108 -70.4844 -70.4844 -70.4757 -70.4757 -37.5874 -37.5874
-37.5508 -37.5508 -37.4615 -37.4615 -27.2642 -27.2642 -24.8120 -24.8120
-24.5379 -24.5379 -23.8200 -23.8200 -23.7432 -23.7432 -23.6843 -23.6843
-23.5595 -23.5595 -5.9900 -5.9900 -5.2525 -5.2525 -4.8668 -4.8668
10.8865 10.8865 13.7830 13.7830 14.5230 14.5230 14.6118 14.6118
15.3792 15.3792 15.9414 15.9414 17.0645 17.0645 17.3650 17.3650
17.7344 17.7344 18.1561 18.1561 18.4602 18.4602 19.2428 19.2428
19.6948 19.6948 20.0773 20.0773 20.3138 20.3138 21.0345 21.0345
21.3379 21.3379 21.6363 21.6363 22.7007 22.7007 22.9570 22.9570
24.2378 24.2378 25.4745 25.4745 27.0740 27.0740 27.8416 27.8416
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3112 PWs) bands (ev):
-70.5049 -70.5049 -70.4902 -70.4902 -70.4757 -70.4757 -37.5891 -37.5891
-37.5431 -37.5431 -37.4752 -37.4752 -27.3811 -27.3811 -24.8037 -24.8037
-24.5287 -24.5287 -23.7985 -23.7985 -23.7407 -23.7407 -23.6817 -23.6817
-23.3628 -23.3628 -6.3425 -6.3425 -5.2757 -5.2757 -4.8872 -4.8872
11.1866 11.1866 13.8462 13.8462 14.6690 14.6690 15.1106 15.1106
15.2327 15.2327 15.9891 15.9891 17.4192 17.4192 17.6615 17.6615
17.7791 17.7791 18.0072 18.0072 18.2839 18.2839 19.0266 19.0266
19.3723 19.3723 20.0371 20.0371 20.2317 20.2317 20.6514 20.6514
21.3180 21.3180 22.4574 22.4574 23.1117 23.1117 23.4761 23.4761
23.7216 23.7216 25.2600 25.2600 27.0444 27.0444 27.6554 27.6554
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3145 PWs) bands (ev):
-70.5045 -70.5045 -70.4861 -70.4861 -70.4804 -70.4804 -37.6017 -37.6017
-37.5375 -37.5375 -37.4771 -37.4771 -27.4985 -27.4985 -24.7445 -24.7445
-24.4831 -24.4831 -23.8237 -23.8237 -23.7486 -23.7486 -23.6594 -23.6594
-23.2213 -23.2213 -6.1432 -6.1432 -5.8749 -5.8749 -4.9126 -4.9126
11.1868 11.1868 14.5719 14.5719 14.8270 14.8270 14.9477 14.9477
15.9946 15.9946 16.1448 16.1448 16.6872 16.6872 17.1050 17.1050
17.8019 17.8019 18.7575 18.7575 18.8656 18.8656 19.2155 19.2155
19.9077 19.9077 20.0017 20.0017 20.4596 20.4596 20.6486 20.6486
20.8418 20.8418 21.9347 21.9347 22.4711 22.4711 23.1918 23.1918
23.6847 23.6847 25.5026 25.5026 25.7865 25.7865 27.9682 27.9682
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3126 PWs) bands (ev):
-70.4987 -70.4987 -70.4902 -70.4902 -70.4819 -70.4819 -37.6076 -37.6076
-37.5303 -37.5303 -37.4861 -37.4861 -27.5981 -27.5981 -24.7287 -24.7287
-24.4616 -24.4616 -23.8317 -23.8317 -23.7498 -23.7498 -23.6505 -23.6505
-23.0320 -23.0320 -6.4189 -6.4189 -5.9767 -5.9767 -4.9326 -4.9326
11.3569 11.3569 14.7797 14.7797 15.2281 15.2281 15.3875 15.3875
15.6008 15.6008 16.3190 16.3190 16.9963 16.9963 17.2660 17.2660
17.5888 17.5888 18.0122 18.0122 19.1766 19.1766 19.5298 19.5298
19.8629 19.8629 20.0168 20.0168 20.3994 20.3994 20.6859 20.6859
20.9978 20.9978 22.0812 22.0812 22.4994 22.4994 23.3766 23.3766
23.5500 23.5500 25.3878 25.3878 26.3549 26.3549 26.6877 26.6877
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3136 PWs) bands (ev):
-70.4904 -70.4904 -70.4903 -70.4903 -70.4902 -70.4902 -37.6158 -37.6158
-37.5237 -37.5237 -37.4930 -37.4930 -27.6915 -27.6915 -24.7106 -24.7106
-24.4329 -24.4329 -23.8438 -23.8438 -23.7530 -23.7530 -23.6388 -23.6388
-22.8544 -22.8544 -6.5377 -6.5377 -6.2364 -6.2364 -4.9526 -4.9526
11.4493 11.4493 15.3859 15.3859 15.4278 15.4278 15.7773 15.7773
15.7872 15.7872 16.4338 16.4338 16.5464 16.5464 17.3767 17.3767
17.5477 17.5477 17.7303 17.7303 19.2721 19.2721 19.2781 19.2781
19.6487 19.6487 19.9501 19.9501 20.8420 20.8420 20.9973 20.9973
21.6720 21.6720 22.0744 22.0744 22.5024 22.5024 22.7959 22.7959
23.8067 23.8067 25.6940 25.6940 26.4442 26.4442 26.5860 26.5860
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.8782 0.8782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3128 PWs) bands (ev):
-70.5155 -70.5155 -70.4778 -70.4778 -70.4777 -70.4777 -37.5896 -37.5896
-37.5553 -37.5553 -37.4474 -37.4474 -27.1370 -27.1370 -24.7883 -24.7883
-24.5475 -24.5475 -23.9677 -23.9677 -23.7289 -23.7289 -23.7021 -23.7021
-23.6720 -23.6720 -5.4255 -5.4255 -5.1512 -5.1512 -5.1404 -5.1404
10.5924 10.5924 13.8478 13.8478 14.0106 14.0106 14.1153 14.1153
16.3390 16.3390 16.4099 16.4099 16.7074 16.7074 16.7377 16.7377
16.8308 16.8308 18.7132 18.7132 18.8669 18.8669 18.9756 18.9756
19.5780 19.5780 20.1701 20.1701 20.1872 20.1872 20.7322 20.7322
21.7991 21.7991 21.8550 21.8550 22.2950 22.2950 23.0407 23.0407
25.4681 25.4681 25.6479 25.6479 25.7785 25.7785 27.7886 27.7886
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3129 PWs) bands (ev):
-70.5087 -70.5087 -70.4845 -70.4845 -70.4777 -70.4777 -37.5991 -37.5991
-37.5419 -37.5419 -37.4671 -37.4671 -27.3917 -27.3917 -24.7352 -24.7352
-24.5225 -24.5225 -23.8385 -23.8385 -23.7112 -23.7112 -23.6810 -23.6810
-23.4233 -23.4233 -6.0175 -6.0175 -5.3305 -5.3305 -5.1888 -5.1888
10.9923 10.9923 14.0773 14.0773 14.6018 14.6018 14.8913 14.8913
15.6854 15.6854 16.5795 16.5795 17.0435 17.0435 17.1762 17.1762
17.6270 17.6270 18.2830 18.2830 18.5354 18.5354 19.2186 19.2186
19.5855 19.5855 20.0756 20.0756 20.3043 20.3043 20.4956 20.4956
21.5386 21.5386 21.8061 21.8061 22.4075 22.4075 23.7023 23.7023
24.2308 24.2308 25.0780 25.0780 26.4612 26.4612 27.1513 27.1513
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3124 PWs) bands (ev):
-70.5029 -70.5029 -70.4902 -70.4902 -70.4777 -70.4777 -37.6032 -37.6032
-37.5341 -37.5341 -37.4787 -37.4787 -27.4984 -27.4984 -24.7245 -24.7245
-24.5116 -24.5116 -23.8366 -23.8366 -23.7109 -23.7109 -23.6748 -23.6748
-23.2217 -23.2217 -6.3675 -6.3675 -5.3559 -5.3559 -5.2103 -5.2103
11.2337 11.2337 14.1719 14.1719 14.9621 14.9621 15.1919 15.1919
15.5113 15.5113 16.6275 16.6275 17.4007 17.4007 17.4994 17.4994
17.6132 17.6132 18.0245 18.0245 18.1256 18.1256 19.4217 19.4217
19.6989 19.6989 19.9375 19.9375 20.2055 20.2055 20.5599 20.5599
21.2703 21.2703 22.4386 22.4386 22.6655 22.6655 23.6265 23.6265
24.0689 24.0689 24.7276 24.7276 26.7168 26.7168 27.1910 27.1910
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3121 PWs) bands (ev):
-70.5028 -70.5028 -70.4861 -70.4861 -70.4819 -70.4819 -37.6172 -37.6172
-37.5280 -37.5280 -37.4792 -37.4792 -27.6056 -27.6056 -24.6593 -24.6593
-24.4822 -24.4822 -23.8644 -23.8644 -23.7028 -23.7028 -23.6573 -23.6573
-23.0869 -23.0869 -6.1706 -6.1706 -5.8973 -5.8973 -5.2912 -5.2912
11.2125 11.2125 14.6468 14.6468 15.1007 15.1007 15.3288 15.3288
16.2319 16.2319 16.6113 16.6113 17.0442 17.0442 17.1888 17.1888
17.8206 17.8206 18.3388 18.3388 18.9073 18.9073 19.2976 19.2976
19.5522 19.5522 20.0794 20.0794 20.3750 20.3750 20.6360 20.6360
21.4561 21.4561 21.9856 21.9856 22.4139 22.4139 22.8671 22.8671
24.2811 24.2811 25.2211 25.2211 25.4893 25.4893 26.6029 26.6029
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3124 PWs) bands (ev):
-70.4976 -70.4976 -70.4902 -70.4902 -70.4830 -70.4830 -37.6253 -37.6253
-37.5204 -37.5204 -37.4870 -37.4870 -27.6979 -27.6979 -24.6423 -24.6423
-24.4617 -24.4617 -23.8754 -23.8754 -23.7031 -23.7031 -23.6467 -23.6467
-22.9038 -22.9038 -6.4438 -6.4438 -6.0005 -6.0005 -5.3131 -5.3131
11.3283 11.3283 14.9846 14.9846 15.4071 15.4071 15.6244 15.6244
16.0209 16.0209 16.9916 16.9916 17.2275 17.2275 17.3136 17.3136
17.4928 17.4928 17.8158 17.8158 18.8967 18.8967 19.6422 19.6422
19.7954 19.7954 20.3095 20.3095 20.5611 20.5611 20.8554 20.8554
21.3179 21.3179 22.1186 22.1186 22.3665 22.3665 22.6092 22.6092
24.0874 24.0874 24.9115 24.9115 25.9617 25.9617 26.5427 26.5427
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3124 PWs) bands (ev):
-70.4903 -70.4903 -70.4902 -70.4902 -70.4902 -70.4902 -37.6352 -37.6352
-37.5129 -37.5129 -37.4931 -37.4931 -27.7850 -27.7850 -24.6239 -24.6239
-24.4347 -24.4347 -23.8896 -23.8896 -23.7033 -23.7033 -23.6336 -23.6336
-22.7320 -22.7320 -6.5623 -6.5623 -6.2592 -6.2592 -5.3349 -5.3349
11.3756 11.3756 15.4408 15.4408 15.7723 15.7723 15.9183 15.9183
16.3219 16.3219 16.8016 16.8016 17.0491 17.0491 17.3684 17.3684
17.4608 17.4608 17.7459 17.7459 18.4957 18.4957 19.6698 19.6698
20.4690 20.4690 20.5271 20.5271 20.9257 20.9257 20.9881 20.9881
21.6933 21.6933 21.7361 21.7361 22.2917 22.2917 22.5660 22.5660
23.5649 23.5649 25.6007 25.6007 25.7747 25.7747 25.9891 25.9891
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.6015 0.6015 0.0609 0.0609 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3109 PWs) bands (ev):
-70.4985 -70.4985 -70.4861 -70.4861 -70.4860 -70.4860 -37.6426 -37.6426
-37.5138 -37.5138 -37.4849 -37.4849 -27.7906 -27.7906 -24.5476 -24.5476
-24.4723 -24.4723 -23.9071 -23.9071 -23.6556 -23.6556 -23.6542 -23.6542
-22.7812 -22.7812 -6.3001 -6.3001 -5.9471 -5.9471 -5.9366 -5.9366
11.2533 11.2533 14.9977 14.9977 15.8471 15.8471 15.8658 15.8658
16.7172 16.7172 16.7243 16.7243 16.9756 16.9756 17.7331 17.7331
17.9232 17.9232 18.5066 18.5066 19.2916 19.2916 19.3062 19.3062
19.4314 19.4314 20.3377 20.3377 20.6162 20.6162 20.8612 20.8612
21.7698 21.7698 21.7853 21.7853 22.2720 22.2720 23.0832 23.0832
24.4259 24.4259 24.6713 24.6713 24.6763 24.6763 25.2373 25.2373
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0054 0.0054 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3136 PWs) bands (ev):
-70.4944 -70.4944 -70.4902 -70.4902 -70.4861 -70.4861 -37.6541 -37.6541
-37.5064 -37.5064 -37.4898 -37.4898 -27.8723 -27.8723 -24.5212 -24.5212
-24.4556 -24.4556 -23.9229 -23.9229 -23.6542 -23.6542 -23.6378 -23.6378
-22.6148 -22.6148 -6.5224 -6.5224 -6.0973 -6.0973 -5.9638 -5.9638
11.2687 11.2687 15.4467 15.4467 15.7712 15.7712 16.4036 16.4036
16.7129 16.7129 16.7978 16.7978 17.2949 17.2949 17.4849 17.4849
17.8587 17.8587 18.2930 18.2930 19.3347 19.3347 19.5577 19.5577
20.0391 20.0391 20.7027 20.7027 20.7817 20.7817 21.4021 21.4021
21.5881 21.5881 21.8696 21.8696 22.2095 22.2095 22.5591 22.5591
23.9624 23.9624 24.3057 24.3057 24.7688 24.7688 25.0921 25.0921
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3136 PWs) bands (ev):
-70.4903 -70.4903 -70.4902 -70.4902 -70.4902 -70.4902 -37.6668 -37.6668
-37.4987 -37.4987 -37.4934 -37.4934 -27.9498 -27.9498 -24.4913 -24.4913
-24.4387 -24.4387 -23.9404 -23.9404 -23.6447 -23.6447 -23.6254 -23.6254
-22.4570 -22.4570 -6.6374 -6.6374 -6.3046 -6.3046 -6.0420 -6.0420
11.2380 11.2380 15.7186 15.7186 16.1197 16.1197 16.4737 16.4737
16.8476 16.8476 17.1595 17.1595 17.3493 17.3493 17.5625 17.5625
17.7892 17.7892 18.1466 18.1466 19.5492 19.5492 19.6921 19.6921
20.6903 20.6903 20.8400 20.8400 21.2364 21.2364 21.5002 21.5002
21.5235 21.5235 21.9832 21.9832 22.1524 22.1524 22.6431 22.6431
23.2266 23.2266 24.1803 24.1803 24.3520 24.3520 25.4534 25.4534
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3112 PWs) bands (ev):
-70.4902 -70.4902 -70.4902 -70.4902 -70.4902 -70.4902 -37.6807 -37.6807
-37.4933 -37.4933 -37.4933 -37.4933 -28.0234 -28.0234 -24.4405 -24.4405
-24.4405 -24.4405 -23.9589 -23.9589 -23.6220 -23.6220 -23.6220 -23.6220
-22.3062 -22.3062 -6.7310 -6.7310 -6.3271 -6.3271 -6.3271 -6.3271
11.1735 11.1735 15.8311 15.8311 16.3518 16.3518 16.3518 16.3518
17.3445 17.3445 17.3445 17.3445 17.6976 17.6976 17.6976 17.6976
18.0554 18.0554 18.2353 18.2353 19.2543 19.2543 20.5900 20.5900
20.5900 20.5900 21.0786 21.0786 21.0786 21.0786 21.4935 21.4935
21.7871 21.7871 22.3441 22.3441 22.3441 22.3441 23.0068 23.0068
23.0068 23.0068 23.2055 23.2055 25.1080 25.1080 25.3128 25.3128
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 21.6989 ev
! total energy = -784.31103491 Ry
Harris-Foulkes estimate = -784.31103492 Ry
estimated scf accuracy < 4.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -242.45937051 Ry
hartree contribution = 162.92416022 Ry
xc contribution = -138.41904751 Ry
ewald contribution = -566.35668081 Ry
smearing contrib. (-TS) = -0.00009631 Ry
convergence has been achieved in 14 iterations
Writing output data file ScIr3C.save
init_run : 1.14s CPU 1.36s WALL ( 1 calls)
electrons : 48.40s CPU 50.55s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.85s CPU 0.92s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 41.12s CPU 43.00s WALL ( 14 calls)
sum_band : 6.14s CPU 6.23s WALL ( 14 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 15 calls)
v_h : 0.00s CPU 0.00s WALL ( 15 calls)
v_xc : 0.04s CPU 0.05s WALL ( 15 calls)
newd : 1.08s CPU 1.10s WALL ( 15 calls)
mix_rho : 0.03s CPU 0.04s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.09s WALL ( 580 calls)
cegterg : 40.01s CPU 40.78s WALL ( 280 calls)
Called by sum_band:
sum_band:bec : 1.31s CPU 1.28s WALL ( 280 calls)
addusdens : 0.59s CPU 0.60s WALL ( 14 calls)
Called by *egterg:
h_psi : 22.36s CPU 22.93s WALL ( 1303 calls)
s_psi : 1.48s CPU 1.50s WALL ( 1303 calls)
g_psi : 0.06s CPU 0.04s WALL ( 1003 calls)
cdiaghg : 13.66s CPU 13.49s WALL ( 1283 calls)
cegterg:over : 1.14s CPU 1.26s WALL ( 1003 calls)
cegterg:upda : 0.82s CPU 0.99s WALL ( 1003 calls)
cegterg:last : 0.30s CPU 0.35s WALL ( 280 calls)
cdiaghg:chol : 0.72s CPU 0.77s WALL ( 1283 calls)
cdiaghg:inve : 0.58s CPU 0.53s WALL ( 1283 calls)
cdiaghg:para : 1.02s CPU 0.96s WALL ( 2566 calls)
Called by h_psi:
h_psi:vloc : 18.86s CPU 19.49s WALL ( 1303 calls)
h_psi:vnl : 3.44s CPU 3.38s WALL ( 1303 calls)
add_vuspsi : 1.79s CPU 1.82s WALL ( 1303 calls)
General routines
calbec : 1.94s CPU 2.04s WALL ( 1583 calls)
fft : 0.17s CPU 0.16s WALL ( 449 calls)
ffts : 0.01s CPU 0.02s WALL ( 116 calls)
fftw : 21.16s CPU 21.55s WALL ( 283104 calls)
interpolate : 0.06s CPU 0.05s WALL ( 116 calls)
Parallel routines
fft_scatter : 8.05s CPU 8.34s WALL ( 283669 calls)
PWSCF : 52.75s CPU 56.79s WALL
This run was terminated on: 16:57:52 5Jan2017
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JOB DONE.
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