Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:48
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
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 97 75 20 4323 2905 420
Max 98 76 22 4328 2931 423
Sum 3505 2701 749 155691 105015 15155
bravais-lattice index = 14
lattice parameter (alat) = 10.2801 a.u.
unit-cell volume = 1086.4086 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 42.00
number of Kohn-Sham states= 50
kinetic-energy cutoff = 80.0000 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)= 10.280109 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 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 Cs read from file:
/users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF
MD5 check sum: b26d75608c6aa7e713949ad9f7a49707
Pseudo is Norm-conserving, Zval = 9.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 2414 points, 14 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
l(11) = 3
l(12) = 3
l(13) = 3
l(14) = 3
atomic species valence mass pseudopotential
Hg 12.00 200.59000 Hg( 1.00)
Cl 7.00 35.45300 Cl( 1.00)
Cs 9.00 132.90550 Cs( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000
Dense grid: 155691 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 105015 G-vectors FFT dimensions: ( 60, 60, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.57 Mb ( 744, 50)
NL pseudopotentials 1.12 Mb ( 372, 198)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.03 Mb ( 4328)
G-vector shells 0.01 Mb ( 780)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.27 Mb ( 744, 200)
Each subspace H/S matrix 0.04 Mb ( 50, 50)
Each <psi_i|beta_j> matrix 0.30 Mb ( 198, 2, 50)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Initial potential from superposition of free atoms
starting charge 41.96171, renormalised to 42.00000
Starting wfc are 52 randomized atomic wfcs
total cpu time spent up to now is 3.8 secs
per-process dynamical memory: 84.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.59E-04, avg # of iterations = 3.7
total cpu time spent up to now is 9.0 secs
total energy = -243.21698727 Ry
Harris-Foulkes estimate = -243.45836375 Ry
estimated scf accuracy < 0.31659793 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.54E-04, avg # of iterations = 3.4
total cpu time spent up to now is 12.0 secs
total energy = -243.30508297 Ry
Harris-Foulkes estimate = -243.39171913 Ry
estimated scf accuracy < 0.14916897 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.55E-04, avg # of iterations = 2.2
total cpu time spent up to now is 14.7 secs
total energy = -243.34377026 Ry
Harris-Foulkes estimate = -243.34421286 Ry
estimated scf accuracy < 0.00175785 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 4.19E-06, avg # of iterations = 11.3
total cpu time spent up to now is 19.6 secs
total energy = -243.34507404 Ry
Harris-Foulkes estimate = -243.34510972 Ry
estimated scf accuracy < 0.00013030 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.10E-07, avg # of iterations = 3.0
total cpu time spent up to now is 22.4 secs
total energy = -243.34511109 Ry
Harris-Foulkes estimate = -243.34510702 Ry
estimated scf accuracy < 0.00000966 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.30E-08, avg # of iterations = 3.4
total cpu time spent up to now is 25.3 secs
total energy = -243.34511435 Ry
Harris-Foulkes estimate = -243.34511383 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.66E-10, avg # of iterations = 4.1
total cpu time spent up to now is 28.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 13205 PWs) bands (ev):
-15.3115 -15.3115 -10.7546 -10.7546 -10.3460 -10.3460 -10.3460 -10.3460
-4.0686 -4.0686 -3.2105 -3.2105 -3.2105 -3.2105 -2.6448 -2.6448
-2.6448 -2.6448 -1.4736 -1.4736 -1.3193 -1.3193 -1.3193 -1.3193
-0.0402 -0.0402 0.2084 0.2084 0.2084 0.2084 1.7752 1.7752
1.7752 1.7752 1.8329 1.8329 1.8812 1.8812 2.0538 2.0538
2.0538 2.0538 2.4509 2.4509 8.3767 8.3767 8.7861 8.7861
8.7861 8.7861
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.2000 ( 13145 PWs) bands (ev):
-15.3093 -15.3093 -10.7184 -10.7184 -10.3566 -10.3566 -10.3449 -10.3449
-4.0637 -4.0637 -3.3159 -3.3159 -3.2154 -3.2154 -2.6343 -2.6343
-2.6286 -2.6286 -1.6693 -1.6693 -1.4906 -1.4906 -1.3221 -1.3221
0.0302 0.0302 0.2257 0.2257 0.2677 0.2677 1.5798 1.5798
1.7369 1.7369 1.7648 1.7648 1.8229 1.8229 1.9147 1.9147
2.0238 2.0238 3.5361 3.5361 8.7630 8.7630 9.0889 9.0890
9.1324 9.1324
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.4000 ( 13122 PWs) bands (ev):
-15.3056 -15.3056 -10.6551 -10.6551 -10.3769 -10.3769 -10.3431 -10.3431
-4.0571 -4.0571 -3.5178 -3.5178 -3.2231 -3.2231 -2.6187 -2.6187
-2.6023 -2.6023 -2.0189 -2.0189 -1.5171 -1.5171 -1.3251 -1.3251
0.1081 0.1081 0.2456 0.2456 0.3188 0.3188 1.3041 1.3041
1.6646 1.6646 1.7716 1.7716 1.8371 1.8371 1.8455 1.8455
1.9574 1.9574 5.1152 5.1152 9.3284 9.3284 9.6796 9.6797
10.2267 10.2296
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2000 0.2000 ( 13155 PWs) bands (ev):
-15.3072 -15.3072 -10.6802 -10.6802 -10.3608 -10.3608 -10.3497 -10.3497
-4.0623 -4.0623 -3.3613 -3.3613 -3.2744 -3.2744 -2.6400 -2.6400
-2.6125 -2.6125 -1.7271 -1.7271 -1.5923 -1.5923 -1.5125 -1.5125
-0.3686 -0.3686 0.1856 0.1856 0.9807 0.9807 1.4315 1.4315
1.6541 1.6541 1.7765 1.7765 1.8615 1.8615 1.9264 1.9264
2.1675 2.1675 4.0662 4.0662 9.1054 9.1054 9.3137 9.3137
9.4118 9.4118
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2000 0.4000 ( 13123 PWs) bands (ev):
-15.3039 -15.3039 -10.6120 -10.6120 -10.3792 -10.3792 -10.3506 -10.3506
-4.0602 -4.0602 -3.5361 -3.5361 -3.3022 -3.3022 -2.6348 -2.6348
-2.6005 -2.6005 -2.0392 -2.0392 -1.6662 -1.6662 -1.5455 -1.5455
-0.4810 -0.4810 0.2413 0.2413 1.2409 1.2409 1.3611 1.3611
1.6107 1.6107 1.7804 1.7804 1.8565 1.8565 1.9766 1.9766
2.1812 2.1812 5.3760 5.3760 9.5865 9.5865 9.8636 9.8636
10.2047 10.2048
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4000 0.4000 ( 13124 PWs) bands (ev):
-15.3010 -15.3010 -10.5293 -10.5293 -10.3861 -10.3861 -10.3708 -10.3708
-4.0649 -4.0649 -3.6080 -3.6080 -3.4272 -3.4272 -2.6601 -2.6601
-2.5934 -2.5934 -2.0939 -2.0939 -2.0589 -2.0589 -1.5976 -1.5976
-0.6301 -0.6301 0.3417 0.3417 1.2347 1.2347 1.6015 1.6015
1.6406 1.6406 1.7444 1.7444 1.7993 1.7993 2.1957 2.1957
2.8160 2.8160 6.2347 6.2347 9.3710 9.3710 10.0303 10.0303
10.1599 10.1599
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
0.9670 0.9670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.2000 0.2000 ( 13127 PWs) bands (ev):
-15.3053 -15.3053 -10.6411 -10.6411 -10.3614 -10.3614 -10.3563 -10.3563
-4.0659 -4.0659 -3.3690 -3.3690 -3.3650 -3.3650 -2.6571 -2.6571
-2.6013 -2.6013 -1.7414 -1.7414 -1.7247 -1.7247 -1.5381 -1.5381
-1.0555 -1.0555 0.9511 0.9511 1.1031 1.1031 1.3603 1.3603
1.6321 1.6321 1.6922 1.6922 1.9528 1.9528 2.0899 2.0899
2.1776 2.1776 4.4659 4.4659 9.2958 9.2958 9.5296 9.5296
9.5396 9.5396
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.2000 0.4000 ( 13129 PWs) bands (ev):
-15.3023 -15.3023 -10.5705 -10.5705 -10.3796 -10.3796 -10.3554 -10.3554
-4.0714 -4.0714 -3.5503 -3.5503 -3.3766 -3.3766 -2.6655 -2.6655
-2.6081 -2.6081 -2.0487 -2.0487 -1.7431 -1.7431 -1.5753 -1.5753
-1.2821 -1.2821 1.0935 1.0935 1.2951 1.2951 1.4670 1.4670
1.5754 1.5754 1.8484 1.8484 2.0207 2.0207 2.0748 2.0748
2.2271 2.2271 5.6058 5.6058 9.4382 9.4382 9.8772 9.8773
10.0011 10.0012
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.4000 0.4000 ( 13096 PWs) bands (ev):
-15.2997 -15.2997 -10.4914 -10.4914 -10.3838 -10.3838 -10.3697 -10.3697
-4.0888 -4.0888 -3.6142 -3.6142 -3.4908 -3.4908 -2.7003 -2.7003
-2.6448 -2.6448 -2.1014 -2.1014 -2.0376 -2.0376 -1.6169 -1.6169
-1.5295 -1.5295 1.3059 1.3059 1.4563 1.4563 1.5642 1.5642
1.6141 1.6141 1.9344 1.9344 2.0382 2.0382 2.2026 2.2026
2.8089 2.8089 6.3997 6.3997 8.9657 8.9657 9.4963 9.4963
9.7300 9.7300
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
0.9800 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000 0.4000 0.4000 ( 13118 PWs) bands (ev):
-15.2975 -15.2975 -10.4242 -10.4242 -10.3815 -10.3815 -10.3703 -10.3703
-4.1268 -4.1268 -3.6254 -3.6254 -3.6247 -3.6247 -2.7596 -2.7596
-2.7301 -2.7301 -2.2458 -2.2458 -2.0255 -2.0255 -2.0104 -2.0104
-1.6411 -1.6411 1.4465 1.4465 1.5239 1.5239 1.5690 1.5690
2.1316 2.1316 2.1811 2.1811 2.2345 2.2345 2.7702 2.7702
2.8044 2.8044 7.0045 7.0045 8.3742 8.3742 8.8883 8.8883
9.0676 9.0676
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 0.9988 0.9988
0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 2.8619 ev
! total energy = -243.34511458 Ry
Harris-Foulkes estimate = -243.34511457 Ry
estimated scf accuracy < 7.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -62.90119471 Ry
hartree contribution = 52.63062973 Ry
xc contribution = -70.77102684 Ry
ewald contribution = -162.30344650 Ry
smearing contrib. (-TS) = -0.00007626 Ry
convergence has been achieved in 7 iterations
Writing output data file CsHgCl3.save
init_run : 1.44s CPU 1.61s WALL ( 1 calls)
electrons : 23.40s CPU 24.87s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.59s CPU 0.62s WALL ( 1 calls)
potinit : 0.04s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 18.82s CPU 19.13s WALL ( 8 calls)
sum_band : 3.03s CPU 3.59s WALL ( 8 calls)
v_of_rho : 0.05s CPU 0.06s WALL ( 8 calls)
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.05s CPU 0.05s WALL ( 8 calls)
newd : 1.59s CPU 2.22s WALL ( 8 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.18s CPU 0.14s WALL ( 170 calls)
cegterg : 16.60s CPU 16.86s WALL ( 80 calls)
Called by sum_band:
sum_band:bec : 0.34s CPU 0.35s WALL ( 80 calls)
addusdens : 0.64s CPU 1.17s WALL ( 8 calls)
Called by *egterg:
h_psi : 11.50s CPU 11.66s WALL ( 461 calls)
s_psi : 0.76s CPU 0.74s WALL ( 461 calls)
g_psi : 0.02s CPU 0.04s WALL ( 371 calls)
cdiaghg : 2.51s CPU 2.57s WALL ( 441 calls)
cegterg:over : 0.69s CPU 0.72s WALL ( 371 calls)
cegterg:upda : 0.76s CPU 0.77s WALL ( 371 calls)
cegterg:last : 0.20s CPU 0.23s WALL ( 86 calls)
cdiaghg:chol : 0.13s CPU 0.16s WALL ( 441 calls)
cdiaghg:inve : 0.10s CPU 0.09s WALL ( 441 calls)
cdiaghg:para : 0.16s CPU 0.16s WALL ( 882 calls)
Called by h_psi:
h_psi:vloc : 9.64s CPU 9.75s WALL ( 461 calls)
h_psi:vnl : 1.83s CPU 1.86s WALL ( 461 calls)
add_vuspsi : 1.02s CPU 1.03s WALL ( 461 calls)
General routines
calbec : 1.05s CPU 1.07s WALL ( 541 calls)
fft : 0.14s CPU 0.17s WALL ( 242 calls)
ffts : 0.03s CPU 0.02s WALL ( 64 calls)
fftw : 10.58s CPU 10.65s WALL ( 56520 calls)
interpolate : 0.05s CPU 0.05s WALL ( 64 calls)
Parallel routines
fft_scatter : 4.00s CPU 3.85s WALL ( 56826 calls)
PWSCF : 27.85s CPU 31.17s WALL
This run was terminated on: 16:59:19 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=