Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57:27
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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 40 39 11 1158 1123 177
Max 41 40 12 1163 1142 180
Sum 1457 1433 421 41755 40747 6451
bravais-lattice index = 14
lattice parameter (alat) = 7.5022 a.u.
unit-cell volume = 422.2484 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 44.00
number of Kohn-Sham states= 52
kinetic-energy cutoff = 80.0000 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)= 7.502212 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 Pb read from file:
/users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 75f9fe62f948a5acf869e43db2c29526
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1281 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 Ti read from file:
/users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF
MD5 check sum: 490816c065db03488b8f3a1c39de4952
Pseudo is Norm-conserving, Zval = 12.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 600 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
atomic species valence mass pseudopotential
O 6.00 15.99940 O( 1.00)
Pb 14.00 207.20000 Pb( 1.00)
Ti 12.00 47.86700 Ti( 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: 41755 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 40747 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.24 Mb ( 304, 52)
NL pseudopotentials 0.26 Mb ( 152, 110)
Each V/rho on FFT grid 0.06 Mb ( 4050)
Each G-vector array 0.01 Mb ( 1160)
G-vector shells 0.00 Mb ( 295)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.96 Mb ( 304, 208)
Each subspace H/S matrix 0.04 Mb ( 52, 52)
Each <psi_i|beta_j> matrix 0.17 Mb ( 110, 2, 52)
Arrays for rho mixing 0.49 Mb ( 4050, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 43.88703, renormalised to 44.00000
Starting wfc are 42 randomized atomic wfcs + 10 random wfc
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 29.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.8
total cpu time spent up to now is 6.5 secs
total energy = -346.80925380 Ry
Harris-Foulkes estimate = -348.55176092 Ry
estimated scf accuracy < 2.18384033 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.96E-03, avg # of iterations = 5.5
total cpu time spent up to now is 10.4 secs
total energy = -343.76796608 Ry
Harris-Foulkes estimate = -350.78176190 Ry
estimated scf accuracy < 29.26686686 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.96E-03, avg # of iterations = 4.9
total cpu time spent up to now is 13.7 secs
total energy = -348.02886386 Ry
Harris-Foulkes estimate = -348.23440651 Ry
estimated scf accuracy < 0.61058520 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.39E-03, avg # of iterations = 2.5
total cpu time spent up to now is 15.7 secs
total energy = -347.97087245 Ry
Harris-Foulkes estimate = -348.06618910 Ry
estimated scf accuracy < 0.30042950 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.83E-04, avg # of iterations = 5.5
total cpu time spent up to now is 18.3 secs
total energy = -347.99060704 Ry
Harris-Foulkes estimate = -348.00777693 Ry
estimated scf accuracy < 0.06599692 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-04, avg # of iterations = 5.7
total cpu time spent up to now is 21.1 secs
total energy = -348.01445126 Ry
Harris-Foulkes estimate = -348.01466861 Ry
estimated scf accuracy < 0.00117886 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-06, avg # of iterations = 5.3
total cpu time spent up to now is 24.3 secs
total energy = -348.01514025 Ry
Harris-Foulkes estimate = -348.01517552 Ry
estimated scf accuracy < 0.00035348 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.03E-07, avg # of iterations = 4.0
total cpu time spent up to now is 26.6 secs
total energy = -348.01514867 Ry
Harris-Foulkes estimate = -348.01522569 Ry
estimated scf accuracy < 0.00027048 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.15E-07, avg # of iterations = 1.1
total cpu time spent up to now is 28.3 secs
total energy = -348.01514975 Ry
Harris-Foulkes estimate = -348.01516306 Ry
estimated scf accuracy < 0.00006498 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-07, avg # of iterations = 4.7
total cpu time spent up to now is 30.9 secs
total energy = -348.01516395 Ry
Harris-Foulkes estimate = -348.01516670 Ry
estimated scf accuracy < 0.00001029 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.34E-08, avg # of iterations = 2.2
total cpu time spent up to now is 32.9 secs
total energy = -348.01516422 Ry
Harris-Foulkes estimate = -348.01516486 Ry
estimated scf accuracy < 0.00000237 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.39E-09, avg # of iterations = 4.4
total cpu time spent up to now is 35.5 secs
total energy = -348.01516503 Ry
Harris-Foulkes estimate = -348.01516511 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-10, avg # of iterations = 5.0
total cpu time spent up to now is 38.4 secs
total energy = -348.01516508 Ry
Harris-Foulkes estimate = -348.01516510 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-10, avg # of iterations = 1.1
total cpu time spent up to now is 40.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5137 PWs) bands (ev):
-46.3004 -46.3004 -22.9624 -22.9624 -22.3071 -22.3071 -22.3071 -22.3071
-7.2534 -7.2534 -6.5789 -6.5789 -6.5789 -6.5789 -5.9243 -5.9243
-5.9243 -5.9243 -3.8267 -3.8267 -3.7977 -3.7977 -3.7977 -3.7977
4.7309 4.7309 6.6464 6.6464 6.8772 6.8772 6.8772 6.8772
9.1731 9.1731 9.1731 9.1731 9.1894 9.1894 9.5482 9.5482
9.6715 9.6715 9.6715 9.6715 12.2741 12.2741 12.2741 12.2741
12.3093 12.3093 14.3862 14.3862
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 5117 PWs) bands (ev):
-46.3001 -46.3001 -22.9665 -22.9665 -22.3169 -22.3169 -22.3066 -22.3066
-7.1347 -7.1347 -6.5580 -6.5580 -6.5473 -6.5473 -5.9407 -5.9407
-5.9073 -5.9073 -3.8360 -3.8360 -3.8209 -3.8209 -3.7948 -3.7948
4.2762 4.2762 6.8068 6.8068 6.9822 6.9822 7.0781 7.0781
8.8960 8.8960 8.9161 8.9161 9.1186 9.1186 9.2685 9.2685
9.5427 9.5427 9.6030 9.6030 12.2875 12.2875 12.7446 12.7446
12.7692 12.7692 14.3872 14.3872
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 5106 PWs) bands (ev):
-46.2995 -46.2995 -22.9752 -22.9752 -22.3358 -22.3358 -22.3055 -22.3055
-6.8833 -6.8833 -6.5203 -6.5203 -6.4763 -6.4763 -5.9803 -5.9803
-5.8727 -5.8727 -3.8775 -3.8775 -3.8453 -3.8453 -3.7891 -3.7891
3.6973 3.6973 6.5150 6.5150 7.1361 7.1361 7.2647 7.2647
8.2739 8.2739 8.3115 8.3115 9.0033 9.0033 9.5870 9.5870
9.6429 9.6429 9.8467 9.8467 12.2922 12.2922 13.5311 13.5311
13.5565 13.5565 13.9938 13.9938
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 5078 PWs) bands (ev):
-46.2993 -46.2993 -22.9798 -22.9798 -22.3450 -22.3450 -22.3049 -22.3049
-6.7483 -6.7483 -6.5037 -6.5037 -6.4352 -6.4352 -6.0055 -6.0055
-5.8567 -5.8567 -3.9032 -3.9032 -3.8528 -3.8528 -3.7864 -3.7864
3.4920 3.4920 6.0623 6.0623 7.4367 7.4367 7.5720 7.5720
7.8445 7.8445 7.8730 7.8730 8.9482 8.9482 9.6454 9.6454
9.6833 9.6833 10.6014 10.6014 12.2945 12.2945 12.9840 12.9840
13.8893 13.8893 13.9143 13.9143
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 5093 PWs) bands (ev):
-46.2998 -46.2998 -22.9706 -22.9706 -22.3216 -22.3216 -22.3111 -22.3111
-7.0244 -7.0244 -6.5535 -6.5535 -6.5051 -6.5051 -5.9601 -5.9601
-5.8752 -5.8752 -3.8506 -3.8506 -3.8230 -3.8230 -3.7944 -3.7944
3.9852 3.9852 6.7729 6.7729 7.0303 7.0303 7.2982 7.2982
8.4192 8.4192 8.7997 8.7997 8.8577 8.8577 9.3347 9.3347
9.3564 9.3564 9.6289 9.6289 12.7277 12.7277 12.7905 12.7905
13.0833 13.0833 14.7240 14.7240
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.3333 ( 5087 PWs) bands (ev):
-46.2993 -46.2993 -22.9791 -22.9791 -22.3388 -22.3388 -22.3118 -22.3118
-6.8167 -6.8167 -6.4993 -6.4993 -6.4433 -6.4433 -5.9717 -5.9717
-5.8361 -5.8361 -3.8753 -3.8753 -3.8390 -3.8390 -3.7862 -3.7862
3.5329 3.5329 6.4962 6.4962 7.1189 7.1189 7.3193 7.3193
7.8719 7.8719 8.3119 8.3119 8.7746 8.7746 9.2862 9.2862
9.3874 9.3874 10.0178 10.0178 12.7643 12.7643 13.5480 13.5480
13.7264 13.7264 14.0794 14.0794
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 5090 PWs) bands (ev):
-46.2990 -46.2990 -22.9835 -22.9835 -22.3478 -22.3478 -22.3114 -22.3114
-6.7338 -6.7338 -6.4563 -6.4563 -6.4001 -6.4001 -5.9735 -5.9735
-5.8212 -5.8212 -3.8884 -3.8884 -3.8464 -3.8464 -3.7822 -3.7822
3.3547 3.3547 6.0754 6.0754 7.3718 7.3718 7.4280 7.4280
7.6402 7.6402 7.8826 7.8826 8.9466 8.9466 9.3202 9.3202
9.3487 9.3487 10.2888 10.2888 12.7686 12.7686 13.5153 13.5153
13.9057 13.9057 14.0478 14.0478
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 5125 PWs) bands (ev):
-46.2987 -46.2987 -22.9872 -22.9872 -22.3500 -22.3500 -22.3186 -22.3186
-6.7694 -6.7694 -6.4509 -6.4509 -6.2897 -6.2897 -5.9157 -5.9157
-5.7952 -5.7952 -3.8777 -3.8777 -3.8422 -3.8422 -3.7577 -3.7577
3.2302 3.2302 6.5025 6.5025 6.5262 6.5262 7.5582 7.5582
7.6991 7.6991 7.9528 7.9528 8.2510 8.2510 8.8582 8.8582
9.7544 9.7544 9.8915 9.8915 13.5267 13.5267 13.5844 13.5844
14.0798 14.0798 14.2234 14.2234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 5134 PWs) bands (ev):
-46.2984 -46.2984 -22.9914 -22.9914 -22.3574 -22.3574 -22.3198 -22.3198
-6.7716 -6.7716 -6.4390 -6.4390 -6.1673 -6.1673 -5.8750 -5.8750
-5.7868 -5.7868 -3.8822 -3.8822 -3.8461 -3.8461 -3.7380 -3.7380
3.0925 3.0925 6.0823 6.0823 6.5623 6.5623 7.4513 7.4513
7.8828 7.8828 7.9579 7.9579 8.0043 8.0043 8.7822 8.7822
9.4921 9.4921 10.0733 10.0733 13.5594 13.5594 13.9162 13.9162
14.1386 14.1386 14.3845 14.3845
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 5112 PWs) bands (ev):
-46.2981 -46.2981 -22.9955 -22.9955 -22.3640 -22.3640 -22.3220 -22.3220
-6.7990 -6.7990 -6.4344 -6.4344 -6.0247 -6.0247 -5.8057 -5.8057
-5.7940 -5.7940 -3.8852 -3.8852 -3.8503 -3.8503 -3.7057 -3.7057
2.9676 2.9676 5.9654 5.9654 6.2802 6.2802 7.5002 7.5002
7.7279 7.7279 8.0220 8.0220 8.0427 8.0427 8.5219 8.5219
9.1039 9.1039 10.2998 10.2998 13.9116 13.9116 13.9304 13.9304
14.2199 14.2199 14.5721 14.5721
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 5088 PWs) bands (ev):
-46.2995 -46.2995 -22.9746 -22.9746 -22.3211 -22.3211 -22.3208 -22.3208
-6.9194 -6.9194 -6.5652 -6.5652 -6.4532 -6.4532 -5.9804 -5.9804
-5.8344 -5.8344 -3.8491 -3.8491 -3.8410 -3.8410 -3.7792 -3.7792
3.8120 3.8120 6.7209 6.7209 6.8553 6.8553 7.4539 7.4539
8.1612 8.1612 8.2046 8.2046 9.2343 9.2343 9.2979 9.2979
9.4023 9.4023 9.4283 9.4283 13.0502 13.0502 13.0649 13.0649
13.0757 13.0757 14.7371 14.7371
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 5105 PWs) bands (ev):
-46.2990 -46.2990 -22.9829 -22.9829 -22.3401 -22.3401 -22.3198 -22.3198
-6.7431 -6.7431 -6.5415 -6.5415 -6.3609 -6.3609 -5.9788 -5.9788
-5.7841 -5.7841 -3.8649 -3.8649 -3.8354 -3.8354 -3.7710 -3.7710
3.4857 3.4857 6.4931 6.4931 6.7406 6.7406 7.1063 7.1063
7.7272 7.7272 8.0709 8.0709 8.7697 8.7697 9.4090 9.4090
9.5292 9.5292 9.7833 9.7833 12.9301 12.9301 13.6049 13.6049
13.6790 13.6790 14.2474 14.2474
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 5108 PWs) bands (ev):
-46.2987 -46.2987 -22.9872 -22.9872 -22.3494 -22.3494 -22.3192 -22.3192
-6.6892 -6.6892 -6.5153 -6.5153 -6.2955 -6.2955 -5.9608 -5.9608
-5.7688 -5.7688 -3.8716 -3.8716 -3.8278 -3.8278 -3.7727 -3.7727
3.3408 3.3408 6.0836 6.0836 6.6939 6.6939 7.1510 7.1510
7.5916 7.5916 8.2605 8.2605 8.4399 8.4399 9.4596 9.4596
9.5332 9.5332 9.8956 9.8956 12.8230 12.8230 13.8365 13.8365
13.9982 13.9982 14.2117 14.2117
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 5103 PWs) bands (ev):
-46.2984 -46.2984 -22.9908 -22.9908 -22.3494 -22.3494 -22.3286 -22.3286
-6.6997 -6.6997 -6.5247 -6.5247 -6.1999 -6.1999 -5.9324 -5.9324
-5.7207 -5.7207 -3.8537 -3.8537 -3.8150 -3.8150 -3.7423 -3.7423
3.3500 3.3500 6.4104 6.4104 6.5074 6.5074 6.5842 6.5842
7.0715 7.0715 7.7640 7.7640 8.9676 8.9676 9.1994 9.1994
9.4585 9.4585 9.9014 9.9014 13.2868 13.2868 13.6191 13.6191
13.9426 13.9426 14.6257 14.6257
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 5100 PWs) bands (ev):
-46.2981 -46.2981 -22.9950 -22.9950 -22.3570 -22.3570 -22.3297 -22.3297
-6.7096 -6.7096 -6.5088 -6.5088 -6.1079 -6.1079 -5.8708 -5.8708
-5.7067 -5.7067 -3.8503 -3.8503 -3.8015 -3.8015 -3.7281 -3.7281
3.2680 3.2680 6.0798 6.0798 6.4023 6.4023 6.5122 6.5122
6.9489 6.9489 7.8072 7.8072 8.6915 8.6915 9.1892 9.1892
9.3044 9.3044 10.0535 10.0535 13.3979 13.3979 13.8211 13.8211
14.1617 14.1617 14.8139 14.8139
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 5116 PWs) bands (ev):
-46.2979 -46.2979 -22.9990 -22.9990 -22.3634 -22.3634 -22.3321 -22.3321
-6.7388 -6.7388 -6.4999 -6.4999 -6.0219 -6.0219 -5.7536 -5.7536
-5.7182 -5.7182 -3.8390 -3.8390 -3.7985 -3.7985 -3.6950 -3.6950
3.2096 3.2096 5.9539 5.9539 6.2842 6.2842 6.4375 6.4375
6.6202 6.6202 7.8074 7.8074 8.3225 8.3225 9.1343 9.1343
9.1755 9.1755 10.2902 10.2902 13.6951 13.6951 13.8846 13.8846
14.3101 14.3101 15.0081 15.0081
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 5082 PWs) bands (ev):
-46.2979 -46.2979 -22.9985 -22.9985 -22.3482 -22.3482 -22.3480 -22.3480
-6.6205 -6.6205 -6.6063 -6.6063 -6.0637 -6.0637 -5.8538 -5.8538
-5.6316 -5.6316 -3.7955 -3.7955 -3.7759 -3.7759 -3.7019 -3.7019
3.5879 3.5879 5.8722 5.8722 6.0508 6.0508 6.4165 6.4165
6.7477 6.7477 6.7606 6.7606 8.1597 8.1597 9.8142 9.8142
9.8380 9.8380 9.9678 9.9678 13.3449 13.3449 13.8838 13.8838
13.9485 13.9485 15.1719 15.1719
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 5068 PWs) bands (ev):
-46.2976 -46.2976 -23.0025 -23.0025 -22.3576 -22.3576 -22.3475 -22.3475
-6.6463 -6.6463 -6.5962 -6.5962 -6.0161 -6.0161 -5.7497 -5.7497
-5.6087 -5.6087 -3.7788 -3.7788 -3.7398 -3.7398 -3.6837 -3.6837
3.6902 3.6902 5.6707 5.6707 5.9419 5.9419 6.0425 6.0425
6.6406 6.6406 6.7277 6.7277 7.5398 7.5398 9.8888 9.8888
9.9294 9.9294 10.0915 10.0915 13.5955 13.5955 13.9321 13.9321
14.1636 14.1636 15.4497 15.4497
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 5092 PWs) bands (ev):
-46.2973 -46.2973 -23.0064 -23.0064 -22.3621 -22.3621 -22.3519 -22.3519
-6.6635 -6.6635 -6.6031 -6.6031 -5.9792 -5.9792 -5.6254 -5.6254
-5.5934 -5.5934 -3.7455 -3.7455 -3.7187 -3.7187 -3.6466 -3.6466
3.9354 3.9354 5.5354 5.5354 5.7349 5.7349 5.8874 5.8874
6.2923 6.2923 6.6836 6.6836 6.7396 6.7396 10.0131 10.0131
10.0175 10.0175 10.2712 10.2712 13.8190 13.8190 14.0743 14.0743
14.2630 14.2630 15.7312 15.7312
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 5040 PWs) bands (ev):
-46.2970 -46.2970 -23.0103 -23.0103 -22.3615 -22.3615 -22.3615 -22.3615
-6.6465 -6.6465 -6.6465 -6.6465 -5.9512 -5.9512 -5.5387 -5.5387
-5.5387 -5.5387 -3.6981 -3.6981 -3.6981 -3.6981 -3.6008 -3.6008
4.9865 4.9865 5.1212 5.1212 5.4143 5.4143 5.4143 5.4143
5.7513 5.7513 6.2964 6.2964 6.2964 6.2964 10.2488 10.2488
10.2675 10.2675 10.2675 10.2675 14.0092 14.0092 14.2835 14.2835
14.2835 14.2835 16.0555 16.0555
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 11.2069 ev
! total energy = -348.01516508 Ry
Harris-Foulkes estimate = -348.01516508 Ry
estimated scf accuracy < 4.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.51621516 Ry
hartree contribution = 69.23607580 Ry
xc contribution = -68.95797808 Ry
ewald contribution = -266.77704764 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 14 iterations
Writing output data file TiPbO3.save
init_run : 0.76s CPU 0.83s WALL ( 1 calls)
electrons : 37.24s CPU 37.87s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.59s CPU 0.62s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 32.43s CPU 32.95s WALL ( 14 calls)
sum_band : 4.22s CPU 4.30s 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 : 0.05s CPU 0.04s WALL ( 15 calls)
newd : 0.50s CPU 0.50s WALL ( 15 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.08s WALL ( 580 calls)
cegterg : 31.40s CPU 31.78s WALL ( 280 calls)
Called by sum_band:
sum_band:bec : 0.40s CPU 0.37s WALL ( 280 calls)
addusdens : 0.22s CPU 0.23s WALL ( 14 calls)
Called by *egterg:
h_psi : 19.48s CPU 19.95s WALL ( 1477 calls)
s_psi : 0.66s CPU 0.61s WALL ( 1477 calls)
g_psi : 0.05s CPU 0.05s WALL ( 1177 calls)
cdiaghg : 8.56s CPU 8.49s WALL ( 1457 calls)
cegterg:over : 0.97s CPU 0.98s WALL ( 1177 calls)
cegterg:upda : 1.00s CPU 0.99s WALL ( 1177 calls)
cegterg:last : 0.31s CPU 0.33s WALL ( 302 calls)
cdiaghg:chol : 0.46s CPU 0.49s WALL ( 1457 calls)
cdiaghg:inve : 0.29s CPU 0.31s WALL ( 1457 calls)
cdiaghg:para : 0.52s CPU 0.50s WALL ( 2914 calls)
Called by h_psi:
h_psi:vloc : 17.49s CPU 17.94s WALL ( 1477 calls)
h_psi:vnl : 1.94s CPU 1.94s WALL ( 1477 calls)
add_vuspsi : 0.85s CPU 0.92s WALL ( 1477 calls)
General routines
calbec : 1.38s CPU 1.29s WALL ( 1757 calls)
fft : 0.10s CPU 0.10s WALL ( 449 calls)
ffts : 0.02s CPU 0.03s WALL ( 116 calls)
fftw : 19.57s CPU 20.07s WALL ( 192444 calls)
interpolate : 0.05s CPU 0.05s WALL ( 116 calls)
Parallel routines
fft_scatter : 6.56s CPU 6.91s WALL ( 193009 calls)
PWSCF : 40.29s CPU 41.78s WALL
This run was terminated on: 20:58: 9 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=