[Pw_forum] Wrong Symmetry
Manu Hegde
mhegde at uwaterloo.ca
Tue May 31 20:23:33 CEST 2016
HI Paolo,
Thanks. Here is my input after changing crystal_sg and space_group.
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/user/espresso-5.3.0/ino/' ,
pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
prefix = 'inouc' ,
verbosity = 'high' ,
/
&SYSTEM
A = 10.117,
space_group = 206
nat = 3,
ntyp = 3,
ecutwfc = 30,
/
&ELECTRONS
conv_thr = 1.D-8,
/
ATOMIC_SPECIES
In1 114.81800 In.pbe-d-rrkjus.UPF
In2 114.81800 In.pbe-d-rrkjus.UPF
O1 15.99900 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal_sg
In1 0.250 0.250 0.250
In2 0.467 0.000 0.255
O1 0.391 0.154 0.382
K_POINTS automatic
2 2 2 0 0 0
My output is giving symmetry which is not making any sense to me. I have
just pasted here initial outpu also it is giving 52 atom unit cell actually
it is 92 atom unitcell.
Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31May2016 at 14:12:37
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
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 O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 615 615 173 19399 19399 2884
Max 616 616 174 19402 19402 2885
Sum 2463 2463 693 77605 77605 11537
bravais-lattice index = 3
lattice parameter (alat) = 19.1184 a.u.
unit-cell volume = 3493.9916 (a.u.)^3
number of atoms/cell = 52
number of atomic types = 3
number of electrons = 508.00
number of Kohn-Sham states= 254
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 19.118359 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 0.500000 0.500000 )
a(2) = ( -0.500000 0.500000 0.500000 )
a(3) = ( -0.500000 -0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 1.000000 )
b(2) = ( -1.000000 1.000000 0.000000 )
b(3) = ( 0.000000 -1.000000 1.000000 )
PseudoPot. # 1 for In read from file:
/home/user/espresso-5.3.0/pseudo/In.pbe-d-rrkjus.UPF
MD5 check sum: 88cb0eccc0f24ca5164aeec404ed1b28
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1241 points, 4 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 0
l(4) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for In read from file:
/home/user/espresso-5.3.0/pseudo/In.pbe-d-rrkjus.UPF
MD5 check sum: 88cb0eccc0f24ca5164aeec404ed1b28
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1241 points, 4 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 0
l(4) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for O read from file:
/home/user/espresso-5.3.0/pseudo/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
In1 13.00 114.81800 In( 1.00)
In2 13.00 114.81800 In( 1.00)
O1 6.00 15.99900 O ( 1.00)
24 Sym. Ops., with inversion, found (18 have fractional translation)
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) = ( 0 0 1 ) f =( 0.0000000 )
( 1 -1 1 ) ( 0.5000000 )
( 1 0 0 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 1 -1 ) f =( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 -1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( -1 1 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( 1 0 0 )
( 0 0 -1 )
( -1 1 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 120 deg rotation - cart. axis [-1,1,1]
cryst. s( 6) = ( -1 1 -1 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 1 0 0 ) ( 0.0000000 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 7 120 deg rotation - cart. axis [1,1,-1]
cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 )
( 1 -1 1 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 8 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 8) = ( 0 0 1 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 -1 0 ) ( -0.5000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 9 120 deg rotation - cart. axis [1,1,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 1 )
( 0 -1 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 10 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
( 1 0 0 ) ( 0.5000000 )
cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
isym = 11 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(11) = ( 0 0 1 ) f =( 0.0000000 )
( 0 1 0 ) ( -0.5000000 )
( -1 1 -1 ) ( 0.5000000 )
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
isym = 12 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(12) = ( -1 1 -1 ) f =( 0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 0 0 -1 ) f =( 0.0000000 )
( -1 1 -1 ) ( -0.5000000 )
( -1 0 0 ) ( 0.5000000 )
cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 -1 1 ) f =( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
( 0 1 0 ) ( 0.0000000 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 0 1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.0000000 )
( 1 -1 1 ) ( -0.5000000 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( -1 0 0 )
( 0 0 1 )
( 1 -1 1 )
cart. s(17) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 1 -1 1 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
cart. s(18) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 0 1 0 ) f =( 0.5000000 )
( -1 1 -1 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 0 -1 ) f =( 0.0000000 )
( 1 0 0 ) ( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
cart. s(20) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 21 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( -1 0 0 )
( -1 1 -1 )
( 0 1 0 )
cart. s(21) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
( -1 0 0 ) ( -0.5000000 )
cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 0 -1 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 1 -1 1 ) ( -0.5000000 )
cart. s(23) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 1 -1 1 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s(24) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
point group T_h (m-3)
there are 8 classes
the character table:
E 3C2 4C3 4C3' i 3s_h 4S6^5 4S6
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
E_g 1.00 1.00 -0.50 -0.50 1.00 1.00 -0.50 -0.50
E_g* 1.00 1.00 -0.50 -0.50 1.00 1.00 -0.50 -0.50
T_g 3.00 -1.00 0.00 0.00 3.00 -1.00 0.00 0.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
E_u 1.00 1.00 -0.50 -0.50 -1.00 -1.00 0.50 0.50
E_u* 1.00 1.00 -0.50 -0.50 -1.00 -1.00 0.50 0.50
T_u 3.00 -1.00 0.00 0.00 -3.00 1.00 0.00 0.00
imaginary part
A_g 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
E_g 0.00 0.00 0.87 -0.87 0.00 0.00 0.87 -0.87
E_g* 0.00 0.00 -0.87 0.87 0.00 0.00 -0.87 0.87
T_g 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
A_u 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
E_u 0.00 0.00 0.87 -0.87 0.00 0.00 -0.87 0.87
E_u* 0.00 0.00 -0.87 0.87 0.00 0.00 0.87 -0.87
T_u 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first
element:
E 1
identity
3C2 2 3 4
180 deg rotation - cart. axis [0,0,1]
4C3 9 12 10 11
120 deg rotation - cart. axis [1,1,1]
4C3' 5 7 8 6
120 deg rotation - cart. axis [-1,-1,-1]
i 13
inversion
3s_h 14 15 16
inv. 180 deg rotation - cart. axis [0,0,1]
4S6^5 21 24 22 23
inv. 120 deg rotation - cart. axis [1,1,1]
4S6 17 19 20 18
inv. 120 deg rotation - cart. axis [-1,-1,-1]
Cartesian axes
site n. atom positions (alat units)
1 In1 tau( 1) = ( 0.2500000 0.2500000 0.2500000
)
2 In1 tau( 2) = ( -0.2500000 -0.2500000 0.2500000
)
3 In1 tau( 3) = ( -0.2500000 0.2500000 0.7500000
)
4 In1 tau( 4) = ( -0.2500000 0.2500000 0.2500000
)
5 In2 tau( 5) = ( -0.0330000 0.5000000 0.7550000
)
6 In2 tau( 6) = ( -0.4670000 0.5000000 1.2550000
)
7 In2 tau( 7) = ( -0.4670000 0.5000000 1.2450000
)
8 In2 tau( 8) = ( -0.0330000 0.5000000 0.7450000
)
9 In2 tau( 9) = ( -0.2450000 -0.0330000 0.5000000
)
10 In2 tau( 10) = ( -0.2450000 0.0330000 1.0000000
)
11 In2 tau( 11) = ( -0.2550000 0.0330000 1.0000000
)
12 In2 tau( 12) = ( -0.2550000 -0.0330000 0.5000000
)
13 In2 tau( 13) = ( 0.0000000 0.2550000 0.4670000
)
14 In2 tau( 14) = ( -0.5000000 0.2550000 0.5330000
)
15 In2 tau( 15) = ( -0.5000000 0.2450000 0.5330000
)
16 In2 tau( 16) = ( 0.0000000 0.2450000 0.4670000
)
17 In2 tau( 17) = ( -0.4670000 0.0000000 0.7450000
)
18 In2 tau( 18) = ( -0.0330000 0.0000000 0.2450000
)
19 In2 tau( 19) = ( -0.0330000 -0.0000000 0.2550000
)
20 In2 tau( 20) = ( -0.4670000 0.0000000 0.7550000
)
21 In2 tau( 21) = ( -0.2550000 0.5330000 1.0000000
)
22 In2 tau( 22) = ( -0.2550000 0.4670000 0.5000000
)
23 In2 tau( 23) = ( -0.2450000 0.4670000 0.5000000
)
24 In2 tau( 24) = ( -0.2450000 0.5330000 1.0000000
)
25 In2 tau( 25) = ( -0.5000000 0.2450000 1.0330000
)
26 In2 tau( 26) = ( 0.0000000 0.2450000 0.9670000
)
27 In2 tau( 27) = ( 0.0000000 0.2550000 0.9670000
)
28 In2 tau( 28) = ( -0.5000000 0.2550000 1.0330000
)
29 O1 tau( 29) = ( -0.1090000 0.6540000 0.8820000
)
30 O1 tau( 30) = ( 0.1090000 0.8460000 0.8820000
)
31 O1 tau( 31) = ( 0.1090000 0.1540000 0.6180000
)
32 O1 tau( 32) = ( -0.1090000 0.3460000 0.6180000
)
33 O1 tau( 33) = ( -0.1180000 -0.1090000 0.6540000
)
34 O1 tau( 34) = ( -0.1180000 0.1090000 0.8460000
)
35 O1 tau( 35) = ( 0.1180000 0.6090000 0.6540000
)
36 O1 tau( 36) = ( 0.1180000 0.3910000 0.8460000
)
37 O1 tau( 37) = ( 0.1540000 0.3820000 0.3910000
)
38 O1 tau( 38) = ( 0.3460000 0.3820000 0.6090000
)
39 O1 tau( 39) = ( -0.3460000 0.1180000 0.6090000
)
40 O1 tau( 40) = ( -0.1540000 0.1180000 0.3910000
)
41 O1 tau( 41) = ( -0.3910000 -0.1540000 0.6180000
)
42 O1 tau( 42) = ( -0.6090000 -0.3460000 0.6180000
)
43 O1 tau( 43) = ( -0.6090000 0.3460000 0.8820000
)
44 O1 tau( 44) = ( -0.3910000 0.1540000 0.8820000
)
45 O1 tau( 45) = ( -0.3820000 0.6090000 0.8460000
)
46 O1 tau( 46) = ( -0.3820000 0.3910000 0.6540000
)
47 O1 tau( 47) = ( -0.6180000 -0.1090000 0.8460000
)
48 O1 tau( 48) = ( -0.6180000 0.1090000 0.6540000
)
49 O1 tau( 49) = ( -0.6540000 0.1180000 1.1090000
)
50 O1 tau( 50) = ( -0.8460000 0.1180000 0.8910000
)
51 O1 tau( 51) = ( -0.1540000 0.3820000 0.8910000
)
52 O1 tau( 52) = ( -0.3460000 0.3820000 1.1090000
)
Crystallographic axes
site n. atom positions (cryst. coord.)
1 In1 tau( 1) = ( 0.5000000 0.0000000 0.0000000 )
2 In1 tau( 2) = ( 0.0000000 0.0000000 0.5000000 )
3 In1 tau( 3) = ( 0.5000000 0.5000000 0.5000000 )
4 In1 tau( 4) = ( 0.0000000 0.5000000 0.0000000 )
5 In2 tau( 5) = ( 0.7220000 0.5330000 0.2550000 )
6 In2 tau( 6) = ( 0.7880000 0.9670000 0.7550000 )
7 In2 tau( 7) = ( 0.7780000 0.9670000 0.7450000 )
8 In2 tau( 8) = ( 0.7120000 0.5330000 0.2450000 )
9 In2 tau( 9) = ( 0.2550000 0.2120000 0.5330000 )
10 In2 tau( 10) = ( 0.7550000 0.2780000 0.9670000 )
11 In2 tau( 11) = ( 0.7450000 0.2880000 0.9670000 )
12 In2 tau( 12) = ( 0.2450000 0.2220000 0.5330000 )
13 In2 tau( 13) = ( 0.4670000 0.2550000 0.2120000 )
14 In2 tau( 14) = ( 0.0330000 0.7550000 0.2780000 )
15 In2 tau( 15) = ( 0.0330000 0.7450000 0.2880000 )
16 In2 tau( 16) = ( 0.4670000 0.2450000 0.2220000 )
17 In2 tau( 17) = ( 0.2780000 0.4670000 0.7450000 )
18 In2 tau( 18) = ( 0.2120000 0.0330000 0.2450000 )
19 In2 tau( 19) = ( 0.2220000 0.0330000 0.2550000 )
20 In2 tau( 20) = ( 0.2880000 0.4670000 0.7550000 )
21 In2 tau( 21) = ( 0.7450000 0.7880000 0.4670000 )
22 In2 tau( 22) = ( 0.2450000 0.7220000 0.0330000 )
23 In2 tau( 23) = ( 0.2550000 0.7120000 0.0330000 )
24 In2 tau( 24) = ( 0.7550000 0.7780000 0.4670000 )
25 In2 tau( 25) = ( 0.5330000 0.7450000 0.7880000 )
26 In2 tau( 26) = ( 0.9670000 0.2450000 0.7220000 )
27 In2 tau( 27) = ( 0.9670000 0.2550000 0.7120000 )
28 In2 tau( 28) = ( 0.5330000 0.7550000 0.7780000 )
29 O1 tau( 29) = ( 0.7730000 0.7630000 0.2280000 )
30 O1 tau( 30) = ( 0.9910000 0.7370000 0.0360000 )
31 O1 tau( 31) = ( 0.7270000 0.0450000 0.4640000 )
32 O1 tau( 32) = ( 0.5090000 0.4550000 0.2720000 )
33 O1 tau( 33) = ( 0.5360000 0.0090000 0.7630000 )
34 O1 tau( 34) = ( 0.7280000 0.2270000 0.7370000 )
35 O1 tau( 35) = ( 0.7720000 0.4910000 0.0450000 )
36 O1 tau( 36) = ( 0.9640000 0.2730000 0.4550000 )
37 O1 tau( 37) = ( 0.5450000 0.2280000 0.0090000 )
38 O1 tau( 38) = ( 0.9550000 0.0360000 0.2270000 )
39 O1 tau( 39) = ( 0.2630000 0.4640000 0.4910000 )
40 O1 tau( 40) = ( 0.2370000 0.2720000 0.2730000 )
41 O1 tau( 41) = ( 0.2270000 0.2370000 0.7720000 )
42 O1 tau( 42) = ( 0.0090000 0.2630000 0.9640000 )
43 O1 tau( 43) = ( 0.2730000 0.9550000 0.5360000 )
44 O1 tau( 44) = ( 0.4910000 0.5450000 0.7280000 )
45 O1 tau( 45) = ( 0.4640000 0.9910000 0.2370000 )
46 O1 tau( 46) = ( 0.2720000 0.7730000 0.2630000 )
47 O1 tau( 47) = ( 0.2280000 0.5090000 0.9550000 )
48 O1 tau( 48) = ( 0.0360000 0.7270000 0.5450000 )
49 O1 tau( 49) = ( 0.4550000 0.7720000 0.9910000 )
50 O1 tau( 50) = ( 0.0450000 0.9640000 0.7730000 )
51 O1 tau( 51) = ( 0.7370000 0.5360000 0.5090000 )
52 O1 tau( 52) = ( 0.7630000 0.7280000 0.7270000 )
number of k points= 3
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.5000000 -0.5000000), wk = 1.5000000
k( 3) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.5000000
k( 3) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
Dense grid: 77605 G-vectors FFT dimensions: ( 60, 60, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 9.42 Mb ( 2430, 254)
NL pseudopotentials 19.58 Mb ( 2430, 528)
Each V/rho on FFT grid 0.82 Mb ( 54000)
Each G-vector array 0.15 Mb ( 19399)
G-vector shells 0.00 Mb ( 512)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 37.67 Mb ( 2430, 1016)
Each subspace H/S matrix 15.75 Mb ( 1016, 1016)
Each <psi_i|beta_j> matrix 2.05 Mb ( 528, 254)
Arrays for rho mixing 6.59 Mb ( 54000, 8)
Check: negative/imaginary core charge= -0.000186 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.091075
starting charge 507.89583, renormalised to 508.00000
negative rho (up, down): 9.109E-02 0.000E+00
Starting wfc are 348 randomized atomic wfcs
total cpu time spent up to now is 59.0 secs
per-process dynamical memory: 106.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
negative rho (up, down): 1.289E-02 0.000E+00
total cpu time spent up to now is 309.1 secs
total energy = 14712.57058550 Ry
Harris-Foulkes estimate = 14016.90053951 Ry
estimated scf accuracy < 801.04936092 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
On Tue, May 31, 2016 at 2:09 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
> A positive total energy is a clear signal of an incorrect structure.
> Positive values for Kohn-Sham eigenvalues mean nothing
>
> Paolo
>
> On Tue, May 31, 2016 at 8:00 PM, Manu Hegde <mhegde at uwaterloo.ca> wrote:
> > Hi Dae,
> >
> > Corrected, it works well. Now I have a problem with SCF calculations.
> Now I
> > have a problem with total energy and it is showing positive values!!.
> What
> > is the reason for it?
> >
> > Regards,
> > Manu
> >
> > On Mon, May 30, 2016 at 10:19 PM, Dae Kwang Jun <jdaekwang at gmail.com>
> wrote:
> >>
> >> Dear Manu Hedge,
> >>
> >> I think that you are using Wyckoff positions. If you are using Wyckoff
> >> positions, I think you should use the space_group and change the crystal
> >> option in ATOMIC_POSITIONS to crystal_sg.
> >>
> >> Sincerely,
> >>
> >> Dae Kwang Jun
> >>
> >>
> >> On Tue, May 31, 2016 at 10:41 AM, Manu Hegde <mhegde at uwaterloo.ca>
> wrote:
> >>>
> >>> Hello QE Users,
> >>>
> >>> I am trying to calculate band structure of bixbite indium oxide., but
> it
> >>> is giving wrong symmetry operation, saying no symmetry found. Could
> anyone
> >>> help me to overcome from this problem?. Here is my input data,
> >>>
> >>> &CONTROL
> >>> calculation = 'scf' ,
> >>> restart_mode = 'from_scratch' ,
> >>> outdir = '/home/user/espresso-5.3.0/ino/' ,
> >>> pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
> >>> prefix = 'inouc' ,
> >>> verbosity = 'high' ,
> >>> /
> >>> &SYSTEM
> >>> ibrav = 3,
> >>> A = 10.117,
> >>> nat = 3,
> >>> ntyp = 3,
> >>> ecutwfc = 50,
> >>> /
> >>> &ELECTRONS
> >>> conv_thr = 1.D-6,
> >>> /
> >>>
> >>> ATOMIC_SPECIES
> >>> In1 114.81800 In.pbe-d-rrkjus.UPF
> >>> In2 114.81800 In.pbe-d-rrkjus.UPF
> >>> O1 15.99900 O.pbe-rrkjus.UPF
> >>> ATOMIC_POSITIONS crystal
> >>> In1 0.250 0.250 0.250
> >>> In2 0.467 0.000 0.255
> >>> O1 0.391 0.154 0.382
> >>> K_POINTS automatic
> >>> 6 6 6 0 0 0
> >>>
> >>> Thanks and Regards,
> >>>
> >>> Manu Hegde
> >>> University of Waterloo
> >>> Canada
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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