Sorry about giving less informaton. Here is my input file for monoclinic
gallium oxide supercell. Gallium is in both Td and Oh coordinates and
Oxygen is in three asymmetric position.
&CONTROL
calculation = 'scf' ,
outdir = '/home/owner/' ,
pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,
prefix = 'galium' ,
/
&SYSTEM
ibrav = -12,
A = 12.23 ,
B = 3.040 ,
C = 5.807 ,
cosAB = 90 ,
cosAC = 103.7 ,
cosBC = 90 ,
nat = 30,
ntyp = 2,
ecutwfc = 50 ,
ecutrho = 200 ,
nosym = .true. ,
nosym_evc = .true. ,
noinv = .true. ,
no_t_rev = .true. ,
force_symmorphic = .true. ,
use_all_frac = .true. ,
nbnd = 200,
tot_charge = 0.000000,
exxdiv_treatment = 'gygi-baldereschi' ,
nr1 = 21 ,
nr2 = 17 ,
nr3 = 26 ,
nr1s = 13 ,
nr2s = 14 ,
nr3s = 11 ,
/
&ELECTRONS
/
ATOMIC_SPECIES
Ga 31.00000 Ga.pbe-mt_fhi.UPF
O 8.00000 O.pz-rrkjus.UPF
ATOMIC_POSITIONS angstrom
Ga 0.004060000 0.000000000 4.473605000 1 0 1
Ga 0.004060000 3.037100000 4.473605000 1 1 1
Ga 10.823951000 0.000000000 1.156404000 1 1 1
Ga 10.823951000 3.037100000 1.156404000 1 1 1
Ga 6.111060000 1.518550000 4.473605000 1 1 1
Ga 4.716951000 1.518550000 1.156404000 1 1 1
Ga 1.501940000 1.518550000 1.767823000 1 1 1
Ga 9.326071000 1.518550000 3.862186000 1 1 1
Ga 7.608939000 0.000000000 1.767823000 1 0 1
Ga 7.608939000 3.037100000 1.767823000 1 1 1
Ga 3.219071000 0.000000000 3.862186000 1 0 1
Ga 3.219071000 3.037100000 3.862186000 1 1 1
O 1.857021000 0.000000000 0.618175000 1 0 1
O 1.857021000 3.037100000 0.618175000 1 1 1
O 8.970989000 0.000000000 5.011834000 1 0 1
O 8.970989000 3.037100000 5.011834000 1 1 1
O 7.964021000 1.518550000 0.618175000 1 1 1
O 2.863989000 1.518550000 5.011834000 1 1 1
O 1.336097000 0.000000000 3.170821000 1 0 1
O 1.336097000 3.037100000 3.170821000 1 1 1
O 9.491913000 0.000000000 2.459188000 1 0 1
O 9.491913000 3.037100000 2.459188000 1 1 1
O 7.443097000 1.518550000 3.170821000 1 1 1
O 3.384914000 1.518550000 2.459188000 1 1 1
O 11.809499000 1.518550000 1.444660000 1 1 1
O -0.981488000 1.518550000 4.185349000 1 1 1
O 5.702499000 0.000000000 1.444660000 1 0 1
O 5.702499000 3.037100000 1.444660000 1 1 1
O 5.125512000 0.000000000 4.185349000 1 0 1
O 5.125512000 3.037100000 4.185349000 1 1 1
K_POINTS automatic
2 2 2 1 1 1
Here is my output error
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 12Dec2013 at 21:26:31
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.php
Serial version
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
Waiting for input...
Reading input from standard input
file Ga.pbe-mt_fhi.UPF: wavefunction(s) 4d 4f renormalized
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
Atomic positions and unit cell read from directory:
/home/owner/galium.save/
Nothing found: using input atomic positions and unit cell
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_sym_bl (1):
some problem with symmetries
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
On Sat, Dec 14, 2013 at 3:54 AM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:
> On Fri, 2013-12-13 at 12:10 -0500, Manu Hegde wrote:
> > Hello,
> >
> > I am just trying to run pw.x on PWgui, I am successfully inserted all
> > the parameters, but when I run the program it is saying ' Error in
> > routine set sym_bl (1): some problem with symmetries'. Can any one
> > please help me in fixing it.
>
> see here:
> http://qe-forge.org/pipermail/pw_forum/2013-February/101018.html
> and if this is not your case, go into the fortran code and figure
> out why the code finds more than 24 symmetry operations. Since you
> did not provide any of the needed info (an input file, code version,
> tests etc: you didn't read the posting guidelines, did you?) you
> do not deserve more help than this
>
> P.
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> 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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