[Pw_forum] Getting error
Manu Hegde
mhegde at uwaterloo.ca
Sat Dec 14 17:13:21 CET 2013
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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131214/6e03bfe1/attachment.html>
More information about the users
mailing list