[Pw_forum] Problem running calculation in version 5.0.1

[Bramha Pandey]

Have you set nosym=.true. in your &system input block. try it.

On Mon, Oct 22, 2012 at 10:55 AM, N H Joshi <
niharikaj at students.iiserpune.ac.in> wrote:

> Hello,
>
> Yes, the code stops with the error message...
>
> > &control
> >      calculation = 'relax'
> >      prefix='Ni',
> >     tprnfor = .true.
> >     pseudo_dir = '.',
> >      outdir='.'
> >     wf_collect=.true.
> >    /
> >   &system
> >      ibrav= 0,
> >      nat= 6, ntyp= 1,
> >      ecutwfc =35
> >      ecutrho =360,
> >      occupations='smearing',
> >      smearing='mv',
> >     degauss=0.01,
> >      nspin=2
>
nosym=.true.

> >      starting_magnetization(1)=1.0
> >     /
> >   &electrons
> >     conv_thr =  1.0d-8
> >     mixing_beta = 0.2
> >     mixing_mode='local-TF'
> > /
> > &IONS
> > /
> > ATOMIC_SPECIES
> >   Ni  58.6931 Ni.pbe-nd-rrkjus.UPF
> > ATOMIC_POSITIONS (angstrom)
> > Ni       0.000000000   0.000000000   0.000000000    0   0   0
> > Ni       2.779543930  -0.744776550   2.034767380    0   0   0
> > Ni       1.389771960  -0.372388280   4.069534750    0   0   0
> > Ni       0.000000000   0.000000000   6.045464932
> > Ni       2.779543930  -0.744776550   8.022097250
> > Ni       1.389771889  -0.372388192   9.991374018
> > K_POINTS {automatic}
> > 12 12 1 1 1 1
> > CELL_PARAMETERS {hexagonal}
> > 3.330000000   -3.330000000  0.00000000
> > 4.54886459   1.218864589  0.00000000
> > 0.0000000000    0.0000000000   44.0
> >
> >
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >       Error in routine multable (2):
> >        Not a group
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> --
> Niharika Joshi
> Project student,
> IISER,Pune
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>



-- 
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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