[Pw_forum] "Wrong atomic coordinates" message

[Sergey Levchenko]

Hi, Eyvaz,

I think I know what my mistake was. I specified atomic_positions card with
default option which is alat, but that is still in cartesian coordinates,
right? I wanted to specify in the basis of the lattice vectors. Do I have to
use option crystal?

Here is my input:

LiH
&CONTROL
  calculation = 'scf'
  restart_mode    =  'from_scratch'
  prefix      = 'lih'
  pseudo_dir  = '/workspace/lev/PWSCF/LiH'
  outdir      = '/workspace/lev/PWSCF/LiH'
  iprint      = 2
  verbosity   = 'high'
  tprnfor         =  .true.
/
&SYSTEM
  ibrav       = 0,
  celldm(1)   = 7.5557540587,
  nat         = 2,
  ntyp        = 2,
  ecutwfc     = 70.0,
  occupations = 'fixed',
  nosym = .true.
/
&ELECTRONS
  conv_thr    = 1.D-6,
  mixing_beta = 0.3D0,
/
ATOMIC_SPECIES
Li 1.0 li-3.ncpp
H 1.0 h.ncpp
ATOMIC_POSITIONS
Li 0.5 0.5 0.5
H 0.6 0.0 0.0
K_POINTS {automatic}
4 4 4 0 0 0
CELL_PARAMETERS
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

Thanks!

Sergey.

On 9/11/07, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
>
> Hi Sergey,
>
> It seems something wrong in your input file. Could you
> please post your input file?
> I can suggest that you specify only ireeducible atomic
> positions while all atomic positions have to be
> listed.
>
> Bests,
> Eyvaz.
>
> --- Sergey Levchenko <levuser at gmail.com> wrote:
>
> > Hi!
> >
> > I've encountered a peculiar problem. I want to run
> > PWSCF 3.2 for the
> > following atomic system:
> >
> > Li 0.5 0.5 0.5
> > H 0.5 0.0 0.0
> >
> > lattice vectors (fcc):
> >
> > 0.0 0.5 0.5
> > 0.5 0.0 0.5
> > 0.5 0.5 0.0
> >
> > alat=7.555754 bohr
> >
> > I specify ibrav = 0, and nosym true. But the program
> > crashes right at the
> > beginning with the message:
> >
> > from setup : error #              1
> > Wrong atomic coordinates
> >
> > I get the same message with ibrav=2.
> >
> > What could be the problem?
> >
> > Thank you.
> >
> > Sincerely,
> >
> > Sergey Levchenko,
> > University of Pennsylvania.
> > > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia, and
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com
>
>
>
>
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