[Pw_forum] "Wrong atomic coordinates" message

[Eyvaz Isaev]

Hi Sergei,

--- Sergey Levchenko <levuser at gmail.com> wrote:
> 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?

No, the error is not related to specifing atomic
coordinates either in cartesian or wrt lattice
vectors. Of course, you will find incorrect symmetry
if you setup atomic positions improperly. This will
result in incorrect total energy.

Actually I used your input file, except
Pseudopotentials name, but did not observe any message
like you mentioned (more strictly, no message). So,
your input file looks correct. Check your own file in
your computer whether it contains any extra symbol at
the end of a line (usually ^M due to DOS, Windows).
Use "vi" editor for this purpose. 
It might also be you need an extra blank at the
beginning of these lines.

Bests,
Eyvaz.
> 
> 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.
> > > >
> _______________________________________________
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> > > 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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-------------------------------------------------------------------
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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