[Pw_forum] "Wrong atomic coordinates" message

[Eyvaz Isaev]

Hi Ding,

--- Xunlei Ding <ding at sissa.it> wrote:
> Yes, I did the same test as you, and no error >like
"Wrong atomic  coordinates" was found. But >when I
used xcrysten to see the input file, it was >found
that the distance between H and Li is about >0.4A. I
am not sure whether some versions of >espresso will
think this too close distance as >"Wrong atomic
coordinates".

As on can see from the 4 lines provided below 
setup.f90 actually checks whether two atoms have the 
same coordinates. But what you suggested is not the
case.

##### from setup.f90 
  ! ... Test that atoms do not overlap
  !
  IF ( .NOT. ( lchk_tauxk( nat, tau, bg ) ) ) &
  CALL errore( 'setup', 'Wrong atomic coordinates ', 1
)

If atoms are not overlapped (i.e. have different
coordinates) then  lchk_tauxk is true.

Bests,
Eyvaz.

> 
> My suggestion to Sergey is:
> at first, check what Eyvaz has said , ie "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).".
> If no problem, then add "crystal" to the line
> "ATOMIC_POSITIONS" to see 
> what will happen.
> 
> Best regards,
> Ding
> 
> Eyvaz Isaev wrote:
> 
> >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.
> >>>>        
> >>>>
> >>_______________________________________________
> >>    
> >>
> >>>>Pw_forum mailing list
> >>>>Pw_forum at pwscf.org
> >>>>
> >>>>        
> >>>>
> >>http://www.democritos.it/mailman/listinfo/pw_forum
> >>    
> >>
> >>>
> >>>      
> 
=== message truncated ===


-------------------------------------------------------------------
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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