[Pw_forum] "Wrong atomic coordinates" message

[Xunlei Ding]

Dear Eyvaz,

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".

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.
>>>>        
>>>>
>>_______________________________________________
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>>
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>>>>
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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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>>    
>>
>
>
>-------------------------------------------------------------------
>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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