[Pw_forum] Different behavior in relax tasks (Marino Vetuschi Zuccolini)

Davide Ceresoli ceresoli at sissa.it
Thu Oct 11 16:46:42 CEST 2007


Marino Vetuschi Zuccolini wrote:
> Hi Cesar,
> 
>> Hi Marino,
>>
>> please, send your input file.
> 
Hi all,
    yesterday I run into the same problem. It's a bug in the variable cell 
routines (vsinit and vcmove). Try to put movable atoms first:

ATOMIC_POSITIONS  crystal
O    0.24410   0.24410   0.24410
Si   0.12500   0.12500   0.12500 0 0 0
Mg   0.50000   0.50000   0.50000 0 0 0

Best regards,
     Davide


-- 
+----------------------------------------------------------+
   Davide Ceresoli <ceresoli at sissa.it>
   Scuola Internazionale Superiore di Studi Avanzati (SISSA)
   via Beirut 2-4
   I-34014 Trieste, Italy
   Phone: +39-040-3787-448  Fax: +39-040-3787-528
   Mobile: +39-347-1001570
   Skype: dceresoli
   Homepage: http://people.sissa.it/~ceresoli
+----------------------------------------------------------+


More information about the Pw_forum mailing list