[Pw_forum] Pw_forum Digest, Vol 115, Issue 22

[Muthu V]

On Wed, Feb 22, 2017 at 12:00 PM, <pw_forum-request at pwscf.org> wrote:

> Subject: Re: [Pw_forum] Understanding the calculation


​Hi
Yes you have update the optimized atomic coordinates and cell parameters in
scf.in. here you can do it as follows
open output file of relaxation process in any text editor then go to the
line
Final Coordinates  Begins:
under this heading you can see the optimized atomic coordinates. then look
for celldim() at last scf calculation which will be printed  after above
line. this will give you optimized cell parameters.

or just open output file of relaxation process in xcrysden and save final
coordinate in xsf format. open this xsf file in text editor then you can
see all optimized data one by one.

still if you sense difficulties then open above xsf file in vesta software.
then use file->export data option. in popup window you can different format
in plenty of options. in this select vasp format then save it.
you can get all details in file too.


regards,

*Muthu Vallinayagam*
*JRF,*
*IGCAR, Tamil nadu*
*India*
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