On Wed, Feb 22, 2017 at 12:00 PM, <pw_forum-requ...@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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