This doesn't make sense. The code just reprinted on output the structure you provided in input.
On Wed, Mar 1, 2017 at 9:32 PM, Saurav Sarma <[email protected]> wrote: > Hi Sir, > > I mean if you check the bond distances, output file has smaller distances > compared to the input file. > > Thanks, > Saurav, > Ph.D researcher, JNCASR, > India > > > > With Regards, > > Saurav Chandra Sarma, > > > On Thu, Mar 2, 2017 at 1:58 AM, Anand Chandra <[email protected]> wrote: > >> Hi Saurav, (please mention affiliation/university etc next time) >> >> Your input and output structures look fine and they are identical (as >> expected) when I open with xcrysden. Maybe I missed your point? >> >> >> Regards, >> Anand Chandrasekaran >> Post-doctoral researcher, >> Department of Materials Science & Engineering, >> University of Connecticut, Storrs, Connecticut 06269, United States >> >> >> >> >> On Wed, Mar 1, 2017 at 2:29 PM, Saurav Sarma <[email protected]> >> wrote: >> >>> Dear All, >>> >>> I am a new user and finding difficulty in SCF calculation. As soon as I >>> perform SCF calculation in a slab with top vacuum, it gets shrinked in the >>> output file. I am guessing that it might be an error in the "units" but I >>> am unable to figure out. I am attaching the link of input and the ouptut >>> file: >>> >>> Input file: >>> https://drive.google.com/open?id=0B_v_v5XU6j2ZcGo3bkV3NUZQRzA >>> >>> Output file: >>> https://drive.google.com/open?id=0B_v_v5XU6j2ZT1dYRkRnc2s4M1E >>> >>> Thanks and Regards, >>> Saurav >>> >>> >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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