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 >
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