[Pw_forum] Structure shrinks in SCF output file

[Anand Chandra]

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 <sauravsarma.dbi at gmail.com>
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
>
>
>
>
>
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