[Pw_forum] Structure shrinks in SCF output file

[Saurav Sarma]

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 <anandc88 at gmail.com> 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 <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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>
>
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