[Pw_forum] Structure shrinks in SCF output file

[Paolo Giannozzi]

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