[Pw_forum] Understanding the calculation

shantanu agnihotri agnishan.iitk at gmail.com
Wed Feb 22 08:21:48 CET 2017


If you are running separate scripts then yes, you have to update atomic
positions and cell parameters in scf.in (take these from relax.out).

On Wed, Feb 22, 2017 at 12:45 PM, Himani Mishra <rse2016002 at iiita.ac.in>
wrote:

> Do we need to change the values in the scf input file or it will take the
> optimised values while doing scf calculations taking reference from the
> output directory?
>
> On 22-Feb-2017 12:24 PM, "shantanu agnihotri" <agnishan.iitk at gmail.com>
> wrote:
>
>> You can compare atomic positions and cell parameters in relax.out and
>> scf.in files.
>>
>> On Wed, Feb 22, 2017 at 12:16 PM, Himani Mishra <rse2016002 at iiita.ac.in>
>> wrote:
>>
>>> Dear sir,
>>>
>>> I am new here and having a doubt that after relaxation how I should
>>> ensure that in scf and further calculations my relaxed structure is being
>>> taken and not the structure I have taken initially?
>>>
>>> Regards,
>>> Himani MIshra
>>> Research Scholar
>>> IIIT Allahabad
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Shantanu Agnihotri
>> Graduate student
>> NANOLAB at IITK
>>
>> "ॐ असतो मा सद्गमय । तमसो मा ज्योतिर्गमय ।।
>> मृत्योर्मामृतं गमय । ॐ शान्ति शान्ति शान्ति ।।"
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
> _______________________________________________
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>



-- 
Shantanu Agnihotri
Graduate student
NANOLAB at IITK

"ॐ असतो मा सद्गमय । तमसो मा ज्योतिर्गमय ।।
मृत्योर्मामृतं गमय । ॐ शान्ति शान्ति शान्ति ।।"
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