[Pw_forum] Understanding the calculation

[shantanu agnihotri]

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 ।।"
>>
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>>
>
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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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