[Pw_forum] Understanding the calculation

[Himani Mishra]

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
>>
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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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