[Pw_forum] Understanding the calculation

[shantanu agnihotri]

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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