[Pw_forum] Understanding the calculation

[meisam.a63 at gmail.com]

Dear Himani,

I think your doubt is coming from the point that you have opened your relaxation output with xcrysden. If you don't specify in it to take the intermediate coordinates it uploads the relaxed ones. You can also open the output using a text editor and find your optimized coordinates at end.

Best,

Meisam


> On 22 Feb 2017, at 07:46, 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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