[Pw_forum] Query about celldm(3)

[GAUTAM SHARMA]

*Take*
*CELL_PARAMETERS from final scf cycle.*


Regards,
Gautam Sharma


On Fri, Jul 28, 2017 at 12:56 PM, GAUTAM SHARMA <
gautam.sharma at students.iiserpune.ac.in> wrote:

> Find *CELL_PARAMETERS* in vc-relax.out , You will see *9 components*.
> (a1,a2,a3), (b1,b2,b3), (c1,c2,c3) and One *alat* value = something
> Use a =alat* Sqrt (a1^2 + a2^2 + a3^2)
> and b= alat* Sqrt (b1^2 + b2^2 + b3^2)
> c = alat* Sqrt (c1^2 + c2^2 + c3^2)
> where * means multiply and ^ means square.
> now divide c /a = celldm (3)
>
>
> Regards,
> Gautam Sharma
>
>
> On Fri, Jul 28, 2017 at 12:32 PM, Anindya Bose <anindya at iiita.ac.in>
> wrote:
>
>> Dear Sir,
>> Where can I find the updated celldm(3) value after the successful
>> vc-relax?I need to know the information about c/a ratio of a relaxed
>> structure.Please help.
>>
>> Thanks and regards,
>> Anindya Bose
>> Research Fellow,
>> IIIT Allahabad
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170728/7763a572/attachment.html>