[Pw_forum] Query about celldm(3)
gautam.sharma at students.iiserpune.ac.in
Fri Jul 28 09:26:41 CEST 2017
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)
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
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