[Pw_forum] error in volume calculation in ibrav=7

[Guido Fratesi]

Is it because ibrav=7 stands for body-centered tetragonal?
Regards,
Guido

Il 04/19/2012 03:30 PM, bramha pandey ha scritto:
> Dear all PW usres..
>
> I was dealing with the LIT(LiInTe2) system in chalcopyrite structure with
> &SYSTEM
>                         ibrav = 7,
>                     celldm(1) = 9.854,
>                     celldm(3) = 2,
>
> and i was obtaning the volume after pw.x run as 956.8364 (a.u.)^3 which
> is the simply celldm(1)^3=(9.854)^3.
> Here i wondered why i am not obtaning the volume as 2*(9.854)^3? Am i
> somewhere wrong in conceptual basis?
>
> Thanks in advanced .
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> GLA University, Mathura.
> INDIA.
>
>
>
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-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy