[Pw_forum] error in volume calculation in ibrav=7

bramha pandey pandey.bramha at gmail.com
Thu Apr 19 15:30:03 CEST 2012


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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