[Pw_forum] Regarding unit cell volume value in pw.x output file for noncubic

[Bramha Pandey]

Dear All Developers and Users,
I was trying to obtained the total energy of 'LiInTe2' in chalcopyrites
structure with  bravais-lattice index= 7 and   lattice parameter (alat)
=      12.3500  a.u.I was choosing 'c'=24.0825 a.u. As theoretically i
calculated the volume of this system (v=sqrt3/2*a^2*c for hexagonal) which
is comes 3673.1231 a.u^3 (without taking the (sqrt3/2=0.866025)).

After runing the pw.x code, i got the  unit-cell volume  =    1836.5616
(a.u.)^3 for 8 atoms/cell which is just the half of the 3673.1231(without
taking consideration of the (sqrt3/2=0.866025)).

Dear All, here i am wondered why we are not taking the (sqrt3/2=0.866025)
term and sencond why we are choosing the half unit cell volume(just guess
of mine is that here i am using 8  atoms super cell(2 atoms for Li, 2 atoms
for In and 4 atoms for Te) but not sure.
Any type of help is appreciable in this regards.


-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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