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. > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
-- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
