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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121130/e1c80271/attachment.html
