Dear All I perform 'vc-relax ' calculation of 8 atoms zinc blende structure at fixed lattice parameter. after calculation I get new positions and cell volume.
My question is that which lattice parameter should I use for the next calculations. Actual given in input of vc-relax or derive from the relaxed structure (from last volume) Muhammad Zafar PhD Scholar Department of Physics The Islamia University of Bahawalpur,Pakistan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130606/697a2e33/attachment.html
