1. What do you mean by "fixed lattice parameter" with vc-relax? 2. If you use initial lattice parameter, what was the purpose of your vc-relax calculation?
Chan-Woo ++++++++++++++++ Chan-Woo Lee, Ph.D. Department of Chemistry University of Pennsylvania 231 South 34th Street Philadelphia, PA 19104-6323 Phone: 1-215-898-3564 (Office) Email: leechanw at sas.upenn.edu / cwandtj at gmail.com From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of zafar rasheed Sent: Thursday, June 06, 2013 5:44 AM To: pw_forum at pwscf.org Subject: [Pw_forum] vc-relax 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/d2eec0bc/attachment.html
