cwandtj at gmail.com
Thu Jun 6 14:49:47 CEST 2013
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
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:pw_forum-bounces at pwscf.org] On
Behalf Of zafar rasheed
Sent: Thursday, June 06, 2013 5:44 AM
To: pw_forum at pwscf.org
Subject: [Pw_forum] vc-relax
I perform 'vc-relax ' calculation of 8 atoms zinc blende structure at fixed
after calculation I get new positions and cell volume.
My question is that which lattice parameter should I use for the next
Actual given in input of vc-relax or derive from the relaxed structure (from
Department of Physics
The Islamia University of Bahawalpur,Pakistan
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users