[Pw_forum] vc-relax

[Chan-Woo Lee]

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: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

 


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

 

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