[Wien] Mini and Optimize program

Minghao Zhang miz016 at eng.ucsd.edu
Sun Jun 9 01:51:47 CEST 2013


Dear professor,

We are doing the example running in the user guide through GUI, and
everything is all right. However I have a question about the calculation
sequence. For a specific calculation, if I do not do the Mini for atom
positions and volume optimizations for the unit cell, does that mean the
unit cell parameters a, b, c,etc and the position of atoms will never
change even after the scf running and properties calculation?

Best regards,

-- 
Minghao, Zhang, Graduate Student.
Department of NanoEngineering
University of California, San Diego
SME Building, room 242C
9500 Gilman Drive
La Jolla, CA 92093
Cell: 858-956-9058
e-mail: miz016 at eng.ucsd.edu <kjcarroll at ucsd.edu>
Group website: http://ne.ucsd.edu/smeng/
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