[Wien] Mini and Optimize program

[Peter Blaha]

Yes, a "normal" scf cycle does of course NOT change atomic positions nor lattice parameters.

With MSR1a instead if MSR1 in case.inm   you can optimize the atomic positions (if allowed by symmetry).

Lattice parameters must be modified "manually" (or by a script like optimize.job).


Am 09.06.2013 01:51, schrieb Minghao Zhang:
> 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 <mailto:kjcarroll at ucsd.edu>
> Group website: http://ne.ucsd.edu/smeng/
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------