[Wien] Question about mini_lapw

[Laurence Marks]

With pairhess and your case.inM file more atoms than just 5 and 9 will
probably relax. If you delete .min_hess and .minrestart it might relax
only atoms 5 and 9 but this will be slow, inefficient, and may not
work since your forces and the energy are not consistent. I do not
know if case.constraint works with pairhess, I've never used it.

On Nov 8, 2007 3:14 PM, Zsolt Rak <rak at pa.msu.edu> wrote:
> Thank you Laurence for the explanation.
> Just one more thing: suppose the attached inM file was generated by
> pairhess.  Should all atoms relax? (or just atoms 5 and 9 should relax).
>

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED