[Wien] Question about mini_lapw

[Zsolt Rak]

Thank you again. This was very helpful.

Laurence Marks wrote:

>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:
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>>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).
>>
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