[Wien] Constraining position in case.inM

[Peter Blaha]

Basically the steps are correct.

Only for step (4): if min_lapw works well for your case, you may 
continue. However, remember that the recommended way to optimize 
positions is now:
run_lapw -min

Regards

Am 27.03.2021 um 06:47 schrieb shamik chakrabarti:
> Dear Wien2k users,
> 
>                            If I want to keep some positions of atoms of 
> a primitive cell during force minimization should I follow the following 
> steps;
> (1) put 0 by replacing 1 for the atoms (for all the coordinates x, y, z) 
> which I want to remain fixed in case.inM
> (2) remove file case.tmpM
> (3) x pairhess
> (4) min_lapw
> 
> Looking forward to your reply in this regard.
> 
> with regards,
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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