[Wien] Regarding Relaxation calculation

[Xavier Rocquefelte]

See the WIEN2k userguide at pages 177, 178 ...

One can constrain individual positions incase.inMor define linear 
constrains for several po-sitions  usingcase.constraint(thanks to  
B.Yanchitsky  (Kiev,  yan at imag.kiev.ua);  for  detailssee comments in 
the SRCtemplates/template.constraint file).  In case of calculations 
with linearconstrains one should use NEW1 (incase.inM). When 
constraining individual positions and us-ing PORT, one should after 
modifications incase.inMrerunx pairhess -copy(which 
copies.minpairto.minrestartand.minhess).





Le 29/05/2019 à 13:12, Shamim Sk a écrit :
> Dear Prof. P. Blaha & WIEN2k Community,
>
>   In relaxation calculation using "run_lapw -min -fc 0.5 -ec 0.0001 
> -cc 0.001" , is it possible to keep the positions of some of the atoms 
> in the supercell fixed  ?
>
>
>
> Thank you,
> Shamim Sk
> IIT Mandi, HP, India.
>
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