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, y...@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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