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.
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html