You can edit by hand case.inM, setting values to zero. However, this is often bad science. People think that, for instance for a surface, fixing some atoms is a better model and faster. Neither is true.
You should have a very, very good reason to fix an atomic position. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, May 29, 2019, 06:44 Shamim Sk <shamims...@gmail.com> wrote: > 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 > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=8EFPKsNOI58pqHxU9VPrOse7U-82AjEaFVGcLiNg7PA&s=SHWsuzI5tgqRA69s7IvZO2hJvzGBAkLY2S-oBvJowhQ&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=8EFPKsNOI58pqHxU9VPrOse7U-82AjEaFVGcLiNg7PA&s=OYD2KnhN5GjPEpYKBgHTPP2-sSyM_DLyHVvYysenlbQ&e= >
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