Dear Gerhard Forget about the mail sent before this one. It was send by error.
All the best ________________________ Prof. B. Bennecer Physics Laboratory of Guelma Faculty of Mathematics and Computing and Material Sciences University 8 Mai 1945 Guelma PO Box 401 Guelma 24000 Algeria ________________________________ From: Wien <[email protected]> on behalf of Fecher, Gerhard <[email protected]> Sent: Wednesday, November 6, 2019 5:19 PM To: A Mailing list for WIEN2k users <[email protected]> Subject: Re: [Wien] Volume optimization Depends whether it is spin polarized or not if not it should run using -so in your optimize.job Indeed you need to initialize SO at least once in case of spin polarization you have to check that the structures andclm and other files are all correct Usually I run a spin polarized optimize job first without so and then I initialize so afterwards I run x symmetso in the optimize.job for each structure and copy the new so structure and clm files e.g.: x symmetso # -c cp case.struct_so case.struct cp caseclm_so ... ... runsp_lapw -so -ec ....... I am presently out of office, I will send later the changed fortran file that provides the commands in optimize.job Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [[email protected]] im Auftrag von Laurence Marks [[email protected]] Gesendet: Mittwoch, 6. November 2019 17:55 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Volume optimization Volume optimization with SOC should work -- force optimization does not. On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena <[email protected]<mailto:[email protected]>> wrote: Dear wien2k community Is it possible to do a volume optimization with SOC added? I tried adding -so in the optimize.job , but it crashed. Thank you Prasad _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> 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=NuY611Ip3BXdQkR_tl7uDV6bYWe3Thkdjw_jyyixmeU&s=WNDlTOWv7DouCe50IpBEvOMFO91nUV4XxZKCUnIF1QY&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=NuY611Ip3BXdQkR_tl7uDV6bYWe3Thkdjw_jyyixmeU&s=lVx6kzjXifw58aeGnCA1AZUa0hFP0MbD_LxgCZ8IltQ&e= -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu<http://www.numis.northwestern.edu/<http://www.numis.northwestern.edu<http://www.numis.northwestern.edu/>> Corrosion in 4D: www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>> Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
