Dear Dr. Gerhad I am not good at programing. So I am not sure whether what I have tried is what you have said. I copied the optimize.job below. But it did not work.
for each i ( \ case___-5.00 \ case___-4.00 \ case___-3.00 \ case___-2.00 \ case___-1.00 \ case____0.00 \ case____1.00 \ casel____2.00 \ case____3.00 \ case____4.00 \ case____5.00 \ ) rm case.struct # NFS-bug cp ${i}.struct case.struct # Please uncomment and adapt any of the lines below according to your needs # if you have a previous optimize-run: # cp ${i}_default.clmsum case.clmsum # cp ${i}_default.clmup case.clmup # cp ${i}_default.clmdn case.clmdn # if you want to start with dstart: # x dstart -p # x dstart -up -p # x dstart -dn -p # recommended default method: use charge extrapolation clmextrapol_lapw if (-e case.clmup && ! -z case.clmup) then clmextrapol_lapw -up clmextrapol_lapw -dn endif # modify the run_lapw command below # (parallel, convergence, iter.diag, MSR1a minimization,...) or # comment the run_lapw line and activate spinpolarization x symmetso cp ${i}.struct_so case.struct cp ${i}_default.clmsum_so case.clmsum cp ${i}_default.clmup_so case.clmup cp ${i}_default.clmdn_so case.clmdn runsp_lapw -p -ec 0.00001 -cc 0.0001 -so If it is possible could you please let me know what is wrong with this script. Thank you Prasad On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard <fec...@uni-mainz.de> wrote: 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [laurence.ma...@gmail.com] 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 <prasad....@yahoo.com<mailto:prasad....@yahoo.com>> 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 Wien@zeus.theochem.tuwien.ac.at<mailto: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=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/> Corrosion in 4D: 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 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
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