<div>                <br>Dear Dr. Gerhad<br><br>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. <br><br><br>for each i ( \<br>                                case___-5.00  \<br>                                case___-4.00  \<br>                                case___-3.00  \<br>                                case___-2.00  \<br>                                case___-1.00  \<br>                                case____0.00  \<br>                                case____1.00  \<br>                                casel____2.00  \<br>                                case____3.00  \<br>                                case____4.00  \<br>                                case____5.00  \<br> )<br>  <br> rm case.struct              # NFS-bug<br> cp  ${i}.struct case.struct<br> <br>  <br> # Please uncomment and adapt any of the lines below according to your needs <br> # if you have a previous optimize-run:<br>   #  cp  ${i}_default.clmsum case.clmsum<br>    # cp  ${i}_default.clmup case.clmup<br>    # cp  ${i}_default.clmdn case.clmdn<br> # if you want to start with dstart:<br> #    x dstart  -p <br> #    x dstart -up  -p <br> #    x dstart -dn  -p <br> # recommended default method: use charge extrapolation<br> clmextrapol_lapw<br> if (-e case.clmup &&  ! -z case.clmup) then<br>     clmextrapol_lapw -up<br>     clmextrapol_lapw -dn<br> endif<br>  <br> # modify the run_lapw command below<br> # (parallel, convergence, iter.diag, MSR1a minimization,...)  or<br> # comment the run_lapw line and activate spinpolarization<br>  <br>     x symmetso<br>     cp  ${i}.struct_so case.struct<br><br><br>     cp  ${i}_default.clmsum_so case.clmsum<br>     cp  ${i}_default.clmup_so case.clmup<br>     cp  ${i}_default.clmdn_so case.clmdn<br><br><br>   runsp_lapw  -p -ec 0.00001 -cc 0.0001 -so<br><br><br><br>If it is possible could you please let me know what is wrong with this script. Thank you<br>Prasad<br><br><br><br><br><br>            </div>            <div class="yahoo_quoted" style="margin:10px 0px 0px 0.8ex;border-left:1px solid #ccc;padding-left:1ex;">                        <div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">                                <div>                    On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard <fecher@uni-mainz.de> wrote:                </div>                <div><br></div>                <div><br></div>                <div><div dir="ltr">Depends whether it is spin polarized or not<br clear="none"><br clear="none">if not it should run using -so in your optimize.job<br clear="none">Indeed you need to initialize SO at least once <br clear="none"><br clear="none">in case of spin polarization you have to check that the structures andclm and other files are all correct<br clear="none"><br clear="none">Usually I run a spin polarized optimize job first without so and then<br clear="none">I initialize so<br clear="none">afterwards<br clear="none">I run x symmetso in the optimize.job for each structure and copy the new so structure and clm files e.g.:<br clear="none">      x symmetso # -c <br clear="none">      cp case.struct_so case.struct<br clear="none">      cp caseclm_so ...<br clear="none">      ...<br clear="none">      runsp_lapw -so -ec .......<br clear="none"><br clear="none"><br clear="none">I am presently out of office, I will send later the changed fortran file that provides the commands in optimize.job<br clear="none"><br clear="none">Ciao<br clear="none">Gerhard<br clear="none"><br clear="none">DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br clear="none">"I think the problem, to be quite honest with you,<br clear="none">is that you have never actually known what the question is."<br clear="none"><br clear="none">====================================<br clear="none">Dr. Gerhard H. Fecher<br clear="none">Institut of Inorganic and Analytical Chemistry<br clear="none">Johannes Gutenberg - University<br clear="none">55099 Mainz<br clear="none">and<br clear="none">Max Planck Institute for Chemical Physics of Solids<br clear="none">01187 Dresden<br clear="none">________________________________________<br clear="none">Von: Wien [<a shape="rect" ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Laurence Marks [<a shape="rect" ymailto="mailto:laurence.marks@gmail.com" href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>]<br clear="none">Gesendet: Mittwoch, 6. November 2019 17:55<br clear="none">An: A Mailing list for WIEN2k users<br clear="none">Betreff: Re: [Wien] Volume optimization<br clear="none"><br clear="none">Volume optimization with SOC should work -- force optimization does not.<br clear="none"><br clear="none">On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena <<a shape="rect" ymailto="mailto:prasad.j86@yahoo.com" href="mailto:prasad.j86@yahoo.com">prasad.j86@yahoo.com</a><mailto:<a shape="rect" ymailto="mailto:prasad.j86@yahoo.com" href="mailto:prasad.j86@yahoo.com">prasad.j86@yahoo.com</a>>> wrote:<br clear="none">Dear wien2k community<br clear="none"><br clear="none">Is it possible to do a volume optimization with SOC added? I tried adding -so in the optimize.job , but it crashed.<br clear="none"><br clear="none">Thank you<br clear="none"><br clear="none">Prasad<br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br clear="none"><a shape="rect" href="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=" target="_blank">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=</a><br clear="none">SEARCH the MAILING-LIST at:  <a shape="rect" href="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=" target="_blank">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=</a><br clear="none"><br clear="none"><br clear="none">--<br clear="none">Professor Laurence Marks<br clear="none">Department of Materials Science and Engineering<br clear="none">Northwestern University<br clear="none">www.numis.northwestern.edu<<a shape="rect" href="http://www.numis.northwestern.edu/" target="_blank">http://www.numis.northwestern.edu/</a>><br clear="none">Corrosion in 4D: www.numis.northwestern.edu/MURI<<a shape="rect" href="http://www.numis.northwestern.edu/MURI" target="_blank">http://www.numis.northwestern.edu/MURI</a>><div class="yqt5677491347" id="yqtfd30776"><br clear="none">Co-Editor, Acta Cryst A<br clear="none">"Research is to see what everybody else has seen, and to think what nobody else has thought"<br clear="none">Albert Szent-Gyorgi<br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at:  <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div></div>            </div>                </div>