Inlined _____ 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 Sat, May 19, 2018, 4:28 AM pluto <pl...@physics.ucdavis.edu> wrote: > Dear Prof. Blaha, dead All, > > Thank you for recent answers, they solved my issues. > > I have another issue on position relaxation. I looked at UG and at > README_5_3 mixer document, but this didn't solve my issues. > I am trying to relax a symmetric 7 monolayer slab (5 layers for MgO with > single Fe atoms on both sides, 12 atoms total) using the MSR1a method. I > try to run commands such as > runsp -fc 0.5 -ec 0.0001 -cc 0.001 > I see atoms slightly moving in *.struct file and after some iterations I > have info in the *.dayfile that MSR1a is changed to MRS in *.inm file > and the cycle converges. > > Now, even with -fc 0.01 I cannot get things symmetric, for Fe-O distance > I keep getting around 2.139 A and 2.148 on opposite sides of the slab > (optimized bulk lattice parameter of MgO is used for in-plane slab > size). Is that the accuracy limit for positions? > If you correctly setup a symmetric slab, Wien2k would have made the Fe on both sides the same. If it did not, then you have made a mistake. Another issue is that when I am running ferromagnetic+SOC calculation > for such relaxed structure then forces (printed at the end of *.scf > file) become large again. Is that OK? Should I try position optimization > with SOC (should be negligible effect for Fe)? > Forces are not implemented with SOC (they are wrong). > Other questions: > > - Is there a difference between *.inm and *.inM files for MSR1a position > optimization? > Yes - How can I lock some atoms in position during structure optimization? > Fixing atomic positions is normally bad science based upon misunderstandings of optimisation. > Best, > Lukasz > > -- > Dr. Lukasz Plucinski > Group Leader, FZJ PGI-6 > Phone: +49 2461 61 6684 > > https://urldefense.proofpoint.com/v2/url?u=https-3A__electronic-2Dstructure.fz-2Djuelich.de_&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=MtKMQY0VAuBbXo7n2PBwYJ2KTLI0TjxtIOw0Di73ZUk&s=uw5s70CzmgFPLp0NWlhrR5itxqGp3hgZAPdMmLbwz50&e= > > _______________________________________________ > 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=MtKMQY0VAuBbXo7n2PBwYJ2KTLI0TjxtIOw0Di73ZUk&s=lwTWyVxZXbbmbhj6up9rJ_Wd80OTH-1JPH79WbSz1Q4&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=MtKMQY0VAuBbXo7n2PBwYJ2KTLI0TjxtIOw0Di73ZUk&s=S38a1ZslImw0BcHLGpHmQdZGMeoIgKeCK2jWumuJ1SE&e= >
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