Thanks Pr Laurence for the procedure and I am the one in Algeria which encouraged the use of wien2k code at a wide level and I hope inviting all the authors off the code in Algeria.
I am woring on and you can check my site and our facebook group https://wien2k-algerien1970.blogspot.com https://www.facebook.com/groups/wien2k.Algeria/ My best regards On Sat, 8 Feb 2020 at 19:30, Laurence Marks <laurence.ma...@gmail.com> wrote: > Here is a procedure: > 1) Work out how to create a structure appropriately ordered the way you > want along the appropriate direction. > 2) Check the structure using a visualization code, and also check the > magnetism is what you want. > 3) Label in the case.struct file the atoms, for instance as Ni1 and Ni2 > for the "Up" and "Dn" spins respectively. > 4) During the initialization, appropriately pick during instgen_lapw your > Ni1 to be Up etc > 5) As appropriate, pick other atoms to be non-magnetic. > 6) Run, hoping that you have done it right. Check how the magnetism > changes from the case.scfm file. > > You will note that I have not given you a true "procedure". Wien2k is a > research tool, and people on the listserv are not paid to provide you with > recipes for you to follow. Of course many people will provide you with a > recipe if you pay them. Maybe Dr Delamora will provide this to you for > free, although I would not encourage this. > > Asking for a "procedure" is really not appropriate for this list in my > opinion. > > On Sat, Feb 8, 2020 at 12:09 PM Abderrahmane Reggad <abde.reg...@gmail.com> > wrote: > >> Hello wien users >> >> In a previous message Dr delamora have given me the procedure to create >> the magnetic structure of NiO in the 111 plane (afm II) as in the following >> link: >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11519.html >> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg11519.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=mnXQDe2DP5u1EVceElbxDqzJSZMJf8Lq6StRzcSxckc&s=odnogCeJHxQWmWFG2ooyiDqSVM3mq5D3ya9qetHrO0E&e=> >> >> Now I want to create a magnetic structure in the 110 plane (afm III) for >> compounds like NiO in the NaCl structure. >> >> I need the procedure to it >> >> -- >> Dr. Abderrahmane Reggad >> Engineering Physics Laboratory >> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, >> Algeria >> Tel: +213(0)561861963 - Algeria >> _______________________________________________ >> 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=mnXQDe2DP5u1EVceElbxDqzJSZMJf8Lq6StRzcSxckc&s=jtdnxmx90Q4XHGIYTBX3l9IdK_-XgWVlxZveYTEtMhQ&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=mnXQDe2DP5u1EVceElbxDqzJSZMJf8Lq6StRzcSxckc&s=O8ucK-0PMifUhVd5LGlPxemd5Cb-w3EY0I3t11_iBis&e= >> > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: 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 > -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria
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