<html><head></head><body><div style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><div><div>Thanks a lot Prof. Peter.<br><div><br><div>I run a test case with O2, I got a difference of about 0.04Ry. With sp calculations having the lower<span> energy.<br></span><span></span><div><br>Regards<br></div></div></div> </div><div class="ydp4e52399signature"><p style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><b><font size="3" face="verdana, helvetica, sans-serif"><i>Lawal <br></i></font></b></p></div></div>
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On Tuesday, April 24, 2018, 1:36:29 PM GMT+8, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:
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</div></div></div>Because for cohesive energies you need the ground state energies of the <br clear="none">atoms/molecules involved.<br clear="none"><br clear="none">And the ground state of O2 has 2 unpaired electrons, i.e. it requeres a <br clear="none">spin polarized calculation.<br clear="none"><br clear="none">Test it yourself: Do a spin and non-spinpolarized calculationfor O2 (in <br clear="none">2 directories) with otherwise identical parameters. Which energy is lower ?<br clear="none"><br clear="none">Am 24.04.2018 um 05:19 schrieb Lawal Mohammed:<br clear="none">> Dear Prof. Peter,<br clear="none">> <br clear="none">> Thanks a lot for the explanation. I have another question in this regard.<br clear="none">> Please why do we have to do spin-polarized calculation for O2 *(or for <br clear="none">> non-closed shell elements)* as mentioned in the FAQ page under <br clear="none">> *Calculations of cohesive or formation energies <br clear="none">> <<a shape="rect" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive_energies.html" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive_energies.html</a>>*?<br clear="none">> <br clear="none">> Thanks very much for your time.<br clear="none">> <br clear="none">> Kind regards.<br clear="none">> <br clear="none">> */Lawal<br clear="none">> /*<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha <br clear="none">> <<a shape="rect" ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br clear="none">> <br clear="none">> <br clear="none">> Without SO: You can either use runafm (if you can figure out the correct<br clear="none">> symmetry operation which transforms spin-up into spin-dn atoms) OR<br clear="none">> runsp_lapw (takes twice as much cpu time, but is "simpler").<br clear="none">> <br clear="none">> With SO you must use runsp. runafm does not support spin-orbit.<br clear="none">> <br clear="none">> <br clear="none">> Am 20.04.2018 um 13:24 schrieb Lawal Mohammed:<br clear="none">> > Dear respected Developers and Users,<br clear="none">> ><br clear="none">> > I am trying to understand how to do AFM calculations with SO. I read<br clear="none">> > section 4.5.4 of the UG and check some threads in the wien list.<br clear="none">> ><br clear="none">> > The way I understand it, one can choose either of the two options.<br clear="none">> ><br clear="none">> > 1-run runsp_lapw and then do scf with SO<br clear="none">> ><br clear="none">> > OR<br clear="none">> ><br clear="none">> > 2-runafm_lapw and then do SO<br clear="none">> ><br clear="none">> > I may probably be wrong. I want to test run with Fe2O3.<br clear="none">> ><br clear="none">> > Any advice is highly appreciated.<br clear="none">> ><br clear="none">> > Regards<br clear="none">> ><br clear="none">> > */Lawal<br clear="none">> <br clear="none">> > /*<br clear="none">> ><br clear="none">> ><br clear="none">> ><br clear="none">> ><br clear="none">> ><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="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: <br clear="none">> <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">> ><br clear="none">> <br clear="none">> -- <br clear="none">> --------------------------------------------------------------------------<br clear="none">> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">> Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> <mailto:<a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a>> <br clear="none">> WIEN2k: <a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br clear="none">> WWW:<br clear="none">> <a shape="rect" href="http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- " target="_blank">http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- </a><br clear="none">> <br clear="none">> <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="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: <br clear="none">> <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><div class="yqt7629651938" id="yqtfd72565"><br clear="none">> <br clear="none">> <br clear="none">> <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">> <br clear="none"><br clear="none">-- <br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br clear="none">WWW: <br clear="none"><a shape="rect" href="http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- " target="_blank">http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- </a><br clear="none"><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>
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