<html><head></head><body><div style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><div><div>Dear Prof. Peter,<br><div><br><div>Thanks a lot for the explanation. I have another question in this regard.<br><div>Please why do we have to do spin-polarized calculation for O2 <b>(or for non-closed shell elements)</b> as mentioned <span>in the FAQ page under <span><span style="color: rgb(0, 0, 0); font-family: Helvetica, Arial, sans-serif; font-size: 16px; font-style: normal; font-weight: 400; letter-spacing: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; background-color: rgb(255, 255, 255); text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;"><span> </span></span><b><a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive_energies.html" style="color: rgb(119, 34, 0); text-decoration: underline; font-family: Helvetica, Arial, sans-serif; font-size: 16px; font-style: normal; letter-spacing: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; background-color: rgb(255, 255, 255);" rel="nofollow" target="_blank">Calculations of cohesive or formation energies</a></b><span style="color: rgb(0, 0, 0); font-family: Helvetica, Arial, sans-serif; font-size: 16px; font-style: normal; font-weight: 400; letter-spacing: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; background-color: rgb(255, 255, 255); text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;"><span>?<br></span></span></span></span><span><span><span style="color: rgb(0, 0, 0); font-family: Helvetica, Arial, sans-serif; font-size: 16px; font-style: normal; font-weight: 400; letter-spacing: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; background-color: rgb(255, 255, 255); text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;"><span></span></span></span></span><div><br>Thanks very much for your time.<br></div></div></div></div></div><div><br>Kind regards.<br></div><div class="ydpc8fd5947signature"><p><b><font size="3" face="verdana, helvetica, sans-serif"><i>Lawal <br></i></font></b></p><h4><br></h4></div></div>
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On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:
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<div><div dir="ltr">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"><div class="yqt4203830551" id="yqtfd76366"><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</div><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><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><div class="yqt4203830551" id="yqtfd22732"><br clear="none"></div></div></div>
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