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<div><br></div><div dir="ltr" data-setdir="false"><div><div dir="ltr" data-setdir="false">Dear prof. Peter and Tran <br></div><div dir="ltr" data-setdir="false"><br></div><div>Thank
you very much for your guidance. I went through the paper Dr. Tran
mentioned (and several other papers of course) to understand occupation
matrix. It was very helpful and I could grab diagonal occupation matrix. I am still confused with the way defining off-diagonal matrix. I m continuing reading to understand the way it is taken. Meanwhile I want to continue the calculation for diagonal case. <br></div><div><br></div><div dir="ltr" data-setdir="false">In my case there are two uranium atoms with U5+ and U6+ configuration, (which means 5f0 6d1 7s0 and 5f0 6d0 7s0 electron configuration). Thus I believe I have to consider only "five" diagonal elements (for U5+) and hope no need for U6+ atom. <br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">However I could not understand the calculation procedure. In their paper they said " <i><span><span style="font-size: 16.63px; font-family: serif;">we impose one particular diagonal occu-</span><span style="font-size: 16.63px; font-family: serif;">pation matrix during the first 10 steps of the first self-</span><span style="font-size: 16.63px; font-family: serif;">consistent cycle. This constraint is then lifted and the calcu</span><span style="font-size: 16.63px; font-family: serif;">lation is left to converge on its own. </span></span></i>" <br></div><div><br></div><div dir="ltr" data-setdir="false">My question is where I have to put the occupation matrix and with what values I have to go with after the 10th iteration?<br></div><div><br></div><div><br></div><div><br></div><div><br></div></div><div dir="ltr" data-setdir="false">Prof. Peter</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I am not sure why, but my scf output files does not show any QTL (case.dmatup/dn files are empty) value. Is this because the calculation wrong? I will redo this and will let you know.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Thank you again.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Prasad<br></div></div>
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On Sunday, July 28, 2019, 1:54:37 p.m. CST, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:
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<div><div dir="ltr">The trace of the dmat is about 0.38 f electrons for the first atom. You <br clear="none">should see the same number in the corresponding case.scf2 :QTL line.<br clear="none"><br clear="none">It looks very small for U, in particular when you say that the other <br clear="none">spin is similar, but I don't know any details.<br clear="none">First thing to do is always a regular PBE calculations. What are your <br clear="none">results there ?<br clear="none"><br clear="none">Please follow ALWAYS the recommended procedure:<br clear="none"><br clear="none">init -sp<br clear="none">runsp<br clear="none">save pbe<br clear="none">x lapwdm -up/-dn<br clear="none">runsp -orb<br clear="none"><br clear="none"><br clear="none"><div class="yqt1743873374" id="yqtfd04506"><br clear="none">Am 27.07.2019 um 22:00 schrieb prasad jayasena:<br clear="none">> Dear wien2k experts<br clear="none">> <br clear="none">> I trying to understand density matrix in my calculation with wien2k and <br clear="none">> I do not have a strong chemistry background.<br clear="none">> <br clear="none">> I went through several research papers and mailing list. In my <br clear="none">> case.dmatdn file I find follows<br clear="none">> <br clear="none">> 1 atom density matrix<br clear="none">> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system<br clear="none">> 7.0912546943894E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> -3.6693845819671E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 2.4373528948560E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> -1.5075261658481E-02 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 4.6390168314472E-02 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 6.8288170705364E-03 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 2.5065098115310E-02 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> -3.6693845819671E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 4.9032881076530E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> -3.2624934826366E-03 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 2.4373528948560E-02 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 6.8288170705364E-03 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 4.8251844354138E-02 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 6.8288170705364E-03 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 2.4373528948560E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> -3.2624934826366E-03 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 4.9032881076530E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> -3.6693845819671E-02 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 2.5065098115310E-02 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 6.8288170705364E-03 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 4.6390168314472E-02 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> -1.5075261658481E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 2.4373528948560E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> -3.6693845819671E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 7.0912546943894E-02 0.0000000000000E+00<br clear="none">> 2 atom density matrix<br clear="none">> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system<br clear="none">> 8.5906248781523E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 5.4581969618945E-03 1.8856396999089E-03 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 1.0378050531245E-02 -2.2716253233185E-02 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 2.1585329456663E-02 -3.9012706370743E-03<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 2.2489193790070E-02 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 1.6453501908921E-03 1.5069057876921E-03<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 6.1272311195482E-03 -1.4717284041324E-02<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 5.4581969618945E-03 -1.8856396999089E-03 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 7.7904615518187E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 9.4486884160162E-03 9.5873755403030E-03 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 1.0378050531245E-02 -2.2716253233185E-02<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 1.6453501908921E-03 -1.5069057876921E-03<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 1.5206949708353E-01 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 1.6453501908921E-03 1.5069057876921E-03<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 1.0378050531245E-02 2.2716253233185E-02 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 9.4486884160162E-03 -9.5873755403030E-03 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 7.7904615518187E-02 0.0000000000000E+00 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 5.4581969618945E-03 1.8856396999089E-03<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 6.1272311195482E-03 1.4717284041324E-02<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 1.6453501908921E-03 -1.5069057876921E-03<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00 <br clear="none">> 2.2489193790070E-02 0.0000000000000E+00<br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 2.1585329456663E-02 3.9012706370743E-03 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 1.0378050531245E-02 2.2716253233185E-02 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 5.4581969618945E-03 -1.8856396999089E-03 <br clear="none">> 0.0000000000000E+00 0.0000000000000E+00<br clear="none">> 8.5906248781523E-02 0.0000000000000E+00<br clear="none">> <br clear="none">> <br clear="none">> case.dmatup file is also the same shape with only slight changes.<br clear="none">> I guess (if I have understood correctly) this is correspond to the <br clear="none">> configurations of no any electrons in spin-up and spin-dn. But I am <br clear="none">> dealing with a Uranium compound and I am not sure this is acceptable?<br clear="none">> <br clear="none">> If I need to check metastable state what I have to do?<br clear="none">> <br clear="none">> I appreciate any help to understand this.<br clear="none">> Thank you for your time<br clear="none">> <br clear="none">> Prasad</div><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="yqt1743873374" id="yqtfd78182"><br clear="none"></div></div></div>
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