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<div dir="ltr" data-setdir="false">Dear wien2k community</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div dir="ltr" data-setdir="false"><div dir="ltr" data-setdir="false">Following several literature,
it looks this method of checking meta stable states is quite
computationally demanding and time consuming. For my system with two uranium in 6+ and one uranium in 5+, there are many combinations to complete to find actual ground state following the procedure given in <span><a shape="rect" href="https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.235125" rel="nofollow" target="_blank">https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.235125</a></span> ( and in many other similar papers). This is very time consuming and I am very frustrated as this is not the main focus of my paper. <br></div><div><br></div><div>Meantime, there are a lot of
papers which has used Hubbard U and J without following these procedures
to avoid metastable localization. </div><div dir="ltr" data-setdir="false"><br></div><div>Do you know any particular case or any good reason which one does not need to check metastability still using hubbard U? Or at least a shorter method than this?<br></div><div><br></div><div dir="ltr" data-setdir="false">Thank you in advance. <br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Prasad<br> </div></div><div><br></div></div><div><br></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="yqt0210565185" id="yqtfd97616"><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="yqt0210565185" id="yqtfd59886"><br clear="none"></div></div></div>
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