<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I would say that it is a fair comment that some of the papers which have not done a search (particularly for f electrons) may be wrong. As both Fabien and Peter have said before, sometimes different spin states are local minima. Unfortunately finding the global minimum when local minima are present is computationally expensive -- no matter how one does it!</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 30, 2019 at 1:02 AM prasad jayasena <<a href="mailto:prasad.j86@yahoo.com">prasad.j86@yahoo.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail-m_-5428006472769686515ydpbfb89e06yahoo-style-wrap" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:16px"><div></div>
<div dir="ltr">Dear wien2k community</div><div dir="ltr"><br></div><div dir="ltr"><div dir="ltr"><div dir="ltr">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://urldefense.proofpoint.com/v2/url?u=https-3A__journals.aps.org_prb_pdf_10.1103_PhysRevB.79.235125&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=pOaLZtIFNKe9Udqdtv-pC-GcqXWQKCIcIJV7lK2JUN0&s=cULVFEBxVg6zZ60b8Lp97-vI3gA-KObVRxVLIsFXFKM&e=" 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"><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">Thank you in advance. <br></div><div dir="ltr"><br></div><div dir="ltr">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 <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> 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="gmail-m_-5428006472769686515yqt0210565185" id="gmail-m_-5428006472769686515yqtfd97616"><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" href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a shape="rect" href="https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=pOaLZtIFNKe9Udqdtv-pC-GcqXWQKCIcIJV7lK2JUN0&s=Bgysi5Vi3GKQsJA1oTt9R9WkJs87wQO-KZaz2AAagzA&e=" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a shape="rect" href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=pOaLZtIFNKe9Udqdtv-pC-GcqXWQKCIcIJV7lK2JUN0&s=e5qQfeyBuEAwWkAAEMT0TgxJDqpI284HKF2uRJcsmHA&e=" 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. 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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>