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!
On Tue, Jul 30, 2019 at 1:02 AM prasad jayasena <prasad....@yahoo.com> wrote: > Dear wien2k community > > 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 > https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.235125 > <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=> > ( 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. > > Meantime, there are a lot of papers which has used Hubbard U and J without > following these procedures to avoid metastable localization. > > 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? > > Thank you in advance. > > Prasad > > > On Sunday, July 28, 2019, 1:54:37 p.m. CST, Peter Blaha < > pbl...@theochem.tuwien.ac.at> wrote: > > > The trace of the dmat is about 0.38 f electrons for the first atom. You > should see the same number in the corresponding case.scf2 :QTL line. > > It looks very small for U, in particular when you say that the other > spin is similar, but I don't know any details. > First thing to do is always a regular PBE calculations. What are your > results there ? > > Please follow ALWAYS the recommended procedure: > > init -sp > runsp > save pbe > x lapwdm -up/-dn > runsp -orb > > > > Am 27.07.2019 um 22:00 schrieb prasad jayasena: > > Dear wien2k experts > > > > I trying to understand density matrix in my calculation with wien2k and > > I do not have a strong chemistry background. > > > > I went through several research papers and mailing list. In my > > case.dmatdn file I find follows > > > > 1 atom density matrix > > 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal > system > > 7.0912546943894E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > -3.6693845819671E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 2.4373528948560E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > -1.5075261658481E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 4.6390168314472E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 6.8288170705364E-03 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 2.5065098115310E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > -3.6693845819671E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 4.9032881076530E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > -3.2624934826366E-03 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 2.4373528948560E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 6.8288170705364E-03 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 4.8251844354138E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 6.8288170705364E-03 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 2.4373528948560E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > -3.2624934826366E-03 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 4.9032881076530E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > -3.6693845819671E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 2.5065098115310E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 6.8288170705364E-03 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 4.6390168314472E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > -1.5075261658481E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 2.4373528948560E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > -3.6693845819671E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 7.0912546943894E-02 0.0000000000000E+00 > > 2 atom density matrix > > 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal > system > > 8.5906248781523E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 5.4581969618945E-03 1.8856396999089E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 1.0378050531245E-02 -2.2716253233185E-02 > > 0.0000000000000E+00 0.0000000000000E+00 > > 2.1585329456663E-02 -3.9012706370743E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 2.2489193790070E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 1.6453501908921E-03 1.5069057876921E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 6.1272311195482E-03 -1.4717284041324E-02 > > 0.0000000000000E+00 0.0000000000000E+00 > > 5.4581969618945E-03 -1.8856396999089E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 7.7904615518187E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 9.4486884160162E-03 9.5873755403030E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 1.0378050531245E-02 -2.2716253233185E-02 > > 0.0000000000000E+00 0.0000000000000E+00 > > 1.6453501908921E-03 -1.5069057876921E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 1.5206949708353E-01 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 1.6453501908921E-03 1.5069057876921E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 1.0378050531245E-02 2.2716253233185E-02 > > 0.0000000000000E+00 0.0000000000000E+00 > > 9.4486884160162E-03 -9.5873755403030E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 7.7904615518187E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 5.4581969618945E-03 1.8856396999089E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 6.1272311195482E-03 1.4717284041324E-02 > > 0.0000000000000E+00 0.0000000000000E+00 > > 1.6453501908921E-03 -1.5069057876921E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 2.2489193790070E-02 0.0000000000000E+00 > > 0.0000000000000E+00 0.0000000000000E+00 > > 2.1585329456663E-02 3.9012706370743E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 1.0378050531245E-02 2.2716253233185E-02 > > 0.0000000000000E+00 0.0000000000000E+00 > > 5.4581969618945E-03 -1.8856396999089E-03 > > 0.0000000000000E+00 0.0000000000000E+00 > > 8.5906248781523E-02 0.0000000000000E+00 > > > > > > case.dmatup file is also the same shape with only slight changes. > > I guess (if I have understood correctly) this is correspond to the > > configurations of no any electrons in spin-up and spin-dn. But I am > > dealing with a Uranium compound and I am not sure this is acceptable? > > > > If I need to check metastable state what I have to do? > > > > I appreciate any help to understand this. > > Thank you for your time > > > > Prasad > > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <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=> > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <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=> > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. 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