Re: [Wien] electron occupancy in dmatup/dn
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 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 7.0912546943894E-02 0.0E+00 0.0E+00 0.0E+00 -3.6693845819671E-02 0.0E+00 0.0E+00 0.0E+00 2.4373528948560E-02 0.0E+00 0.0E+00 0.0E+00 -1.5075261658481E-02 0.0E+00 0.0E+00 0.0E+00 4.6390168314472E-02 0.0E+00 0.0E+00 0.0E+00 6.8288170705364E-03 0.0E+00 0.0E+00 0.0E+00 2.5065098115310E-02 0.0E+00 0.0E+00 0.0E+00 -3.6693845819671E-02 0.0E+00 0.0E+00 0.0E+00 4.9032881076530E-02 0.0E+00 0.0E+00 0.0E+00 -3.2624934826366E-03 0.0E+00 0.0E+00 0.0E+00 2.4373528948560E-02 0.0E+00 0.0E+00 0.0E+00 6.8288170705364E-03 0.0E+00 0.0E+00 0.0E+00 4.8251844354138E-02 0.0E+00 0.0E+00 0.0E+00 6.8288170705364E-03 0.0E+00 0.0E+00 0.0E+00 2.4373528948560E-02 0.0E+00 0.0E+00 0.0E+00 -3.2624934826366E-03 0.0E+00 0.0E+00 0.0E+00 4.9032881076530E-02 0.0E+00 0.0E+00 0.0E+00 -3.6693845819671E-02 0.0E+00 0.0E+00 0.0E+00 2.5065098115310E-02 0.0E+00 0.0E+00 0.0E+00 6.8288170705364E-03 0.0E+00 0.0E+00 0.0E+00 4.6390168314472E-02 0.0E+00 0.0E+00 0.0E+00 -1.5075261658481E-02 0.0E+00 0.0E+00 0.0E+00 2.4373528948560E-02 0.0E+00 0.0E+00 0.0E+00 -3.6693845819671E-02 0.0E+00 0.0E+00 0.0E+00 7.0912546943894E-02 0.0E+00 2 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 8.5906248781523E-02 0.0E+00 0.0E+00 0.0E+00 5.4581969618945E-03 1.8856396999089E-03 0.0E+00 0.0E+00 1.0378050531245E-02 -2.2716253233185E-02 0.0E+00 0.0E+00 2.1585329456663E-02 -3.9012706370743E-03 0.0E+00 0.0E+00 2.2489193790070E-02 0.0E+00 0.0E+00 0.0E+00 1.6453501908921E-03 1.5069057876921E-03 0.0E+00 0.0E+00 6.1272311195482E-03 -1.4717284041324E-02 0.0E+00 0.0E+00 5.4581969618945E-03 -1.8856396999089E-03 0.0E+00 0.0E+00 7.7904615518187E-02 0.0E+00 0.0E+00 0.0E+00 9.4486884160162E-03 9.5873755403030E-03 0.0E+00 0.0E+00 1.0378050531245E-02 -2.2716253233185E-02 0.0E+00 0.0E+00 1.6453501908921E-03 -1.5069057876921E-03 0.0E+00 0.0E+00 1.5206949708353E-01 0.0E+00 0.0E+00 0.0E+00 1.6453501908921E-03 1.5069057876921E-03 0.0E+00 0.0E+00 1.0378050531245E-02 2.2716253233185E-02 0.0E+00 0.0E+00 9.4486884160162E-03 -9.5873755403030E-03
Re: [Wien] electron occupancy in dmatup/dn
Hi, With DFT+U, it is usually possible to stabilize many different electronic states for f-systems. If you don't already know this paper, then it may be useful. https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.235125 FT On Saturday 2019-07-27 22:00, prasad jayasena wrote: Date: Sat, 27 Jul 2019 22:00:10 From: prasad jayasena Reply-To: A Mailing list for WIEN2k users To: A. Mailing List for WIEN2k Users Subject: [Wien] electron occupancy in dmatup/dn 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 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 7.0912546943894E-02 0.0E+00 0.0E+00 0.0E+00 -3.6693845819671E-02 0.0E+00 0.0E+00 0.0E+00 2.4373528948560E-02 0.0E+00 0.0E+00 0.0E+00 -1.5075261658481E-02 0.0E+00 0.0E+00 0.0E+00 4.6390168314472E-02 0.0E+00 0.0E+00 0.0E+00 6.8288170705364E-03 0.0E+00 0.0E+00 0.0E+00 2.5065098115310E-02 0.0E+00 0.0E+00 0.0E+00 -3.6693845819671E-02 0.0E+00 0.0E+00 0.0E+00 4.9032881076530E-02 0.0E+00 0.0E+00 0.0E+00 -3.2624934826366E-03 0.0E+00 0.0E+00 0.0E+00 2.4373528948560E-02 0.0E+00 0.0E+00 0.0E+00 6.8288170705364E-03 0.0E+00 0.0E+00 0.0E+00 4.8251844354138E-02 0.0E+00 0.0E+00 0.0E+00 6.8288170705364E-03 0.0E+00 0.0E+00 0.0E+00 2.4373528948560E-02 0.0E+00 0.0E+00 0.0E+00 -3.2624934826366E-03 0.0E+00 0.0E+00 0.0E+00 4.9032881076530E-02 0.0E+00 0.0E+00 0.0E+00 -3.6693845819671E-02 0.0E+00 0.0E+00 0.0E+00 2.5065098115310E-02 0.0E+00 0.0E+00 0.0E+00 6.8288170705364E-03 0.0E+00 0.0E+00 0.0E+00 4.6390168314472E-02 0.0E+00 0.0E+00 0.0E+00 -1.5075261658481E-02 0.0E+00 0.0E+00 0.0E+00 2.4373528948560E-02 0.0E+00 0.0E+00 0.0E+00 -3.6693845819671E-02 0.0E+00 0.0E+00 0.0E+00 7.0912546943894E-02 0.0E+00 2 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 8.5906248781523E-02 0.0E+00 0.0E+00 0.0E+00 5.4581969618945E-03 1.8856396999089E-03 0.0E+00 0.0E+00 1.0378050531245E-02 -2.2716253233185E-02 0.0E+00 0.0E+00 2.1585329456663E-02 -3.9012706370743E-03 0.0E+00 0.0E+00 2.2489193790070E-02 0.0E+00 0.0E+00 0.0E+00 1.6453501908921E-03 1.5069057876921E-03 0.0E+00 0.0E+00 6.1272311195482E-03 -1.4717284041324E-02 0.0E+00 0.0E+00 5.4581969618945E-03 -1.8856396999089E-03 0.0E+00 0.0E+00 7.7904615518187E-02 0.0E+00 0.0E+00 0.0E+00 9.4486884160162E-03 9.5873755403030E-03 0.0E+00 0.0E+00 1.0378050531245E-02 -2.2716253233185E-02 0.0E+00 0.0E+00 1.6453501908921E-03 -1.5069057876921E-03 0.0E+00 0.0E+00 1.5206949708353E-01 0.0E+00 0.0E+00 0.0E+00 1.6453501908921E-03 1.5069057876921E-03 0.0E+00 0.0E+00 1.0378050531245E-02 2.2716253233185E-02 0.0E+00 0.0E+00 9.4486884160162E-03 -9.5873755403030E-03 0.0E+00 0.0E+00 7.7904615518187E-02 0.0E+00
