Dear Prof. P. Blaha I apologies for my basic knowledge, I am new to this field and I accept that I have many things to learn. I try my best to learn all these correctly.
I checked the DOS in my scf-sp and hubbard-U added case. In runsp_lapw, it is metallic and conduction bands are dominated by f-electrons only, and it doesn't show any f-electron in valance band. the QTL001and QTL002 are; :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.9965 2.0077 5.1500 0.5380 0.7525 0.7120 0.7040 1.0287 1.1474 1.0191 1.0006 1.0300 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.9876 2.0052 5.1575 0.5790 0.7022 0.7209 0.7028 1.0530 1.0304 1.0279 1.0188 1.0203 in runsp_lapw -orb case: Still metal. But there are f-bands in both valance and conduction bands now :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.9077 2.13283 5.1590 0.3702 0.7082 0.7452 0.7073 1.1299 1.0491 1.0198 1.0193 1.0390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.9154 2.1210 5.1754 0.5125 0.7100 0.7008 0.7116 1.1582 1.0402 1.0320 1.0218 1.0239 In both runsp_lapw and orb cases, I couldn't see d-orbital contribution in DOS. Thank you Prasad On Thursday, August 1, 2019, 12:32:52 a.m. CST, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: I guess you should first "understand" the results of a calculation, before you start to experiment with more complicated tasks. After runsp_lapw you saved the calculation. What was the result of this calculation ??? Was it an insulator ?? Did you plot a DOS (also partial DOS including U-f states ? Where are the 5f states ? What was the occupation of the U-5f states (:QTL0XX line in the saved scf file). If even a GGA calculation gives "zero" (or very small) 5f occupation, a GGA+U calculation can ONLY give you even smaller occupation, since a filling of less than 0.5 e/orbital will shift these states further up with GGA+U. How much did the gap change with U ?? How are the occupations ?? I don't think that at least for your U6+ there is anything to play. For the U+5 it could be different, but again, first one would need more info in order to be able to guide you. Am 31.07.2019 um 18:27 schrieb prasad jayasena: > Dear experts > > I am trying a test case to learn the correct procedure to check local minima. > Dear experts > > I am sending this followup questions related to my previous post on " > electron occupancy in dmatup/dn" in the mailing list. > > > In the firt step I finished a "runsp_lapw" and saved. I checked > case.dmatup/dn and they were empty. > Then "runsp_lapw -orb -dm" is employed. > > the dmatup/dn both have values similar to the one in my previous email. I > believe this work flow is corresponding to a random localization. > > I appreciate your support on following questions: > > (1) > If I want to fix initial density matrix, is this the correct place to do it? > Is the only file I have to edit case.dmatup/dn? > > Or, do I have to do that without trying a random PBE+U as I have done? But in > that case since the case.dmatup/dn from PBE is empty, I wonder how to create > that file correctly. > > (2) > If I need to include Spin orbital coupling, how I should proceed after this? > > (3) > In my case I expected to have d-orbital electrons. But I do not see them in > the case.dmatup/dn. Are there any special flow to find d-matrix in the output? > > Thank you in advance > > Prasad > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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