Dear Xavier, The method you just used avoids time-reversal symmetry for -orb. My intuition is that this is right, but I don't think I ever convinced Peter of this. An alternative (that might be wrong) and avoids double counting is:
Setup case.inso with NO spin-orbit on any atom, then do runsp_lapw -eece -p -ec 0.00001 -NI -so Then for larger EMAX and kmesh, edit case.inso and witht SO do : x lapw1 -up -c x lapw1 -dn -c And for the different magnetization directions we do: x lapwso -c -up -orb x lapw2 -so -up -c x lapw2 -so -dn -c --- Concerning the two question William asked: 1) -eece does not have vorbdu as nobody (to my knowledge) has worked out what it should be. For certain I don't know! 2) I am not sure about this. Is the imaginary component neglected for lapw1 -c? For a d-state (as you have) maybe from time-reversal vorb has to be centro-symmetric so there should be no imaginary term. This does not seem right for p or f states. Unfortunately it is more than a year since I worried about this, so I cannot remember. On Tue, Jan 16, 2018 at 11:02 AM, Xavier Rocquefelte <[email protected]> wrote: > Dear Peter and Laurence > > Thank you for your replies. Using the following strategy it seems to work > nicely (preliminary results): > > runsp_lapw -eece -p -ec 0.00001 -NI > > Then for larger EMAX and kmesh without SO we do : > > x lapw1 -up -c -orb > x lapw1 -dn -c -orb > > And for the different magnetization directions we do: > > x lapwso -c -up > x lapw2 -so -up -c > x lapw2 -so -dn -c > > > In other words, we do not put -orb in lapwso. It seems that this option was > leading to problems depending on the magnetic system. > > Best Regards > Xavier > > > Le 16/01/2018 à 17:57, William Lafargue-dit-Hauret a écrit : > > Dear Profs. Blaha and Marks, > > Thank you for your advices. I have a question regarding your comment on the > EECE case. > > The resulting effective potential of LDA+U and EECE corrections is > decomposed in vorb files, but I don't understand why the spin-coupling file > case.vorbud shouldn't appear in the second case. > > I have a second question regarding the reading of these orbital potential > files. We noticed the orb program read only the real part, neglecting the > imaginary one (Prof. Marks already noticed it in the source code). Due to > our energy scale which is tiny, could we expect an impact of such > approximation ? Considering your last comments, it seems not due to the > execution of the orb program only in lapw1 and not during the perturbative > procedure. > > Thank you by advance. > > All the best, > > William Lafargue-dit-Hauret > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
