Quite a few things are going on "Under the hood" in these systems, so let me explain a little.
For heavy atoms with large RMTs the initial pseudocharge (PW density inside the RMTs) from dstart is quite bad. In addition, unless you are careful to chose a "good" initial spin state in case.inst, the spins can be quite far from the fixed point solution. While it might appear that the density and energy (:DIS and :ENE) are oscillating, in reality the pseudocharge and the spin/orbital moments are rotating slowly in a N-Dimensional space. Rotations are non-linear, and the mixer (all versions in all DFT codes to my knowledge) use linear expansions. It can therefore take a long time for these rotations tocomplete. What you will often see if you look at the pseudocharge (grep :CPC in 18.1, the pseudocharge was not monited in earlier versions as its role was not known) you will often see that it is slowly "walking" -- similarly the spin moments etc. When you add SOC and/or +U (or -eece) there will be large rotations of the spins and/or spin moments. In an ideal world some transformation would be applied to the Wien2k variables to separate the pseudocharge and convert the rotations to linear variables. I do not know how to do this, and simple ideas such as using the sum and difference of spins don't work. (As expected, since this is a linear transformation.) I am open to (mathematical) suggestions/inspirations. It has to be math not fudge -- the mixer only works when the math is right! On Thu, Nov 1, 2018 at 9:34 AM Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> wrote: > I have exactly the same experience. It is really a matter of cooking to > my point of view and strongly depends on the system and what is > happening at the Fermi level. > > In my case I am using DFT+U+SOC for such systems. The hubbard term > indeed allows to separate the 4f states. However, the SOC is also > essential and leads to large effects in these systems. > In the case of HoPtBi, all the elements requires SOC. In addition it is > an intermetallic compound, meaning that you have both localized and > delocalized electrons! > > Did you try the following procedure: > - DFT+SOC in a self-consistent manner > - DFT+SOC+U on top of the first calculation > > Sometimes the lift of degeneracy due to SOC is sufficient to converge > more efficiently DFT+SOC and then after DFT+SOC+U. And sometimes it is > the other way around;) > > Best wishes > Xavier > > > -- > ------------------------ > Institut des Sciences Chimiques de Rennes (ISCR) > Univ Rennes - CNRS - UMR6226, France > > https://urldefense.proofpoint.com/v2/url?u=https-3A__iscr.univ-2Drennes1.fr_cti_people_permanent-2Dstaff_rocquefelte-2Dxavier&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=V1_Z6_elFWMevjRRzb6Er-1CwhwNLWJ5nHzKWh26Fo0&s=adjkiyhXqoBS6b7SN1a8EitYiDIMwrzO8SLBzLqxJ0M&e= > ------------------------ > ICAMM2019 : VASP Workshop and International Materials Modelling Conf > June 26-July 3 2019, Rennes France > icamm.2019.sciencesconf.org : Registration opening soon, see you there! > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=V1_Z6_elFWMevjRRzb6Er-1CwhwNLWJ5nHzKWh26Fo0&s=bHKBKCqE5r9Ol5EZoCphMsvUqWp9VPpa4qmZjlZ76MY&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=V1_Z6_elFWMevjRRzb6Er-1CwhwNLWJ5nHzKWh26Fo0&s=QFcXH13Qr3d3q8iYQbINXbHncLwDP5UPJWJ9QJbhqIA&e= > -- 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
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