:MV is in case.scfm, e.g. grep :MV *.scf. A value of 1D-2 is well converged, 1D0 is maybe OK, 1D1 or more is problematic and can indicate a problem if :DIS etc is small.
N.B., you can also look at the quadrature fit of x lapw0 -eece in case.output0 --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Jan 21, 2017 01:27, "Xavier Rocquefelte" < [email protected]> wrote: > Dear Laurence > > Thank you so much for your detailled replies. > > I agree that something curious happens here. In particular, my surprise is > why the convergency is fast and leads to a ferromagnetic solution in GGA+U > and not in PBE0 on-site hybrid. These two schemes must be quite similar in > the way they correct the GGA eigenvalues. I will continue to test the > different options of mixer. Just one question, I didn't know the :MV > keyword. Where should I find it? > > Best Regards > > Xavier > Le 20/01/2017 à 22:16, Laurence Marks a écrit : > > I can provide some partial responses, although there are also some things > that I don't understand. Some of this (maybe most) is not the mixer but in > other parts of Wien2k. > > First, the old (2008) version is there if you use MSEC1, but I have not > tested it and it may fail. Better is to use MSEC3 which is almost the old > version. For some classes of problems this is more stable than MSR1, and > works better. If you are talking about the pre-multisecant version (BROYD) > that vanished some time ago. > > Second, there is a nasty "feature" particularly for +U (eece) cases, which > is partially discussed in the mixer Readme. There is no guarantee that a > solution exists -- the KS theorem is for densities but U is an orbital > term. It is very possible to have cases where there is no fixed-point > solution. The older MSEC1 (maybe BROYD) could find a fake solution where > the density was consistent but the orbital potential was not. The latest > version is much better in avoiding them and going for "real" solutions > rather than being trapped. For orbital potentials it is very important to > look at :MV to check that one really has a self-consistent orbital > potential. > > Third, there are cases where PBE (and all the GGA's in Wien2k that I have > tested) give unphysical results when applied to isolated d or f electrons > as done for -eece. I guess that the GGA functionals were not designed for > the densities of just high L orbitals. This leads to very bad behavior of > the mixing. I know of no way to solve this in the mixer, it is a structural > problem. It goes away if LDA is used as the form for VXC in -eece. > > Fourth, larger problem with low symmetry (P1 in particular) can certainly > behave badly. Part of this might be "somewhere" in Wien2k coding, part of > it is generic to a low symmetry problem. In many cases these have small > eigenvalues in the mixing Jacobian which are removed when symmetry is > imposed. All one can do is use MSEC3 or some of the additional flags (see > the mixer README) such as "SLOW". > > Fifth...probably exists, but I can't think of it immediately. > > On Fri, Jan 20, 2017 at 2:03 PM, Xavier Rocquefelte < > [email protected]> wrote: > >> Dear Colleagues >> >> I did recently a calculation which has been published long time ago >> using a old WIEN2k version (in 2008). >> >> It corresponds to a spin-polarized calculation for the compound CuO. The >> symmetry is removed and the idea is to estimate the total energies for >> different magnetic orders to extract magnetic couplings from a mapping >> analysis. Such calculations were converging fastly without any trouble >> in 2008. >> >> Here I have started from the scratch with a case.cif file to generate >> the case.struct file and initializing the calculation in a standard >> manner. >> >> Then I wanted to have the energy related to a ferromagnetic situation >> (not the more stable). I have 8 copper sites in the unit cell I am using. >> >> When this calculation is done using PBE+U everything goes fine. However >> when PBE0 hybrid on-site functional is used we observed oscillations and >> the magnetic moment disappear, which is definitely not correct. It >> should be mentionned that the convergency is really bad. If we do a >> similar calculation on the cristallographic unit cell (2 copper sites >> only) the calculations converge both in PBE+U and PBE0. >> >> The convergency problems only arises for low-symmetry and high number of >> magnetic elements. I didn't have such problems before and I wonder if we >> could still use old mixer scheme in such situations. Looking at the >> userguide, it seems that the mixer does not allow to do as before and >> PRATT mixer is too slow. >> >> Did you encounter similar difficulties (which were not in older WIEN2k >> versions)? >> >> Best Regards >> >> Xavier >> >> Here is the case.struct: >> >> blebleble >> P LATTICE,NONEQUIV.ATOMS: 16 1_P1 >> MODE OF CALC=RELA unit=bohr >> 14.167163 6.467777 11.993298 90.000000 95.267000 90.000000 >> ATOM -1: X=0.87500000 Y=0.75000000 Z=0.87500000 >> MULT= 1 ISPLIT= 8 >> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -2: X=0.12500000 Y=0.25000000 Z=0.62500000 >> MULT= 1 ISPLIT= 8 >> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -3: X=0.12500000 Y=0.25000000 Z=0.12500000 >> MULT= 1 ISPLIT= 8 >> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -4: X=0.87500000 Y=0.75000000 Z=0.37500000 >> MULT= 1 ISPLIT= 8 >> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -5: X=0.62500000 Y=0.25000000 Z=0.62500000 >> MULT= 1 ISPLIT= 8 >> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -6: X=0.37500000 Y=0.75000000 Z=0.87500000 >> MULT= 1 ISPLIT= 8 >> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -7: X=0.37500000 Y=0.75000000 Z=0.37500000 >> MULT= 1 ISPLIT= 8 >> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -8: X=0.62500000 Y=0.25000000 Z=0.12500000 >> MULT= 1 ISPLIT= 8 >> Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -9: X=0.87500000 Y=0.41840000 Z=0.62500000 >> MULT= 1 ISPLIT= 8 >> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -10: X=0.12500000 Y=0.91840000 Z=0.87500000 >> MULT= 1 ISPLIT= 8 >> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -11: X=0.12500000 Y=0.58160000 Z=0.37500000 >> MULT= 1 ISPLIT= 8 >> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -12: X=0.87500000 Y=0.08160000 Z=0.12500000 >> MULT= 1 ISPLIT= 8 >> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -13: X=0.62500000 Y=0.58160000 Z=0.87500000 >> MULT= 1 ISPLIT= 8 >> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -14: X=0.37500000 Y=0.08160000 Z=0.62500000 >> MULT= 1 ISPLIT= 8 >> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -15: X=0.37500000 Y=0.41840000 Z=0.12500000 >> MULT= 1 ISPLIT= 8 >> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -16: X=0.62500000 Y=0.91840000 Z=0.37500000 >> MULT= 1 ISPLIT= 8 >> O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 1 NUMBER OF SYMMETRY OPERATIONS >> 1 0 0 0.00000000 >> 0 1 0 0.00000000 >> 0 0 1 0.00000000 >> 1 >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.the >> ochem.tuwien.ac.at_mailman_listinfo_wien&d=CwICAg&c=yHlS04Hh >> Braes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4r >> nxTj8IUxm818jnvqKFdqWLwmqg0&m=2XKWFhupuwNnAG_KMjoPsmaknSsM7d >> ZHIYk6PeNkTHI&s=e_j2nM5dAAeol3fy52jir16AbaPkAQFlNIRahgZuEvQ&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=CwICAg&c=yHlS04HhBraes5 >> BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818 >> jnvqKFdqWLwmqg0&m=2XKWFhupuwNnAG_KMjoPsmaknSsM7dZHIYk6PeNkTHI&s= >> wt8xEGslBsZBo5wAnOmDWSoJb1h-Ead_WGbqDy456EI&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 > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwMD-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=1wvlLbi3lKYxlA_VHxbAbfSVojNcV1jC3ocFzNovqxA&s=LrK8g9JkbywwkuilR_HziCqHxhbyOCh8J6O5F-pO5v8&e=> > Co-Editor, Acta Cryst A > > > _______________________________________________ > Wien mailing > [email protected]http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > 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