Once again: Do you mean MSR1 or MSR1a ???? The little "a" makes a big difference and you can only compare PRATT and MSR1 for mBJ, but not MSR1a.
Of course, a second try could be to use MSR1a and mBJ (without SO) and check how much the structure changes. > performance of MRS1a and PRATT when using mBJ in the band structure > calculation (as described in section 4.5.9 of the WIEN_12 Users > Guide). So, I was trying to improve the band gap and spin splittings > of the system (not to relax it) with mBJ, this is the reason why I > switched the -so option in this calculation (but not in the previous > structure optimization for the reasons you described). > Now, I know that MSR1a try to optimize the structure, what means it > is not an ordinary SCF cycle, so SOC is an unappropriated option as > you posted. I am sorry for the misunderstanding. > I will try a new structure optimization using MSR1a-mBJ with the > same parameters employed in the MSEC1-PBE case, allowing a fair > comparison between their performances. I promise to report the result > as soon as possible. > Thank you for your attention, > Luis > > > > 2012/8/30 Peter Blaha <pblaha at theochem.tuwien.ac.at>: >> For sure, forces are NOT ok when you switch on spin-orbit coupling. >> >> But please: think about the physics: InP is not that heavy and is a >> semiconductor. You do NOT need SO for any structural relaxation as >> it has negligible effects anyway. >> (However, you may NEED SO for bandstructure properties, effective >> masses,...., >> but calculate this afterwards with fixed positions, NEVER with MSR1a but >> with MSR1). >> >> >> Furthermore, in your mail it sounds as if you mixed up various schemes >> with WIEN2k. >> >> When using MSR1 you do NOT optimize positions (only "electrons"), >> MSR1a you ALWAYS will optimize positions (in fact, when you do >> not >> have case.inM, it will be generated automatically !) >> >> And for both schemes you use the command run_lapw ! >> >> Alternatively, you can use min_lapw (and MSR1, not MSR1a), which will >> also optimize positions (and if case.inM does not exist, will generate >> it automatically). >> >> Both, MSR1a or min_lapw accept "constraint positions", when you execute >> x pairhess -copy (creates case.inM) >> edit case.inM and set some values to zero for constraining them. >> x pairhess -copy (so that the constrains are honored in the hessian for >> PORT). >> >> PS: At least for insulators (but usually even for difficult 3d-metallic >> systems) >> I strongly recommend MSR1a over min_lapw, as it is almost always much >> faster and more stable. The only problem left is to determine a unique way >> when to stop MSR1a (this means: what stopping criteria one should use), >> but when you accept some remaining forces (less than 5 mRy/bohr), >> even this is not a serious problem and default criteria (or even a bit >> larger value than 2.0 in case.inM) are sufficient and reasonable. >> >> PPS: When one tries MSR1a together with mBJ, I'd first converge mBJ (at >> least >> partly) with MSR1 (or PRATT and later on MSR1), and then remove case.in0_grr >> (this will fix the value of "c" in mBJ and make things for MSR1a more >> stable). >> >> >> Am 29.08.2012 19:03, schrieb Luis Carlos Ogando Dacal: >> >>> Dear Prof. Laurence Marks, >>> >>> Let me answer you using your previous message. >>> >>>> First, a reminder. Using MSR1a with mBJ is a computational experiment. >>>> It may not give reasonable results, or it might -- I do not know and I >>>> am not sure that anyone does, yet. The "standard" method is not to >>>> vary the atomic positions with mBJ, but this may not be optimal. >>> >>> >>> Yes, I know. I just tested MSR1a as you asked the WIEN mailing list >>> in a message you sent in August, 22. I will keep on the calculation >>> using the standard and reliable methods. My report was just a little >>> contribution to your efforts. >>> >>>> One thing to check, in your case what are the positions like in the >>>> substrate? Assuming that you have made this thick enough (e.g. 20 au >>>> or more) in the center the positions should be close to those with PBE >>>> and/or the bulk. If they are wildly different this implies that the >>>> bulk lattice parameters for PBE do not match well those from mBJ. (Of >>>> course, if you have only used 2 layers or so of substrate you cannot >>>> test this.) >>> >>> >>> Actually, I did not optimized the structure using MSR1a. I did it >>> in a previous calculation with MSEC1 and PBE with case.inM fixing the >>> substrate positions. Only after that, I used mBJ to improve the gap. >>> When I employed mBJ with PRATT (0.2 followed by 0.4 mixing factors) I >>> got the convergence in the SCF cycle and a smooth decrease in ETEST. >>> In the MSR1a test, I noticed abrupt changes in ETEST and after the >>> last iteration I got the message "energy in SCF NOT CONVERGED". >>> As I was not optimizing the structure when using MSR1a, I had not a >>> case.inM file and all the atoms changed position during MSR1a >>> calculations. Despite the fact that I used a thin substrate (I will >>> improve this in a next step), the atomic positions changed only by a >>> factor of 10^(-3) when compared to the previously PBE relaxed >>> structure (It is important to remember that MSR1a did not converged >>> and I used the last generated case.struct to compare with PBE relaxed >>> structure) >>> >>>> When you say "it did not converge with MSR1a", what exactly do you >>>> mean? It may be better to send the case.struct and case.scf files to >>>> my email directly. >>> >>> >>> I was talking about the message at the end of the MSR1a calculation >>> ("energy in SCF NOT CONVERGED"). I have not calculated any physical >>> property of the system. >>> I will send you the files in another message. >>> >>>> If you fix some atoms in case.inM, then the ones which are not fixed >>>> will move. While some people argue that this is OK, I have >>>> reservations. If you fix all the atoms in case.inM then MSR1a will >>>> crash on you -- you have to use MSR1 (or MSEC3). >>> >>> >>> All the best, >>> Luis >>> >>> >>> >>>> On Wed, Aug 29, 2012 at 7:50 AM, Luis Carlos Ogando Dacal >>>> <ogando at ieav.cta.br> wrote: >>>>> >>>>> Dear Prof. Laurence Marks (and WIEN2k users), >>>>> >>>>> I would like to report my recent experience in using MSR1a with >>>>> mBJ. I have a semiconductor system composed by In and P atoms that I >>>>> relaxed using PBE. After that, I tried the mBJ SCF cycle using PRATT >>>>> as recommended in section 4.5.9 of the WIEN Users Guide. I got the >>>>> convergence after a long cycle (strict convergence criteria), but no >>>>> convergence was obtained with MSR1a. >>>>> If you want any detail of my system and/or calculation, just send >>>>> me an e-mail. >>>>> Another point, my system tries to simulate a substrate and a cap >>>>> stressed layer. As a consequence, I need to fix the substrate atoms >>>>> during the SCF cycles. I would like to know if this can be done with >>>>> case.inM when using MSR1a (or any other way). I believe that fixing >>>>> atoms leads MSR1a to behave like MSR1. Is this right ? >>>>> All the best, >>>>> Luis Ogando >>>>> >>>>> >>>>> >>>>> 2012/8/22 Laurence Marks <L-marks at northwestern.edu>: >>>>>> >>>>>> I am sure Peter had a typo - I think he meant MSR1 not MSR1a. Whether >>>>>> MSR1a >>>>>> is a good idea with mBJ is currently unclear; there was a recent >>>>>> discussion >>>>>> of this, look in the email archives. >>>>>> >>>>>> A good topic where readers of this list could contribute is testing >>>>>> whether >>>>>> MSR1a with mBJ is physically reasonable and reporting back. >>>>>> >>>>>> On Aug 22, 2012 8:47 AM, "Madhav Ghimire" <ghimire.mpg at gmail.com> >>>>>> wrote: >>>>>>> >>>>>>> >>>>>>> Dear Prof. Marks, >>>>>>> Thank you very much for replying immediately. I was just replying >>>>>>> to >>>>>>> your post. >>>>>>> As in userguide of wien2k, it is suggested to edit the case.inm and >>>>>>> change >>>>>>> MSR1a with PRATT as MSR1a leads to convergence problems in mBj. Hence, >>>>>>> I >>>>>>> performed the calculations by changing MSR1a with PRATT. >>>>>>> I will follow to what you suggest right now and report within a day or >>>>>>> two. >>>>>>> Please let me know more if I have to be cautious somewhere in the >>>>>>> calculations. >>>>>>> Thanks. >>>>>>> Madhav >>>>>>> >>>>>>> >>>>>>> >>>>>>> On Wed, Aug 22, 2012 at 8:21 PM, Laurence Marks >>>>>>> <L-marks at northwestern.edu> >>>>>>> wrote: >>>>>>>> >>>>>>>> >>>>>>>> Can you send the case.scf file to me directly? I am curious why MSR1 >>>>>>>> does >>>>>>>> not converge well for some mBJ and there are some things printed in >>>>>>>> case.scfm which may explain. >>>>>>>> >>>>>>>> --------------------------- >>>>>>>> Professor Laurence Marks >>>>>>>> Department of Materials Science and Engineering >>>>>>>> Northwestern University >>>>>>>> www.numis.northwestern.edu 1-847-491-3996 >>>>>>>> "Research is to see what everybody else has seen, and to think what >>>>>>>> nobody else has thought" >>>>>>>> Albert Szent-Gyorgi >>>>>>>> >>>>>>>> On Aug 21, 2012 9:50 PM, "Madhav Ghimire" <ghimire.mpg at gmail.com> >>>>>>>> wrote: >>>>>>>>> >>>>>>>>> >>>>>>>>> Dear wien users and developers, >>>>>>>>> I am working on some 3d TM oxides. With a normal scf cycle >>>>>>>>> with or >>>>>>>>> without inclusion of U value, I got good convergence in energy and >>>>>>>>> charge. >>>>>>>>> This oxide material is reported to have a bandgap of approx. 0.3 eV. >>>>>>>>> In GGA, >>>>>>>>> I do not observe any gap. In the meantime even with very high value >>>>>>>>> of U, >>>>>>>>> the bandgap do not open up. Because of this, I tried to implement >>>>>>>>> mBj >>>>>>>>> potential (in order to find the bandgap) both with and without >>>>>>>>> inclusion of >>>>>>>>> U, but the energy and charge do not converge. >>>>>>>>> Rather even for a large number of iteration (199), the energy and >>>>>>>>> charge >>>>>>>>> remains constant without convergence (shown below). >>>>>>>>> >>>>>>>>> For GGA without mBj the scf cycle smoothly converges as below: >>>>>>>>> in cycle 22 ETEST: .0000236850000000 CTEST: .0038743 >>>>>>>>> in cycle 23 ETEST: .0000184300000000 CTEST: .0012996 >>>>>>>>> in cycle 24 ETEST: .0000174650000000 CTEST: .0006011 >>>>>>>>> in cycle 25 ETEST: .0000037600000000 CTEST: .0007451 >>>>>>>>> in cycle 26 ETEST: .0000016050000000 CTEST: .0001163 >>>>>>>>> >>>>>>>>>> stop >>>>>>>>> >>>>>>>>> >>>>>>>>> while with mBj+GGA, energy and charge convergence remains constant >>>>>>>>> above cycle 103 and could not converge as below: >>>>>>>>> in cycle 193 ETEST: .2112103950000000 CTEST: 2.0591251 >>>>>>>>> in cycle 194 ETEST: .2112103950000000 CTEST: 2.0591251 >>>>>>>>> in cycle 195 ETEST: .2112103950000000 CTEST: 2.0591251 >>>>>>>>> in cycle 196 ETEST: .2112103950000000 CTEST: 2.0591251 >>>>>>>>> in cycle 197 ETEST: .2112103950000000 CTEST: 2.0591251 >>>>>>>>> in cycle 198 ETEST: .2112103950000000 CTEST: 2.0591251 >>>>>>>>> in cycle 199 ETEST: .2112103950000000 CTEST: 2.0591251 >>>>>>>>> >>>>>>>>>> energy in SCF NOT CONVERGED >>>>>>>>> >>>>>>>>> >>>>>>>>> Does anyone have experienced this type of problems. If so, please >>>>>>>>> let me >>>>>>>>> know how it can be converged. I followed all the steps as described >>>>>>>>> in >>>>>>>>> previous wien mail and userguid but could not solve. >>>>>>>>> Your help to solve this issue will be higly appreciated. >>>>>>>>> Thanks in advance >>>>>>>>> >>>>>>>>> Madhav Ghimire >>>>>>>>> >>>>>>>>> -- >>>>>>>>> MANA, National Institute for Materials Science (NIMS) >>>>>>>>> 1-1 Namiki, Tsukuba, Ibaraki, Japan >>>>>>>>> Phone: +81-29-851-3354 (ex.4115) >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> _______________________________________________ >>>>>>>>> Wien mailing list >>>>>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> -- >>>>>>>>> MANA, National Institute for Materials Science (NIMS) >>>>>>>>> 1-1 Namiki, Tsukuba, Ibaraki, Japan >>>>>>>>> Phone: +81-29-851-3354 (ex.4115) >>>>>>>>> >>>>>>>>> >>>>>>>> >>>>>>>> _______________________________________________ >>>>>>>> Wien mailing list >>>>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>>> >>>>>>> >>>>>>> >>>>>>> >>>>>>> -- >>>>>>> MANA, National Institute for Materials Science (NIMS) >>>>>>> 1-1 Namiki, Tsukuba, Ibaraki, Japan >>>>>>> Phone: +81-29-851-3354 (ex.4115) >>>>>>> >>>>>>> >>>>>> >>>>>> _______________________________________________ >>>>>> Wien mailing list >>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien at zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>>> >>>> >>>> -- >>>> Professor Laurence Marks >>>> Department of Materials Science and Engineering >>>> Northwestern University >>>> www.numis.northwestern.edu 1-847-491-3996 >>>> "Research is to see what everybody else has seen, and to think what >>>> nobody else has thought" >>>> Albert Szent-Gyorgi >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> >> -- >> >> P.Blaha >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: blaha at theochem.tuwien.ac.at WWW: >> http://info.tuwien.ac.at/theochem/ >> -------------------------------------------------------------------------- >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------