I can only guess. It will help if you put your case.in0,1,2 and struct & klist somewhere I can reach them. I am hardly going to steal them!
N.B., you should relax the base 15x1x1 positions first. --- Professor Laurence Marks (Laurie) www.numis.northwestern.edu https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Wed, Apr 3, 2024, 16:55 Natalia Andreeva <[email protected]> wrote: > Dear Professor Laurence Marks, > > > > * I returned the mixing parameter value back to 0.2, thanks a lot for the > comprehensive explanation in "Mixing for Dummies"; > * I set the new values of the spheres using setrmt –a > Ba:2.10,Ti:1.78,O:1.61 ; > * Then I copied the case.struct_setrmt file to case.structure > * After that, I initialized using the init_lapw -prec 0n -numk 10 -nometal > -ecut .998 > * After correct initialization, I started the calculation using the > command run_lapw -ec 0.001 -cc 0.01 -fc 1 -p > > I didn't use -it, however, now I got the error 'no energy limits' for L=0 > of the Ba atom. At the same time, the value of :DIS was 0.7696, 0.7658, > 0.6547, 0.6399, 0.6399. > > To build my supercell, I used a tetragonal BaTiO3 cell, not the 1x1x15 > structures for which I have the minimized parameters. For the calculation, > I use a small number of k-points in the case.klist I have a 5x3x1 grid set. > > > Thank you in advance, > > Best Regards, > > Natalia > > On Tue, Apr 2, 2024 at 4:55 AM Laurence Marks <[email protected]> > wrote: > >> Did you follow my suggestion and not use -it? It appears that you did >> not. I would not use it until :DIS is less than 0.05, and perhaps not even >> then. >> You are still being incomplete about the information you provide: >> >> On Tue, Apr 2, 2024 at 1:34 AM Natalia Andreeva <[email protected]> wrote: >> >>> Dear Professor Laurence Marks, >>> Thank you very much for your reply. I will try to reveal the question >>> of what I use for the calculation. >>> >>> * The error occurs immediately when the first calculation cycle has >>> not yet completed. >>> * No, I don't use runsp, the vacuum value is 25au and RMT=5.20 >>> * I have a supercell without a defect and correctly calculated SCF >>> with parameters 1x1x15, for which I performed the calculation without >>> runsp. For this structure, the parameters were chosen to be >>> RMT=5.09, Mt(Ba)=2.25, Rt(Ti)=1.74, Rmt(O)=1.58. This structure is an >>> insulator, I also minimized the parameters for it. >>> >> Are you using the same parameters? What k-points are you using? Did you >> optimize the positions then use them for your supercell? >> >>> * I use WIEN2k version 23.2 with ELPA for calculations >>> * So far I do not use minimization, but I plan to do it after >>> receiving the correct calculation of this structure. >>> * I use iterative diagonalization using the -it flag, on the second loop. >>> >>> I tried to reduce the Ba RMT to 2.1 using -ecut .998, however, >>> this resulted in the error 'no energy limits found'. I have reduced >>> the mixing parameter to case.in up to 0.1, and the Cholesky error >>> appeared again on the third calculation cycle. >>> >> Did you do a fresh initialization with the new RMTs? It should not have >> led to a problem in the first iteration. >> >> DO NOT REDUCE THE MIXING PARAMETER, this is fake information. I do not >> know how many times I have had to repeat this, please read the "Mixing for >> Dummies" pdf. >> >> In a few cases it may be appropriate to do "echo 0.005 > .pratt" for the >> very first iteration only. The mixer uses prior information, and when there >> is none it can be too aggressive. (Starting parameters for optimization and >> fixed-point code are always guesswork.) >> >>> >>> Thank you in advance, >>> With Best Regards, >>> Natalia. >>> >>> On Wed, Mar 27, 2024 at 8:21 PM Laurence Marks <[email protected]> >>> wrote: >>> >>>> You have not provided enough information for a full diagnosis. When >>>> does this occur, right at the beginning? Are you using runsp? How much >>>> vacuum? What RKMAX? Do you have ELPA? What version of Wien2k? K-points? >>>> Minimisation? Which iterative? When are you using the iterative, in the 2nd >>>> cycle? >>>> >>>> Some suggestions: >>>> * Reduce the Ba RMT to 2.1. You may need to use -ecut .998 during >>>> initialization. >>>> * Use a vacuum of at most 1/3 of full unit cell. 20au is often enough, >>>> 30 certainly, 40 is excessive. >>>> * Minimize first you 1x1x15 cell with no vacancy & P4mm symmetry. Check >>>> it is a sensible insulator. If not then everything is wrong. >>>> * Remove, manually the Ti 3d search, as it is less stable. >>>> * Use ELPA not iterative. While iterative may be faster per cycle, it >>>> can lead to more iterations and less stability so the nett is slower. For >>>> certain I would not use it for a surface until I have somewhat converged. >>>> (You have to be in the space of densities where you have ions as against >>>> the initial neutral atoms.) >>>> >>>> -- >>>> Professor Laurence Marks (Laurie) >>>> Northwestern University >>>> www.numis.northwestern.edu >>>> https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en >>>> "Research is to see what everybody else has seen, and to think what >>>> nobody else has thought" Albert Szent-Györgyi >>>> >>>> On Wed, Mar 27, 2024, 21:22 Natalia Andreeva <[email protected]> wrote: >>>> >>>>> Dear Win2k users, >>>>> >>>>> I am trying to calculate a sufficiently large 2x3x15 supercell based >>>>> on a tetragonal barium titanate (BaTiO3) cell. In this calculation, I >>>>> create an oxygen vacancy and a surface. The calculation is successfully >>>>> initialized with the parameters of atomic spheres equal to Rmt(Ba)=2.30, >>>>> Rmt(Ti)=1.82, Rmt(O)=1.65. However, when I run the calculation with PBE, >>>>> iterative diagonalization, an error appears: >>>>> >>>>> ** Error in Parallel LAPW1 >>>>> ** LAPW1 STOPPED >>>>> ** check ERROR FILES! >>>>> Cholesky INFO = 9896 >>>>> 'SECLR4' - POTRF (Scalapack/LAPACK) failed. >>>>> >>>>> I tried to find an answer in WIEN2k's letters – among the suggestions >>>>> was rerun the calculation after setting other initial electron density >>>>> parameters (dstart), changing the radii of atomic spheres, and others, but >>>>> they did not help. What could I do to run this calculation correctly? >>>>> >>>>> >>>>> Thank you in advance, >>>>> Best Regards, >>>>> Natalia >>>>> >>>>> Add reaction >>>>> _______________________________________________ >>>>> 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 >>>>> >>>> _______________________________________________ >>>> 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 >>>> >>> >>> >>> -- >>> Best Regards, >>> Natalia Andreeva. >>> _______________________________________________ >>> 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 >>> >> >> >> -- >> Professor Laurence Marks (Laurie) >> Northwestern University >> Webpage <http://www.numis.northwestern.edu> and Google Scholar link >> <http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en> >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought", Albert Szent-Györgyi >> _______________________________________________ >> 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 >> > > > -- > Best Regards, > Natalia Andreeva. > _______________________________________________ > 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 >
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