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 <laurence.ma...@gmail.com> 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 <nva...@gmail.com> 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 <laurence.ma...@gmail.com> >> 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 <nva...@gmail.com> 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 >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >> >> >> -- >> Best Regards, >> Natalia Andreeva. >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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 > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Best Regards, Natalia Andreeva.
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html