[Wien] Cholesky in supercell

Wed Apr 3 12:22:19 CEST 2024

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 <nvandr at gmail.com> 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 <laurence.marks at 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 <nvandr at 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.marks at 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 <nvandr at 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
>>>>> _______________________________________________
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>>>>>
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>>>
>>>
>>> --
>>> Best Regards,
>>> Natalia Andreeva.
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
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>>>
>>
>>
>> --
>> 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 at 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 at 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
>
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