[Wien] Cholesky in supercell

[Natalia Andreeva]

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.
* 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.

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
>> _______________________________________________
>> 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
>>
> _______________________________________________
> 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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240401/f8296b30/attachment.htm>