[Wien] Error in Parallel LAPW1 during mBJ calculations

[Peeyush Kumar Kamlesh]

Thank you so much Sir,
It is working now.

On Mon, Aug 17, 2020 at 10:13 PM Peeyush Kumar Kamlesh <
peeyush.physik.rku at gmail.com> wrote:

> Dear Users,
> Greetings!
> I am using WIEN2k_19.1. I have successfully completed scf calculations
> using WC-GGA potential functional. But when I Use to do the same by
> employing mBJ, then I get following error in lapw1 of the 3rd scf cycle:
> ---------------------------------
> **  LAPW1 STOPPED at Mon Aug 17 21:36:46 IST 2020
> **  check ERROR FILES!
>  Cholesky INFO =            1
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>  Cholesky INFO =            1
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>  Cholesky INFO =            1
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>  Cholesky INFO =            1
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> -------------------------------------------------
>
> case.in1 file is as follows:
> -------------------------------------------------------
> WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
>   7.00     10   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
>   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30     0.0000 CONT 1
>  0   -2.05     0.0010 CONT 1
>  1    0.30     0.0000 CONT 1
>  1   -0.86     0.0010 CONT 1
>   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  2    0.30     0.0010 CONT 1
>  0    0.30     0.0000 CONT 1
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  2    0.30     0.0000 CONT 1
>  2   -1.53     0.0010 CONT 1
>  0    0.30     0.0000 CONT 1
>  0   -0.72     0.0010 CONT 1
>  1    0.30     0.0000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       1.5    38   emin / de (emax=Ef+de) /
> nband #red
> ----------------------------------------
> Although I have successfully completed mBJ calculations of the other
> materials of the same group. But in this I am getting error msg again and
> again. I have also tried it for different values of RKmax ranging from 5-7.
> But the result is the same. Kindly tell me the solution.
> Thanks and Regards
>
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