[Wien] Error in Parallel LAPW1 during mBJ calculations

[Tran, Fabien]

Hi,

Try to make the transition from WC to mBJ smoother by using PRATT in case.inm with a small mixing factor like 0.10. Use also 0.10 in case.inm_vresp. Start the mBJ calculation with the files case.clmsum, case.vrespsum and case.r2v from WC. Supposing that it works, the SCF convergence will be very slow.


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peeyush Kumar Kamlesh <peeyush.physik.rku at gmail.com>
Sent: Monday, August 17, 2020 6:43 PM
To: wien-request at zeus.theochem.tuwien.ac.at; wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Error in Parallel LAPW1 during mBJ calculations

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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