[Wien] Error in Parallel LAPW1 during mBJ calculations
Peeyush Kumar Kamlesh
peeyush.physik.rku at gmail.com
Mon Aug 17 18:43:49 CEST 2020
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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