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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peeyush Kumar Kamlesh <peeyush.physik....@gmail.com> Sent: Monday, August 17, 2020 6:43 PM To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@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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