Re: [Wien] Error in Parallel LAPW1 during mBJ calculations
Thank you so much Sir, It is working now. On Mon, Aug 17, 2020 at 10:13 PM Peeyush Kumar Kamlesh < peeyush.physik@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= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) > 7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) > 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 00.30 0. CONT 1 > 0 -2.05 0.0010 CONT 1 > 10.30 0. CONT 1 > 1 -0.86 0.0010 CONT 1 > 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 20.30 0.0010 CONT 1 > 00.30 0. CONT 1 > 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 20.30 0. CONT 1 > 2 -1.53 0.0010 CONT 1 > 00.30 0. CONT 1 > 0 -0.72 0.0010 CONT 1 > 10.30 0. CONT 1 > K-VECTORS FROM UNIT:4 -9.0 1.538 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 > ___ Wien mailing list Wien@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
Re: [Wien] Error in Parallel LAPW1 during mBJ calculations
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 on behalf of Peeyush Kumar Kamlesh 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= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0. CONT 1 0 -2.05 0.0010 CONT 1 10.30 0. CONT 1 1 -0.86 0.0010 CONT 1 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 20.30 0.0010 CONT 1 00.30 0. CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 20.30 0. CONT 1 2 -1.53 0.0010 CONT 1 00.30 0. CONT 1 0 -0.72 0.0010 CONT 1 10.30 0. CONT 1 K-VECTORS FROM UNIT:4 -9.0 1.538 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 ___ Wien mailing list Wien@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
Re: [Wien] Error in Parallel LAPW1
Without knowing how you compiled it is hard to be certain. The output indicates a problem in PDSYEVX (looking in the relevant program, seclr4.F. >From a google search of the code, a "-N" indicates an error in the "N" argument, which appears to be DESCZ. This suggests that you may have linked to an inappropriate version of the scalapack libraries. However, this is just a guess and may be wrong, the problem being elsewhere. N.B., your .machines file is odd, both because normally one has multiple cores on a node and because you have not specified the omp_??? variables which are needed for version 19.1. On Mon, Nov 25, 2019 at 12:11 PM Hanning Chen wrote: > Dear WIEN2K developers and users, > > > > I am running the latest WIEN2K_19.1 on a Linux machine with Intel > 19.0.1.144 compiler set and MKL math libraries. > > > > I ran a test on a water molecule, and it passed the serial execution. > > > > However, when I ran it in parallel on two nodes with the following > .machines file: > > > > granularity:1 > > lapw0: machine1 machine2 > > 1:machine1 machine2 > > Extrafine:1 > > > >It crashed with error messages in file “lapw1.error” as > > > > **. Error in Parallel LAPW1’ > > **. LAPW1 STOPPED > > **. Check ERROR FILES! > > SEP INFOR = -21 > > ‘SECLR4’ - SYEVX (Scalapack/LAPACK) failed. > > ‘Unknow’ - Process termination signal received. > > > >Can you please help me fix this problem on the parallel version of > lapw1? > > > > Thanks. > > > > Hanning Chen, Ph.D. > > Department of Chemistry > > American University > > Washington, DC 20016 > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=68wNH5ICtk3YyZuih6hFO4_Mp6BKcymcUGle4kpI5Fg&s=VzbtXmJynIiJ8VpXCYQDPCBuriH9SzN6VyyGH8ONyIg&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=68wNH5ICtk3YyZuih6hFO4_Mp6BKcymcUGle4kpI5Fg&s=82LHlSTkabhCywJQpXTcEDXn6cr3pEfZMKRaFc_3cjY&e= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien@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
