If not already done, also search for problems/solutions related to SECLR4, POTRF, or Scalapack/LAPACK in the WIEN2k mailing list.
________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Riyajul Islam <riyaju...@gmail.com> Sent: Sunday, October 4, 2020 4:25 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error I have tried many times in new directories. Most probably i have to install scalapack/lapack and recompile wien2k again. On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, <fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>> wrote: As I said, it works for me. Using your first struct file and executing init_lapw -b -sp runsp_lapw -ec 0.0001 -cc 0.0001 -NI the calculation finishes properly. Is it really not working if you follow this same procedure in a new directory? If not, maybe there is a problem/bug with your installed Scalapack/LAPACK library? From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Riyajul Islam <riyaju...@gmail.com<mailto:riyaju...@gmail.com>> Sent: Sunday, October 4, 2020 3:43 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error It crashes during the 1st iteration. Error occurs in non-parallel calculation also. I'm using the 19.2 version of wien2k. I ran other structures and it works fine. On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, <fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>> wrote: More questions: At which iteration is it crashing? At the first one or not? Is it crashing also in non-parallel calculation? Which WIEN2k version are you using? One remark: This second structure corresponds to FeNi, while the first one was for Fe2Ni. From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Riyajul Islam <riyaju...@gmail.com<mailto:riyaju...@gmail.com>> Sent: Sunday, October 4, 2020 2:58 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error Calculations details spin-polarized PBE functional RKmax= changed from 5-9 After initialization, I tried running the command runsp_lapw -p -ec 0.0001 -cc 0.0001 -NI I tried with another bct structure of FeNi ( case.struct and case.in1 files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402 On Sun, 4 Oct 2020 at 18:13, Tran, Fabien <fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>> wrote: Hi, I can not reproduce this error, at least not with default parameters and PBE functional. You need to provide more information like the functional, spin-polarized or non-spin-polarized, the command that you executed, etc. Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, which seems very odd. From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Riyajul Islam <riyaju...@gmail.com<mailto:riyaju...@gmail.com>> Sent: Sunday, October 4, 2020 10:26 AM To: A Mailing list for WIEN2k users Subject: [Wien] LAPW1 error Dear WIEN2k users, I am trying to run scf on FeNi fct structure. while running I am getting the error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 ** check ERROR FILES! Cholesky INFO = 262 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Here I have attached the case.struct and case.in1 files. Any help would be gratefully appreciated. Many thanks in advance. Regards -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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 -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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
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