I did search in the wien2k mailing list. The suggestions given there is related to case.struct and case.in1 files.
On Sun, 4 Oct 2020, 7:59 pm Tran, Fabien, <fabien.t...@tuwien.ac.at> wrote: > 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> > 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> on behalf of >> Riyajul Islam <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> >> 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> on behalf of >> Riyajul Islam <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> >> 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> on behalf of >> Riyajul Islam <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 >> 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 >> 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 >> 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 > 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 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