Re: [Wien] LAPW1 error

2020-10-04 Thread Peter Blaha
How do you compile wien2k ? ifort or gfortran ? Which version ? Could it be that your compiler was upgraded and you must recompile ? In any case recompile, maybe with -O1 or even -O0 -C Am 04.10.2020 um 16:32 schrieb Riyajul Islam: I did search in the wien2k mailing list. The suggestions

Re: [Wien] LAPW1 error

2020-10-04 Thread Lyudmila Dobysheva
Riyajul Islam mailto:riyaju...@gmail.com>> *Sent:* Sunday, October 4, 2020 4:25 PM I have tried many times in new directories. Better send the whole init package (without clm files), struct, all .in* files, klist-kgen, and so forth (gzipped). Best wishes Lyudmila Dobysheva

Re: [Wien] LAPW1 error

2020-10-04 Thread Riyajul Islam
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, wrote: > If not already done, also search for problems/solutions related to SECLR4, > POTRF, or Scalapack/LAPACK in the WIEN2k mailing

Re: [Wien] LAPW1 error

2020-10-04 Thread Tran, Fabien
If not already done, also search for problems/solutions related to SECLR4, POTRF, or Scalapack/LAPACK in the WIEN2k mailing list. From: Wien on behalf of Riyajul Islam Sent: Sunday, October 4, 2020 4:25 PM To: A Mailing list for WIEN2k users Subject: Re:

Re: [Wien] LAPW1 error

2020-10-04 Thread Riyajul Islam
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, 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

Re: [Wien] LAPW1 error

2020-10-04 Thread Tran, Fabien
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

Re: [Wien] LAPW1 error

2020-10-04 Thread Riyajul Islam
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, wrote: > More questions: > At which iteration is it crashing? At the first one or not? >

Re: [Wien] LAPW1 error

2020-10-04 Thread Tran, Fabien
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 on behalf of Riyajul Islam

Re: [Wien] LAPW1 error

2020-10-04 Thread Riyajul Islam
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

Re: [Wien] LAPW1 error

2020-10-04 Thread Tran, Fabien
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

[Wien] LAPW1 error

2020-10-04 Thread Riyajul Islam
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