[Wien] LAPW1 error

[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 to Fe2Ni, which seems very odd.


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Riyajul Islam <riyajul80 at 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