[Wien] LAPW1 error

[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 <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Riyajul Islam <riyajul80 at 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.tran at tuwien.ac.at<mailto:fabien.tran at 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-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Riyajul Islam <riyajul80 at gmail.com<mailto:riyajul80 at 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.tran at tuwien.ac.at<mailto:fabien.tran at 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-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Riyajul Islam <riyajul80 at gmail.com<mailto:riyajul80 at 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.tran at tuwien.ac.at<mailto:fabien.tran at 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-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Riyajul Islam <riyajul80 at gmail.com<mailto: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
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 --




Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland


Chumukedima, Dimapur
Nagaland 797103, India


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