[Wien] LAPW1 error

[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, <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> on behalf of Riyajul
> Islam <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>
> 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> 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
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>
>
>  --
>
>
>
>
> Riyajul Islam
> Ph.D Scholar
> National Institute of Technology Nagaland
>
>
> Chumukedima, Dimapur
> Nagaland 797103, India
>
>
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> Wien mailing list
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