[Wien] LAPW1 error

[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, <fabien.tran at 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-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>
> 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> on behalf of
>> Riyajul Islam <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>
>> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at 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 at 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 at 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 at 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20201004/ae6f8741/attachment.htm>