[Wien] LAPW1 error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sun Oct 4 21:38:39 CEST 2020
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 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
> <mailto: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
> <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 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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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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