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.t...@tuwien.ac.at
<mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam <riyaju...@gmail.com <mailto:riyaju...@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.t...@tuwien.ac.at
<mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam <riyaju...@gmail.com <mailto:riyaju...@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.t...@tuwien.ac.at <mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam <riyaju...@gmail.com <mailto:riyaju...@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.t...@tuwien.ac.at <mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam <riyaju...@gmail.com <mailto:riyaju...@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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