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
Riyajul Islam mailto:riyaju...@gmail.com>>
*Sent:* Sunday, October 4, 2020 4:25 PM
I have tried many times in new directories.
Better send the whole init package (without clm files), struct, all .in*
files, klist-kgen, and so forth (gzipped).
Best wishes
Lyudmila Dobysheva
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, wrote:
> If not already done, also search for problems/solutions related to SECLR4,
> POTRF, or Scalapack/LAPACK in the WIEN2k mailing
If not already done, also search for problems/solutions related to SECLR4,
POTRF, or Scalapack/LAPACK in the WIEN2k mailing list.
From: Wien on behalf of Riyajul Islam
Sent: Sunday, October 4, 2020 4:25 PM
To: A Mailing list for WIEN2k users
Subject: Re:
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, 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
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
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, wrote:
> More questions:
> At which iteration is it crashing? At the first one or not?
>
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 on behalf of Riyajul Islam
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
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
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
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