<div dir="auto">I did search in the wien2k mailing list. The suggestions given there is related to case.struct and case.in1 files.</div><br><div class="gmail_quote"><div dir="ltr">On Sun, 4 Oct 2020, 7:59 pm Tran, Fabien, <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr" style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>If not already done, also search for problems/solutions related to SECLR4, POTRF, or Scalapack/LAPACK in the WIEN2k mailing list.<br>
</p>
<p><br>
</p>
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<hr style="display:inline-block;width:98%">
<div id="m_928317389763152823divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Riyajul Islam <<a href="mailto:riyajul80@gmail.com" target="_blank" rel="noreferrer">riyajul80@gmail.com</a>><br>
<b>Sent:</b> Sunday, October 4, 2020 4:25 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] LAPW1 error</font>
<div> </div>
</div>
<div>
<div dir="auto">I have tried many times in new directories. Most probably i have to install scalapack/lapack and recompile wien2k again.</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank" rel="noreferrer">fabien.tran@tuwien.ac.at</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
As I said, it works for me. Using your first struct file and executing<br>
init_lapw -b -sp<br>
runsp_lapw -ec 0.0001 -cc 0.0001 -NI<br>
the calculation finishes properly.<br>
Is it really not working if you follow this same procedure in a new directory?<br>
If not, maybe there is a problem/bug with your installed Scalapack/LAPACK library?<br>
<br>
<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Riyajul Islam <<a href="mailto:riyajul80@gmail.com" rel="noreferrer noreferrer" target="_blank">riyajul80@gmail.com</a>><br>
Sent: Sunday, October 4, 2020 3:43 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] LAPW1 error<br>
<br>
<br>
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.<br>
<br>
<br>
On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, <<a href="mailto:fabien.tran@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">fabien.tran@tuwien.ac.at</a>> wrote:<br>
More questions:<br>
At which iteration is it crashing? At the first one or not?<br>
Is it crashing also in non-parallel calculation?<br>
Which WIEN2k version are you using?<br>
<br>
One remark:<br>
This second structure corresponds to FeNi, while the first one was for Fe2Ni.<br>
<br>
<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Riyajul Islam <<a href="mailto:riyajul80@gmail.com" rel="noreferrer noreferrer" target="_blank">riyajul80@gmail.com</a>><br>
Sent: Sunday, October 4, 2020 2:58 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] LAPW1 error<br>
<br>
Calculations details <br>
spin-polarized<br>
PBE functional<br>
RKmax= changed from 5-9<br>
After initialization, I tried running the command runsp_lapw -p -ec 0.0001 -cc 0.0001 -NI<br>
<br>
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<br>
<br>
On Sun, 4 Oct 2020 at 18:13, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">fabien.tran@tuwien.ac.at</a>> wrote:<br>
Hi,<br>
<br>
I can not reproduce this error, at least not with default parameters and PBE functional.<br>
You need to provide more information like the functional, spin-polarized or non-spin-polarized,<br>
the command that you executed, etc. <br>
Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, which seems very odd.<br>
<br>
<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Riyajul Islam <<a href="mailto:riyajul80@gmail.com" rel="noreferrer noreferrer" target="_blank">riyajul80@gmail.com</a>><br>
Sent: Sunday, October 4, 2020 10:26 AM<br>
To: A Mailing list for WIEN2k users<br>
Subject: [Wien] LAPW1 error<br>
<br>
Dear WIEN2k users,<br>
I am trying to run scf on FeNi fct structure. while running I am getting the error<br>
<br>
** Error in Parallel LAPW1<br>
** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020<br>
** check ERROR FILES!<br>
Cholesky INFO = 262<br>
'SECLR4' - POTRF (Scalapack/LAPACK) failed.<br>
<br>
Here I have attached the case.struct and case.in1 files.<br>
<br>
Any help would be gratefully appreciated. Many thanks in advance.<br>
<br>
Regards<br>
<br>
-- <br>
Riyajul Islam<br>
Ph.D Scholar<br>
National Institute of Technology Nagaland<br>
Chumukedima, Dimapur<br>
Nagaland 797103, India<br>
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-- <br>
<br>
<br>
<br>
<br>
Riyajul Islam<br>
Ph.D Scholar<br>
National Institute of Technology Nagaland<br>
<br>
<br>
Chumukedima, Dimapur<br>
Nagaland 797103, India <br>
<br>
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