<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Hi </div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
That same problem happens to me with version 19.1 and 19.2 for some basic structures (for instance Li Im-3m) using ifort 2018, that doesn't happen with gfortran for version 18 or 19. I do not know why. But when it happens, I use the .machines file and set the
omp_global to 1 and run in parallel. The error no longer appears. Apparently, there is a problem with the OMP_NUM_THREADS variable. If during installation of Wien2k the system detects 2 cores, but you set it<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;"> 4
or 8, those kinds of errors show up. In my case, I have 4 cores in a laptop. If I set it to 4 the problem shows up every time a SCF is executed. Then I set to 2 and works fine for most structures but in some fails. In those cases I create the .machines and
set omp_global to 1 and no error is issued.</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;"><br>
</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Hope this helps</div>
<div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div id="Signature">
<div>
<div id="divtagdefaultwrapper" style="font-size:12pt; color:#000000; background-color:#FFFFFF; font-family:Calibri,Arial,Helvetica,sans-serif">
<div style="font-family:Tahoma; font-size:13px">
<div>
<div><font size="2">Dr. Israel Pérez</font>
<div><font size="2"><br>
</font></div>
<div>
<div>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;text-align:justify">
<font size="2">Institute of Engineering and Technology</font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;text-align:justify">
<font size="2">Department of Physics and Mathematics, </font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;text-align:justify">
<font size="2">Universidad Autónoma de Ciudad Juárez </font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;"><font size="2">Av. del Charro 450 Nte., Col. Partido Romero, </font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;"><font size="2">Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310</font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;"><font size="2">Tel: +52 (656) 688 4887</font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;"><font size="2"><br>
</font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;"><font size="2">National Council of Science and Technology</font></p>
<div>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;text-align:justify">
<font size="2">Insurgentes Sur No. 1582, </font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;text-align:justify">
<font size="2">Col. Crédito Constructor, C.P. 03940</font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;text-align:justify">
<font size="2">Del. Benito Juárez, México D. F.</font></p>
</div>
</div>
<div style="font-size:13px; font-family:Tahoma"></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Sunday, October 4, 2020 1:38 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] LAPW1 error</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">How do you compile wien2k ?<br>
<br>
ifort or gfortran ? Which version ?<br>
<br>
Could it be that your compiler was upgraded and you must recompile ?<br>
<br>
In any case recompile, maybe with -O1 or even -O0 -C<br>
<br>
Am 04.10.2020 um 16:32 schrieb Riyajul Islam:<br>
> I did search in the wien2k mailing list. The suggestions given there is <br>
> related to case.struct and case.in1 files.<br>
> <br>
> On Sun, 4 Oct 2020, 7:59 pm Tran, Fabien, <fabien.tran@tuwien.ac.at <br>
> <<a href="mailto:fabien.tran@tuwien.ac.at">mailto:fabien.tran@tuwien.ac.at</a>>> wrote:<br>
> <br>
> If not already done, also search for problems/solutions related to<br>
> SECLR4, POTRF, or Scalapack/LAPACK in the WIEN2k mailing list.<br>
> <br>
> <br>
> ------------------------------------------------------------------------<br>
> *From:* Wien <wien-bounces@zeus.theochem.tuwien.ac.at<br>
> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf of<br>
> Riyajul Islam <riyajul80@gmail.com <<a href="mailto:riyajul80@gmail.com">mailto:riyajul80@gmail.com</a>>><br>
> *Sent:* Sunday, October 4, 2020 4:25 PM<br>
> *To:* A Mailing list for WIEN2k users<br>
> *Subject:* Re: [Wien] LAPW1 error<br>
> I have tried many times in new directories. Most probably i have to<br>
> install scalapack/lapack and recompile wien2k again.<br>
> <br>
> On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, <fabien.tran@tuwien.ac.at<br>
> <<a href="mailto:fabien.tran@tuwien.ac.at">mailto:fabien.tran@tuwien.ac.at</a>>> wrote:<br>
> <br>
> As I said, it works for me. Using your first struct file and<br>
> 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<br>
> new directory?<br>
> If not, maybe there is a problem/bug with your installed<br>
> Scalapack/LAPACK library?<br>
> <br>
> <br>
> From: Wien <wien-bounces@zeus.theochem.tuwien.ac.at<br>
> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf of<br>
> Riyajul Islam <riyajul80@gmail.com <<a href="mailto:riyajul80@gmail.com">mailto: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<br>
> non-parallel calculation also. I'm using the 19.2 version of<br>
> wien2k. I ran other structures and it works fine.<br>
> <br>
> <br>
> On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien,<br>
> <fabien.tran@tuwien.ac.at <<a href="mailto:fabien.tran@tuwien.ac.at">mailto: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<br>
> was for Fe2Ni.<br>
> <br>
> <br>
> From: Wien <wien-bounces@zeus.theochem.tuwien.ac.at<br>
> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf of<br>
> Riyajul Islam <riyajul80@gmail.com <<a href="mailto:riyajul80@gmail.com">mailto: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<br>
> -ec 0.0001 -cc 0.0001 -NI<br>
> <br>
> I tried with another bct structure of FeNi ( case.struct and<br>
> case.in1 files are attached), mentioned in the<br>
> paper 10.1103/PhysRevB.90.014402<br>
> <br>
> On Sun, 4 Oct 2020 at 18:13, Tran, Fabien<br>
> <fabien.tran@tuwien.ac.at <<a href="mailto:fabien.tran@tuwien.ac.at">mailto:fabien.tran@tuwien.ac.at</a>>> wrote:<br>
> Hi,<br>
> <br>
> I can not reproduce this error, at least not with default<br>
> parameters and PBE functional.<br>
> You need to provide more information like the functional,<br>
> spin-polarized or non-spin-polarized,<br>
> the command that you executed, etc.<br>
> Besides, are you sure that your structure is correct? It<br>
> corresponds to Fe2Ni, which seems very odd.<br>
> <br>
> <br>
> From: Wien <wien-bounces@zeus.theochem.tuwien.ac.at<br>
> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf of<br>
> Riyajul Islam <riyajul80@gmail.com <<a href="mailto:riyajul80@gmail.com">mailto: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<br>
> 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>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">mailto:Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
> <br>
> <br>
> --<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>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">mailto:Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">mailto:Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">mailto:Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
WWW: <br>
<a href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------">http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------</a>
<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</div>
</span></font></div>
</body>
</html>