<div dir="ltr"><div>HI Chiara Cignarella,</div><div><br></div><div>Thank you for your response and time. I am running it on cluster and the job file I submitted as following</div><div>%%%%%%%%%%%%%<br></div><div>#!/usr/bin/env bash<br>#SBATCH --job-name=hasanjob<br>#SBATCH --nodes=1 # node count<br>#SBATCH --ntasks-per-node=1 # number of tasks per node<br>#SBATCH --cpus-per-task=24 # cpu-cores per task (>1 if multi-threaded tasks)<br>#SBATCH --mem-per-cpu=5gb # Job memory request<br>#SBATCH --time=600:00:00 # Time limit hrs:min:sec<br>#SBATCH --output=sdc.txt # Standard output and error log<br>#SBATCH --partition=epyc # MOAB/Torque called these queues<br><br>module unload mvapich2<br>module load mvapich2-intel/2.3.5<br>module load quantum-espresso<br><br>pw.x < <a href="http://scf.in">scf.in</a> > scf.out </div><div><br></div><div>%%%%%%%%%%%%%%%%%%%</div><div><br></div><div><br></div><div>Please let me know if you find any mistakes.</div><div><br></div><div>Thank you</div><div><br></div><div>Best</div><div>Md Jahid Hasan<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jun 21, 2023 at 4:05 AM Cignarella Chiara via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div id="m_3022867786215709681divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Jahid,</p>
<p><br>
</p>
<p>this doesn't seems an error due to the input file, which look's good. It seems more a problem of the modules/compilers. Are you running on a cluster? Did you load all the necessary modules before (the same ones you use to compile Quantum Espresso)?</p>
<p><br>
</p>
<p><br>
</p>
<p>Best</p>
<p>Chiara Cignarella</p>
<p>THEOS, EPFL Lausanne</p>
<p>Switzerland<br>
</p>
</div>
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<div id="m_3022867786215709681divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Da:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> per conto di Md. Jahid Hasan Sagor <<a href="mailto:md.sagor@maine.edu" target="_blank">md.sagor@maine.edu</a>><br>
<b>Inviato:</b> mercoledì 21 giugno 2023 00:44:38<br>
<b>A:</b> Quantum ESPRESSO users Forum<br>
<b>Oggetto:</b> [QE-users] Error Message while performing SCF.in</font>
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<div dir="ltr">
<div>Hi,</div>
<div><br>
</div>
<div>Can anyone please help to identify why I am getting an error message while running the
<a href="http://scf.in" target="_blank">scf.in</a> (GaAs)? sdc.txt attached here is the error message. And
<a href="http://scf.in" target="_blank">scf.in</a> is also attached here. I couldn't find my mistakes to prepare the
<a href="http://scf.in" target="_blank">scf.in</a>. Your help is much appreciated.</div>
<div><br>
</div>
<div>Best</div>
<div>Md Jahid Hasan</div>
<div>Mechanical Engineering</div>
<div>University of Maine, USA<br>
</div>
</div>
</div>
</div>
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