<div dir="ltr"><div>Dear Mohammed</div><div><br></div><div> You need to specify ibrav which is equal to 2 (FCC bravais lattice).<br></div><div>add to &SYSTEM BLOCK :<br></div><div> a = 4.0495800000</div><div> ibrav = 2</div><div> occupations = 'smearing'<br> smearing = 'cold'</div><div>and remove entirely CELL_PARAMETERS BLock or comment all the last lines of CELL_PARAMETERS BLOCK. Remove also Set continue_zero_ibrav=.TRUE. line from thermo_control file.</div><div>Run your calculations again.It shall work.</div><div>Hope this solved your problem</div><div>Dr. Benamrani Ammar</div><div>Mohammed EL Bachir El Ibrahimi university,</div><div>Department of Science and Technology<br></div><div>Bordj Bou Arréridj - Algeria<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mer. 15 nov. 2023 à 12:00, <<a href="mailto:thermo_pw-forum-request@lists.quantum-espresso.org">thermo_pw-forum-request@lists.quantum-espresso.org</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send Thermo_pw-forum mailing list submissions to<br>
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1. Elastci constant of Al (Mohamed Elfatih Daoud)<br>
<br>
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----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 14 Nov 2023 12:07:54 +0000<br>
From: Mohamed Elfatih Daoud <<a href="mailto:100061429@ku.ac.ae" target="_blank">100061429@ku.ac.ae</a>><br>
To: "<a href="mailto:thermo_pw-forum@lists.quantum-espresso.org" target="_blank">thermo_pw-forum@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:thermo_pw-forum@lists.quantum-espresso.org" target="_blank">thermo_pw-forum@lists.quantum-espresso.org</a>><br>
Subject: [Thermo_pw-forum] Elastci constant of Al<br>
Message-ID: <<a href="mailto:2dc7c25b674a4b4986b1ddc5d2e346e7@ku.ac.ae" target="_blank">2dc7c25b674a4b4986b1ddc5d2e346e7@ku.ac.ae</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hello,<br>
<br>
<br>
I am trying to calculate the elastic constants of Al but I keep getting the following error:<br>
<br>
Error in routine thermo_readin (19):<br>
reading input_thermo namelist<br>
<br>
Input file:<br>
&CONTROL<br>
calculation = 'scf'<br>
outdir = './out/'<br>
prefix = 'Al'<br>
restart_mode='from_scratch'<br>
pseudo_dir = '/l/proj/kunf0049/Daoud/Al/PP/'<br>
<br>
/<br>
&SYSTEM<br>
ecutwfc = 3.0000000000d+01<br>
ibrav= 0,<br>
nat = 4<br>
ntyp = 1<br>
<br>
/<br>
&ELECTRONS<br>
conv_thr = 8.0000000000d-8<br>
<br>
/<br>
ATOMIC_SPECIES<br>
Al 26.981538 Al.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS crystal<br>
Al 0.0000000000 0.0000000000 0.0000000000<br>
Al 0.0000000000 0.5000000000 0.5000000000<br>
Al 0.5000000000 0.0000000000 0.5000000000<br>
Al 0.5000000000 0.5000000000 0.0000000000<br>
K_POINTS automatic<br>
8 8 8 0 0 0<br>
CELL_PARAMETERS (alat)<br>
4.043508862 0.000000000 0.000000000<br>
0.000000000 4.043508862 0.000000000<br>
0.000000000 0.000000000 4.043508862<br>
<br>
thermo_control:<br>
&INPUT_THERMO<br>
what='mur_lc_elastic_constants',<br>
frozen_ions=.TRUE.<br>
Set continue_zero_ibrav=.TRUE.<br>
/<br>
<br>
Your immediate response will be much appreciated<br>
<br>
<br>
<br>
<br>
Mohamed E.Daoud<br>
<br>
Ph.D. Candidate<br>
<br>
Department of Physics, College of Arts and Sciences<br>
<br>
Khalifa University<br>
<br>
P O Box 127788, Abu Dhabi, UAE<br>
<br>
100061429@ku.ac.a<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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</blockquote></div>