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<p>Hello,</p>
<p><br>
</p>
<p>I am trying to calculate the elastic constant of Al using Thermo.pw. I keep getting the error :
<br>
</p>
<p></p>
<div><b>Error in routine initialize_elastic_cons (1):<br>
Laue class not available</b></div>
<div><b><br>
</b></div>
<div>I use ibrav = 2 because Al is FCC . I got this suggestions message in the output file when I run the calculations :
<br>
</div>
<div>
<div><b>D_3d (-3m) is incompatible with the face centered cubic Bravais lattice<br>
It is compatible with the <br>
</b></div>
<b>hexagonal Bravais lattice; ibrav= 4</b>
<div><b> trigonal Bravais lattice; ibrav= 5<br>
trigonal Bravais lattice; ibrav= -5<br>
You might want to change the Bravais lattice. </b></div>
<div><b><br>
</b></div>
<div>These suggestion are confusing because Al is FCC. Here are my input files details :
<br>
</div>
<div><br>
</div>
<div><b><u>Input file </u></b>: <br>
</div>
<div><br>
</div>
<div>
<div>&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= 2,<br>
celldm(1)= 7.641124<br>
nat = 4<br>
ntyp = 1<br>
<br>
/<br>
&ELECTRONS<br>
conv_thr = 8.0000000000d-8 <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</div>
<div><br>
</div>
</div>
<div><u><b>thermo_control : <br>
</b></u></div>
<div><u><b><br>
</b></u></div>
<div>
<div>&INPUT_THERMO<br>
what='scf_elastic_constants',<br>
frozen_ions=.TRUE.<br>
/</div>
<div><b></b>Your immediate response will be much appreciated<b></b><br>
</div>
<br>
</div>
<div><br>
</div>
</div>
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<p><b><span style="color:rgb(0,111,201)">Mohamed E.Daoud</span></b></p>
<p>Ph.D. Candidate </p>
<p>Department of Physics, College of Arts and Sciences </p>
<p>Khalifa University </p>
<p>P O Box 127788, Abu Dhabi, UAE</p>
<p>100061429@ku.ac.a</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Thermo_pw-forum <thermo_pw-forum-bounces@lists.quantum-espresso.org> on behalf of benamrani, ammar <ammar.benamrani@univ-bba.dz><br>
<b>Sent:</b> Thursday, November 16, 2023 12:34:13 AM<br>
<b>To:</b> thermo_pw-forum@lists.quantum-espresso.org<br>
<b>Subject:</b> [*Newsletter*] Re: [Thermo_pw-forum] Thermo_pw-forum Digest, Vol 25, Issue 1</font>
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<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>
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Today's Topics:<br>
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1. Elastci constant of Al (Mohamed Elfatih Daoud)<br>
<br>
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----------------------------------------------------------------------<br>
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Message: 1<br>
Date: Tue, 14 Nov 2023 12:07:54 +0000<br>
From: Mohamed Elfatih Daoud <<a href="mailto:100061429@ku.ac.ae">100061429@ku.ac.ae</a>><br>
To: "<a href="mailto:thermo_pw-forum@lists.quantum-espresso.org">thermo_pw-forum@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:thermo_pw-forum@lists.quantum-espresso.org">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">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>
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