<div dir="auto">Thanks for reply<div dir="auto"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jul 2, 2020, 12:37 PM Saibabu Madas <<a href="mailto:Saibabu.Madas@eli-alps.hu">Saibabu.Madas@eli-alps.hu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p>Dear Neelam Swarnkar,</p>
<p><br>
</p>
<p>I believe the space between "dim" and " =" in the phonopy command is causing the error. Please try the following command:</p>
<p>"phonopy --qe -d --dim="2 1 1" -c <a href="http://filename.in" target="_blank" rel="noreferrer">filename.in</a>"<br>
</p>
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<div id="m_-4711985958430308275divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users-bounces@lists.quantum-espresso.org</a>> on behalf of Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank" rel="noreferrer">neelamswarnkar35@gmail.com</a>><br>
<b>Sent:</b> Thursday, July 2, 2020 7:00<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] supercell</font>
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<div>Dear expert and all</div>
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<div>I am making a supercell of dim 2 1 1, i already installed phonopy-2.6.0 version , but it is showing me an error.</div>
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<div>this is my input file <br>
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<div>&control<br>
calculation = 'scf',<br>
prefix = '2d_exc1',<br>
outdir = './tmp/'<br>
pseudo_dir = './'<br>
<br>
<br>
/<br>
&system<br>
ibrav = 0,<br>
celldm(1)= 23.1132402,<br>
celldm(3)= 1.016106614,<br>
nat = 12, <br>
ntyp = 2,<br>
ecutwfc = 27,<br>
ecutrho = 136<br>
<br>
/<br>
&electrons<br>
mixing_beta = 0.6<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
<br>
<br>
ATOMIC_POSITIONS crystal<br>
Zn 1.000000 0.866025 1.016107<br>
Zn 1.016107 1.000000 0.866025<br>
Zn 0.866025 1.016107 1.000000<br>
Zn -0.366025 -0.500000 -0.516107<br>
Zn -0.516107 -0.366025 -0.500000<br>
Zn -0.500000 -0.516107 -0.366025<br>
Sb -1.000000 -0.866025 -1.016107<br>
Sb -1.016107 -1.000000 -0.866025<br>
Sb -0.866025 -1.016107 -1.000000<br>
Sb 0.366025 0.500000 0.516107<br>
Sb 0.516107 0.366025 0.500000<br>
Sb 0.500000 0.516107 0.366025<br>
<br>
<br>
K_POINTS (automatic)<br>
<br>
4 4 4 0 0 0<br>
<br>
<br>
CELL_PARAMETERS angstrom<br>
<br>
12.2309951090 0.0000000000 0.0000000000<br>
-6.1154975550 10.5923524780 0.0000000000<br>
0.0000000000 0.0000000000 12.4279950260<br>
<br>
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<div>I don't know what's wrong in my input file.<br>
</div>
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