<div dir="ltr"><div dir="ltr">On Mon, Mar 16, 2020 at 3:07 PM Fariba Islam <<a href="mailto:ezqhaz@gmail.com">ezqhaz@gmail.com</a>> wrote:<br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">No I am using the latest version of quantum espresso. qe 6.5.<br></blockquote><div><br></div><div>I tried v.6.5 with your input and it works</div><div><br></div><div>Paolo</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>On Sunday, March 15, 2020, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" target="_blank">vh261281@dal.ca</a>> wrote:<br><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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May be you are using an older version of QE in which cell_dofree=‘ibrav’ was not implemented?
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<div>Cheers,</div>
<div>Vahid<br>
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<div>Vahid Askarpour<br>
Department of physics and atmospheric science<br>
Dalhousie University<br>
Halifax, NS<br>
Canada</div>
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<div>On Mar 15, 2020, at 6:06 AM, Fariba Islam <<a href="mailto:ezqhaz@gmail.com" target="_blank">ezqhaz@gmail.com</a>> wrote:</div>
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<span style="font-weight:bold;font-size:12px">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div dir="ltr">Hello,
<div>I am following a tutorial and the following code was given there-</div>
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<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> &control</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> calculation = 'vc-relax'</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> prefix = 'Si_exc2'</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> outdir = './tmp/'</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> pseudo_dir = '../pseudo/'</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> etot_conv_thr = 1e-5</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> forc_conv_thr = 1e-4</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New"">/</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New"">&system</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> ibrav=2, celldm(1) =14, </span>
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<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> nat=2, ntyp=1,</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> ecutwfc=30</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New"">/</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New"">&electrons</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> conv_thr=1e-7</span></div>
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<span style="font-family:"Courier New"">/</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New"">&ions</span></div>
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<span style="font-family:"Courier New"">/</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New"">&cell</span></div>
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<span style="font-family:"Courier New""> cell_dofree='ibrav'</span></div>
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<span style="font-family:"Courier New"">/</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New"">ATOMIC_SPECIES</span></div>
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<span style="font-family:"Courier New""> Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF</span></div>
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<span style="font-family:"Courier New""> </span></p>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New"">ATOMIC_POSITIONS (alat)</span></div>
<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> Si 0.00 0.00 0.00 0 0 0 </span>
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<div style="margin:0in 0in 0.0001pt;font-size:10.5pt;font-family:Consolas">
<span style="font-family:"Courier New""> Si 0.25 0.25 0.25 0 0 0</span></div>
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<span style="font-family:"Courier New"">K_POINTS (automatic)</span></div>
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<span style="font-family:"Courier New""> 4 4 4 0 0 0</span></div>
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<div style="margin:0in 0in 0.0001pt;font-size:10.5pt"><font face="verdana, sans-serif">I get the following error in CRASH-</font></div>
<div><span><image.png></span><br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>