No I am using the latest version of quantum espresso. qe 6.5.<br><br>On Sunday, March 15, 2020, Vahid Askarpour <<a href="mailto:vh261281@dal.ca">vh261281@dal.ca</a>> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;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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<span style="font-family:"Courier New"">  &control</span></div>
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<span style="font-family:"Courier New"">    calculation = 'vc-relax'</span></div>
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<span style="font-family:"Courier New"">    prefix = 'Si_exc2'</span></div>
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<span style="font-family:"Courier New"">    outdir = './tmp/'</span></div>
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<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>
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<span style="font-family:"Courier New"">    forc_conv_thr = 1e-4</span></div>
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<span style="font-family:"Courier New"">/</span></div>
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<span style="font-family:"Courier New"">&system</span></div>
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<span style="font-family:"Courier New"">    ibrav=2, celldm(1) =14, </span>
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<span style="font-family:"Courier New"">    nat=2, ntyp=1,</span></div>
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<span style="font-family:"Courier New"">    ecutwfc=30</span></div>
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<span style="font-family:"Courier New"">/</span></div>
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<span style="font-family:"Courier New"">&electrons</span></div>
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<span style="font-family:"Courier New"">    conv_thr=1e-7</span></div>
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<span style="font-family:"Courier New"">/</span></div>
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<span style="font-family:"Courier New"">&ions</span></div>
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<span style="font-family:"Courier New"">/</span></div>
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<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>
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<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"">ATOMIC_POSITIONS (alat)</span></div>
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<span style="font-family:"Courier New""> Si 0.00 0.00 0.00 0 0 0 </span>
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<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>
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