<div dir="ltr">Dear,<div><br></div><div><br></div><div>i have run your files on my version and it worked fine. here pasted I just changed the outdir</div><div><br></div><div><div>&control</div><div> calculation='scf'</div>
<div> restart_mode='from_scratch',</div><div> pseudo_dir='./'</div><div> outdir='./'</div><div> prefix='SIPH',</div><div> /</div><div> &system </div><div> ibrav=2, celldm(1)=10.20, nat=2, ntyp=1,</div>
<div> ecutwfc =16.0</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0d-9</div><div> mixing_beta = 0.7</div><div> /</div><div>ATOMIC_SPECIES</div><div> Si 28.0855 Si.pz-vbc.UPF</div><div>ATOMIC_POSITIONS</div>
<div> Si 0.00 0.00 0.00 </div><div> Si 0.25 0.25 0.25 </div><div>K_POINTS</div><div> 10</div><div> 0.1250000 0.1250000 0.1250000 1.00</div><div> 0.1250000 0.1250000 0.3750000 3.00</div><div> 0.1250000 0.1250000 0.6250000 3.00</div>
<div> 0.1250000 0.1250000 0.8750000 3.00</div><div> 0.1250000 0.3750000 0.3750000 3.00</div><div> 0.1250000 0.3750000 0.6250000 6.00</div><div> 0.1250000 0.3750000 0.8750000 6.00</div><div> 0.1250000 0.6250000 0.6250000 3.00</div>
<div> 0.3750000 0.3750000 0.3750000 1.00</div><div> 0.3750000 0.3750000 0.6250000 3.00</div><div>Phonons of Si at Gamma</div><div> &inputph</div><div> tr2_ph=1.0d-14,</div><div> amass(1)=28.0855,</div>
<div> prefix='SIPH',</div><div> outdir='./'</div><div> fildyn='si.dynG',</div><div> /</div><div> 0.0 0.0 0.0</div></div><div><br></div><div><br></div><div><br></div><div>Here is my version</div>
<div>espresso/5.0.3-intel13-mvapich2 (means compiled with inter13 and mvapich2<br></div><div><br></div><div>let us know</div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Aug 26, 2014 at 3:05 PM, Samin, Adib J. <span dir="ltr"><<a href="mailto:samin.2@buckeyemail.osu.edu" target="_blank">samin.2@buckeyemail.osu.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr" style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Thank you for your help.<br>
</p>
<p>I have attached below the <a href="http://scf.in" target="_blank">scf.in</a> file. I hope that helps in diagnosing the problem. <br>
</p>
<pre style="word-wrap:break-word;white-space:pre-wrap">&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir='./'
outdir='/nfs/11/osu7834/'
prefix='SIPH',
/
&system
ibrav=2, celldm(1)=10.20, nat=2, ntyp=1,
ecutwfc =16.0
/
&electrons
conv_thr = 1.0d-9
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 28.0855 Si.pz-vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00<br></pre><div class="">
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<p>Thanks,</p>
<p>Adib Samin</p>
<p><br>
</p>
<div dir="ltr" style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;background-color:rgb(255,255,255)">
<div name="divtagdefaultwrapper">
<p style="font-size:13px;font-family:Tahoma">Adib Samin</p>
<p style="font-size:13px;font-family:Tahoma">Postdoc</p>
<p style="font-size:13px;font-family:Tahoma">The Department of Aerospace and Mechanical Engineering</p>
<p style="font-size:13px;font-family:Tahoma">The Ohio State University <br>
</p>
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<p style="font-size:13px;font-family:Tahoma"> </p>
<p style="font-size:13px;font-family:Tahoma"> </p>
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<hr style="display:inline-block;width:98%">
<div dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>> on behalf of Vincenzo Verdolino <<a href="mailto:vincenzo.verdolino@gmail.com" target="_blank">vincenzo.verdolino@gmail.com</a>><br>
<b>Sent:</b> Tuesday, August 26, 2014 5:38 AM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] Ph.x code help</font>
<div> <br>
</div>
</div><div><div class="h5">
<div>
<div dir="ltr">Dear,
<div><br>
</div>
<div><br>
</div>
<div>just make sure you</div>
<div><br>
</div>
<div>cp -r -f SIPH.save /nfs/11/osu7834/</div>
<div><br>
</div>
<div>sometimes it happens that your outir in the scf calculation is not the same specified in your ph.x calculation</div>
<div><br>
</div>
<div>could you also paste the <a href="http://scf.in" target="_blank">scf.in</a> job file?</div>
<div><br>
</div>
<div>thanks</div>
<div><br>
</div>
<div>vincenzo</div>
</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Mon, Aug 25, 2014 at 10:07 PM, Samin, Adib J. <span dir="ltr">
<<a href="mailto:samin.2@buckeyemail.osu.edu" target="_blank">samin.2@buckeyemail.osu.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr" style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Dear Quantum Espresso users,<br>
</p>
<p><br>
</p>
<p>I am trying to run the ph.x executable using a simple silicon example which I found online. I first perform the scf calculation and save the results and then use the same outdirectory and prefix when running the ph.x code. However, I keep getting the same
error which says:<br>
</p>
<p>'Error in routine image_q_irr (1):<br>
</p>
<p> some images have no rapp'<br>
</p>
<p>I have attached the ph input file.<br>
</p>
<p>I would really appreciate it if someone can help explain to me why this is happening.<br>
</p>
<p><br>
</p>
<pre style="word-wrap:break-word;white-space:pre-wrap">Phonons of Si at Gamma
&inputph
tr2_ph=1.0d-14,
amass(1)=28.0855,
prefix='SIPH',
outdir='/nfs/11/osu7834/'
fildyn='si.dynG',
/
0.0 0.0 0.0<br></pre>
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<p>Thanks,</p>
<p>Adib Samin<br>
</p>
<p><br>
</p>
<p style="font-size:13px;font-family:Tahoma"> </p>
<p style="font-size:13px;font-family:Tahoma">Adib Samin</p>
<p style="font-size:13px;font-family:Tahoma">Postdoc</p>
<p style="font-size:13px;font-family:Tahoma">The Department of Aerospace and Mechanical Engineering</p>
<p style="font-size:13px;font-family:Tahoma">The Ohio State University <br>
</p>
</div>
</div>
</div>
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