<div dir="ltr">did you try to run both the scf and the ph.x job with 1 node and 1 proc?</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Aug 26, 2014 at 6:32 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">Yes it is.<br>
<div class=""><br>
Thanks,<br>
<br>
Adib Samin<br>
<br>
<br>
<br>
<br>
<br>
<br>
________________________________________<br>
From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>> on behalf of Vincenzo Verdolino <<a href="mailto:vincenzo.verdolino@gmail.com">vincenzo.verdolino@gmail.com</a>><br>
</div>Sent: Tuesday, August 26, 2014 12:12 PM<br>
<div class="HOEnZb"><div class="h5">To: PWSCF Forum<br>
Subject: Re: [Pw_forum] Ph.x code help<br>
<br>
Quick question<br>
<br>
Is the Pseudo Potential the one suggested in the test input file? I see you are usin a pz one...i don't know but could you double check that??<br>
<br>
Sent from my iPhone<br>
<br>
> On 26/ago/2014, at 17:53, "Samin, Adib J." <<a href="mailto:samin.2@buckeyemail.osu.edu">samin.2@buckeyemail.osu.edu</a>> wrote:<br>
><br>
> Dear Quantum Espresso Users,<br>
><br>
> Thanks again for all your help. I was finally able to run the ph.x code but I am still not generating the dynamical matrix but rather a blank file.<br>
> I have attached the output of the ph.x code for the input files below. Any help on this matter would be appraciated.<br>
><br>
> Atomic displacements:<br>
> There are 2 irreducible representations<br>
><br>
> Representation 1 3 modes -T_2g G_25' G_5+ To be done<br>
><br>
> Representation 2 3 modes -T_1u G_15 G_4- Not done in this run<br>
><br>
> Compute atoms: 1, 2,<br>
><br>
><br>
><br>
> Alpha used in Ewald sum = 0.7000<br>
> PHONON : 0.56s CPU 0.61s WALL<br>
><br>
><br>
><br>
> Representation # 1 modes # 1 2 3<br>
><br>
> Self-consistent Calculation<br>
><br>
> iter # 1 total cpu time : 0.9 secs <a href="http://av.it" target="_blank">av.it</a>.: 5.0<br>
> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.189E-06<br>
><br>
> iter # 2 total cpu time : 1.3 secs <a href="http://av.it" target="_blank">av.it</a>.: 9.5<br>
> thresh= 0.434E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.320E-08<br>
><br>
> iter # 3 total cpu time : 1.7 secs <a href="http://av.it" target="_blank">av.it</a>.: 9.5<br>
> thresh= 0.566E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-10<br>
><br>
> iter # 4 total cpu time : 2.1 secs <a href="http://av.it" target="_blank">av.it</a>.: 8.8<br>
> thresh= 0.528E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-13<br>
><br>
> iter # 5 total cpu time : 2.5 secs <a href="http://av.it" target="_blank">av.it</a>.: 9.4<br>
> thresh= 0.172E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.287E-15<br>
><br>
> End of self-consistent calculation<br>
><br>
> Convergence has been achieved<br>
><br>
> Stopping because representation 2 is not done<br>
><br>
><br>
> Thanks,<br>
><br>
> Adib Samin<br>
><br>
><br>
> Adib Samin<br>
> Postdoc<br>
> The Department of Aerospace and Mechanical Engineering<br>
> The Ohio State University<br>
><br>
><br>
><br>
> ________________________________________<br>
> From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>> on behalf of Samin, Adib J. <<a href="mailto:samin.2@buckeyemail.osu.edu">samin.2@buckeyemail.osu.edu</a>><br>
> Sent: Tuesday, August 26, 2014 11:08 AM<br>
> To: PWSCF Forum<br>
> Subject: Re: [Pw_forum] Ph.x code help<br>
><br>
> Thank you so much for all your help. I was finally able to run the code by reducing the number of processors being used.<br>
> I still have one question however. The si.dynG file I am creating seems to be a blank file. Is that correct?<br>
> I am currently attempting to run dynmat.x to diagonalize the matrix but I am concerned because I don't see the matrix.<br>
><br>
> Thanks,<br>
><br>
> Adib Samin<br>
><br>
><br>
><br>
><br>
><br>
><br>
> ________________________________________<br>
> From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>> on behalf of Vincenzo Verdolino <<a href="mailto:vincenzo.verdolino@gmail.com">vincenzo.verdolino@gmail.com</a>><br>
> Sent: Tuesday, August 26, 2014 10:53 AM<br>
> To: PWSCF Forum<br>
> Subject: Re: [Pw_forum] Ph.x code help<br>
><br>
> 12 pros is fine for the scf but try to change it for ph.x<br>
><br>
> Sent from my iPhone<br>
><br>
>> On 26/ago/2014, at 16:19, "Samin, Adib J." <<a href="mailto:samin.2@buckeyemail.osu.edu">samin.2@buckeyemail.osu.edu</a>> wrote:<br>
>><br>
>> Thank you for your response. I am still getting errors running the code. I am indeed running it in parallel using 12 processors. How do I check for the consistencies mentioned below?<br>
>> Any clarification would be greatly appreciated.<br>
>><br>
>> Thanks,<br>
>><br>
>> Adib Samin<br>
>><br>
>><br>
>><br>
>><br>
>><br>
>><br>
>> ________________________________________<br>
>> From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>> on behalf of Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>><br>
>> Sent: Tuesday, August 26, 2014 9:59 AM<br>
>> To: PWSCF Forum<br>
>> Subject: Re: [Pw_forum] Ph.x code help<br>
>><br>
>> Dear Adib Samin,<br>
>><br>
>> How did you try to run the example, parallellising over the<br>
>> representations/q vectors? If yes, how many MPI tasks did you ask for, how<br>
>> many partitions for the representations/q vectors? Please check whether<br>
>> these are consistent.<br>
>><br>
>> Greetings from Sunny Montrouge,<br>
>><br>
>> apsi<br>
>><br>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
>> Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
>> Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
>> Mobile (F) : <a href="tel:%2B33%20789%2037%2024%2025" value="+33789372425">+33 789 37 24 25</a> (CH) : <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935">+41 79 71 90 935</a><br>
>><br>
>><br>
>>> On Tue, 26 Aug 2014, Samin, Adib J. wrote:<br>
>>><br>
>>><br>
>>> Thank you for your help.<br>
>>><br>
>>> I have attached below the <a href="http://scf.in" target="_blank">scf.in</a> file. I hope that helps in diagnosing the<br>
>>> problem.<br>
>>><br>
>>> &control<br>
>>> calculation='scf'<br>
>>> restart_mode='from_scratch',<br>
>>> pseudo_dir='./'<br>
>>> outdir='/nfs/11/osu7834/'<br>
>>> prefix='SIPH',<br>
>>> /<br>
>>> &system<br>
>>> ibrav=2, celldm(1)=10.20, nat=2, ntyp=1,<br>
>>> ecutwfc =16.0<br>
>>> /<br>
>>> &electrons<br>
>>> conv_thr = 1.0d-9<br>
>>> mixing_beta = 0.7<br>
>>> /<br>
>>> ATOMIC_SPECIES<br>
>>> Si 28.0855 Si.pz-vbc.UPF<br>
>>> ATOMIC_POSITIONS<br>
>>> Si 0.00 0.00 0.00<br>
>>> Si 0.25 0.25 0.25<br>
>>> K_POINTS<br>
>>> 10<br>
>>> 0.1250000 0.1250000 0.1250000 1.00<br>
>>> 0.1250000 0.1250000 0.3750000 3.00<br>
>>> 0.1250000 0.1250000 0.6250000 3.00<br>
>>> 0.1250000 0.1250000 0.8750000 3.00<br>
>>> 0.1250000 0.3750000 0.3750000 3.00<br>
>>> 0.1250000 0.3750000 0.6250000 6.00<br>
>>> 0.1250000 0.3750000 0.8750000 6.00<br>
>>> 0.1250000 0.6250000 0.6250000 3.00<br>
>>> 0.3750000 0.3750000 0.3750000 1.00<br>
>>> 0.3750000 0.3750000 0.6250000 3.00<br>
>>><br>
>>><br>
>>> Thanks,<br>
>>><br>
>>> Adib Samin<br>
>>><br>
>>><br>
>>> Adib Samin<br>
>>><br>
>>> Postdoc<br>
>>><br>
>>> The Department of Aerospace and Mechanical Engineering<br>
>>><br>
>>> The Ohio State University<br>
>>><br>
>>><br>
>>><br>
>>><br>
>>> <br>
>>><br>
>>><br>
>>><br>
>>> ____________________________________________________________________________<br>
>>> From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>> on behalf of<br>
>>> Vincenzo Verdolino <<a href="mailto:vincenzo.verdolino@gmail.com">vincenzo.verdolino@gmail.com</a>><br>
>>> Sent: Tuesday, August 26, 2014 5:38 AM<br>
>>> To: PWSCF Forum<br>
>>> Subject: Re: [Pw_forum] Ph.x code help<br>
>>> Dear,<br>
>>><br>
>>> just make sure you<br>
>>><br>
>>> cp -r -f SIPH.save /nfs/11/osu7834/<br>
>>><br>
>>> sometimes it happens that your outir in the scf calculation is not the same<br>
>>> specified in your ph.x calculation<br>
>>><br>
>>> could you also paste the <a href="http://scf.in" target="_blank">scf.in</a> job file?<br>
>>><br>
>>> thanks<br>
>>><br>
>>> vincenzo<br>
>>><br>
>>><br>
>>> On Mon, Aug 25, 2014 at 10:07 PM, Samin, Adib J.<br>
>>> <<a href="mailto:samin.2@buckeyemail.osu.edu">samin.2@buckeyemail.osu.edu</a>> wrote:<br>
>>><br>
>>> Dear Quantum Espresso users,<br>
>>><br>
>>><br>
>>> I am trying to run the ph.x executable using a simple silicon<br>
>>> example which I found online. I first perform the scf<br>
>>> calculation and save the results and then use the same<br>
>>> outdirectory and prefix when running the ph.x code. However, I<br>
>>> keep getting the same error which says:<br>
>>><br>
>>> 'Error in routine image_q_irr (1):<br>
>>><br>
>>> some images have no rapp'<br>
>>><br>
>>> I have attached the ph input file.<br>
>>><br>
>>> I would really appreciate it if someone can help explain to me<br>
>>> why this is happening.<br>
>>><br>
>>><br>
>>> Phonons of Si at Gamma<br>
>>> &inputph<br>
>>> tr2_ph=1.0d-14,<br>
>>> amass(1)=28.0855,<br>
>>> prefix='SIPH',<br>
>>> outdir='/nfs/11/osu7834/'<br>
>>> fildyn='si.dynG',<br>
>>> /<br>
>>> 0.0 0.0 0.0<br>
>>><br>
>>><br>
>>><br>
>>> Thanks,<br>
>>><br>
>>> Adib Samin<br>
>>><br>
>>><br>
>>><br>
>>><br>
>>> Adib Samin<br>
>>><br>
>>> Postdoc<br>
>>><br>
>>> The Department of Aerospace and Mechanical Engineering<br>
>>><br>
>>> The Ohio State University<br>
>>><br>
>>><br>
>>> _______________________________________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
>> _______________________________________________<br>
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