[Pw_forum] Ph.x code help

[Ari P Seitsonen]

Dear Adib Samin,

   How did you try to run the example, parallellising over the 
representations/q vectors? If yes, how many MPI tasks did you ask for, how 
many partitions for the representations/q vectors? Please check whether 
these are consistent.

     Greetings from Sunny Montrouge,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Tue, 26 Aug 2014, Samin, Adib J. wrote:

> 
> Thank you for your help.
> 
> I have attached below the scf.in file. I hope that helps in diagnosing the
> problem. 
> 
> &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
> 
> 
> Thanks,
> 
> Adib Samin
> 
> 
> Adib Samin
> 
> Postdoc
> 
> The Department of Aerospace and Mechanical Engineering
> 
> The Ohio State University 
> 
> 
> 
> 
> ​ 
> 
>  
> 
> ____________________________________________________________________________
> From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of
> Vincenzo Verdolino <vincenzo.verdolino at gmail.com>
> Sent: Tuesday, August 26, 2014 5:38 AM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Ph.x code help  
> Dear,
> 
> just make sure you
> 
> cp -r -f SIPH.save /nfs/11/osu7834/
> 
> sometimes it happens that your outir in the scf calculation is not the same
> specified in your ph.x calculation
> 
> could you also paste the scf.in job file?
> 
> thanks
> 
> vincenzo
> 
> 
> On Mon, Aug 25, 2014 at 10:07 PM, Samin, Adib J.
> <samin.2 at buckeyemail.osu.edu> wrote:
>
>       Dear Quantum Espresso users,
> 
>
>       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:
>
>       'Error in routine image_q_irr (1):
>
>         some images have no rapp'
>
>       I have attached the ph input file.
>
>       I would really appreciate it if someone can help explain to me
>       why this is happening.
> 
> 
> 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
> 
> 
>
>       Thanks,
>
>       Adib Samin
> 
>
>        
>
>       Adib Samin
>
>       Postdoc
>
>       The Department of Aerospace and Mechanical Engineering
>
>       The Ohio State University 
> 
> 
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> 
>