[Pw_forum] Ph.x code help

[Vincenzo Verdolino]

12 pros is fine for the scf but try to change it for ph.x

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> On 26/ago/2014, at 16:19, "Samin, Adib J." <samin.2 at buckeyemail.osu.edu> wrote:
> 
> 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? 
> Any clarification would be greatly appreciated.
> 
> Thanks,
> 
> Adib Samin
> 
> 
> 
> 
> 
> 
> ________________________________________
> From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> Sent: Tuesday, August 26, 2014 9:59 AM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Ph.x code help
> 
> 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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