[Pw_forum] Ph.x code help

[Vincenzo Verdolino]

Dear,


i have run your files on my version and it worked fine. here pasted I just
changed the outdir

&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir='./'
    outdir='./'
    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
Phonons of Si at Gamma
 &inputph
  tr2_ph=1.0d-14,
  amass(1)=28.0855,
  prefix='SIPH',
  outdir='./'
  fildyn='si.dynG',
 /
 0.0 0.0 0.0



Here is my version
espresso/5.0.3-intel13-mvapich2 (means compiled with inter13 and mvapich2

let us know



On Tue, Aug 26, 2014 at 3:05 PM, Samin, Adib J. <samin.2 at buckeyemail.osu.edu
> 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
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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