[Pw_forum] Ph.x code help

[Samin, Adib J.]

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

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________________________________
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<http://scf.in> job file?

thanks

vincenzo


On Mon, Aug 25, 2014 at 10:07 PM, Samin, Adib J. <samin.2 at buckeyemail.osu.edu<mailto: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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