[Pw_forum] phonon errors (vtmtrinh at caltech.edu)

[Mikiyas Tsegaye]

On Oct 7, 2009, at 3:24 AM, pw_forum-request at pwscf.org wrote:

>
> Message: 7
> Date: Wed, 7 Oct 2009 00:07:18 -0700 (PDT)
> From: vtmtrinh at caltech.edu
> Subject: [Pw_forum] phonon errors
> To: pw_forum at pwscf.org
> Message-ID:
> 	<2940.137.78.73.28.1254899238.squirrel at webmail.caltech.edu>
> Content-Type: text/plain;charset=iso-8859-1
>
> Dear PWSCF Users,
>
> I have 2 questions:
>
> 1. I did a test phonon calculation for Si bulk, 2atom-cell, following
> example_06.  I first did an scf calculation with k-point mesh  
> 10x10x10 Si.
> Next, I wanted to do a phonon calculation along [001] direction (i.e  
> q=0,
> q=0.1, 0.2,...).  If I specified 'ldisp=.true.', it was supposed to do
> nscf calculation and then phonon calculation in a series.  However, it
> stopped with errors.  When I checked the output file, after it had
> finished calculation at Gamma point and nscf calculations, when it  
> entered
> the phonon calculations for q !=0, it stopped with the error:
>     task #         8
>     from openfilq : error #         1
>     file si.wfc not found
> The run is supposed to run continously as I specified ldisp=.true.   
> Now
> suddenly, it stopped with that error, so I could not understand  
> why.  When
> I tried with different q-point mesh, e.g. 4x4x4.  I ahd the same  
> problem.
>
> Here is my input for the phonon calculation:
>
> phonons of Si bulk
> &inputph
>  tr2_ph=1.0d-14,
>  prefix='si',
>  ldisp=.true.,
>  nq1=1, nq2=1, nq3=10   !(or nq1=4, nq2=4, nq3=4 for second test)
>  amass(1)=28.086,
>  outdir='./',
>  fildyn='si.dyn',
> /
>
> 2. If I run each single q-point,i.e. did scf, then Gamma  
> calculation, then
> nscf and phonon calculation for each single q-point, it was fine. I
> obtained 6 dyn files for 6 q-points from 0 to 0.5. However, I had  
> problem
> when I used q2r.x.  In the input file, q2r.in, if I specified the q- 
> point
> mesh: 1 1 10, and below it I provided a list of 6 dyn files that I
> calculated above, I got an error:
>
>  task #         0
>     from init : error #         1
>     q not allowed
>
> I am not sure what is the correct input for the q-point mesh in q2r.in
> that I should use in this case.
>
> Below is my q2r.in:
>
> &input
>   fildyn='si.dyn', zasr='crystal', flfrc='si.fc'
> /
> 1 1 10
> 6
> si.dyn1
> si.dyn2
> si.dyn3
> si.dyn4
> si.dyn5
> si.dyn5
>
> I am using QE version 4.0.3.
>
> Thank you very much,
>
> MyTrinh
> JPL/CakTech
>
>
>

Dear,

It is essentially complaining that the data from your first pw.x run  
is not found in the outdir under that prefix ("si"). Have you checked  
that the outdir matches in both input files? Also, you can manually  
make sure that Si.wfc does exist in the outdir. Another helpful thing  
to do is to clear the outdir before you do these runs.

- Mikiyas Tsegaye
University of Virginia
Charlottesville, VA, USA
mastermik at gmail.com