[Pw_forum] phonon errors

[Miguel Martínez]

Dear Mytrinh,

As far as I know, q2r.x requires a regular mesh (i.e. 4 4 4), and that
would explain why it's crashing in your second question. Regarding your
first crash, I'd make sure outdirs are identical in both the pw.x and
ph.x inputs and then check why ph.x can't read the files in the outdir
specified to pw.x.



On Wed, 7 Oct 2009 00:07:18 -0700 (PDT) vtmtrinh at caltech.edu wrote:
> 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
> 
> 
> 
> 
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-- 
----------------------------------------
Miguel Martínez Canales
   Condensed Matter Physics Dpt.
   UPV/EHU
   Faculty of Science and Technology
   Apdo. 644
   48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326
----------------------------------------

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