[QE-users] GRID setup calculation produces no output, stops early.

[Paolo Giannozzi]

That paper is 11 years old. There is an example of grid phonon calculation
in the examples of the phonon code. Please have a look and try that one
first (report if ti doesn't work)

Paolo

On Tue, Nov 19, 2019 at 5:24 PM M.J. Hutcheon <mjh261 at cam.ac.uk> wrote:

> Dear Q.E community,
>
> I have been attempting to parallelize an electron-phonon calculations
> using irreducible representations as described in
>
> http://users.ictp.it/~pub_off/lectures/lns024/10-giannozzi/10-giannozzi.pdf
>
> However, my grid setup step with start_irr=0 and last_irr=0 produces no
> output and appears to stop early.
>
> Input file:
>
>
>
> &INPUTPH
> outdir='.',
> trans=.true.,
> ldisp=.true.,
> nq1=1,
> nq2=1,
> nq3=1,
> start_irr=0,
> last_irr=0,
> fildvscf='elph_vscf',
> electron_phonon='interpolated',
> /
>
> Output file:
>
> Normal up to printing of the q-points to be calculated, but then just
> stops abruptly before printing anything about the representations to be
> done. The last few lines look like:
>
> Dynamical matrices for ( 1, 1, 1) uniform grid of q-points
> ( 1 q-points):
> N xq(1) xq(2) xq(3)
> 1 0.000000000 0.000000000 0.000000000
>
> Weirdly, I had it working for the same system not too long ago, but it is
> no longer producing the necessary files in _ph0/pwscf.phsave/ directory.
> I've tried a few compilers/versions of q-e (including the developer
> version)/combinations of input parameters with the same results.
>
> Have I made a stupid mistake / has anyone had these problems before?
>
> Thanks for your time,
>
> Michael
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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