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

[M.J. Hutcheon]

Dear Paolo, 

Apologies, I should have checked for an example first. I appear to have
it working now. 

Many thanks, 

Michael 

On 2019-11-19 17:16, Paolo Giannozzi wrote: 

> 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 [1] 
>> 
>> 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
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso [2])
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Links:
------
[1]
http://users.ictp.it/~pub_off/lectures/lns024/10-giannozzi/10-giannozzi.pdf
[2] http://www.max-centre.eu/quantum-espresso
[3] https://lists.quantum-espresso.org/mailman/listinfo/users
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