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 <[email protected]> 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 >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso [2]) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users [3] > > -- > > 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]) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users [3] 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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