Funny: nmix_ph must be < 5. Likely a relic from the past, when there was such a limitation in the mixing algorithm. I think you can safely change it or comment it out (line 355 of PHonon/PH/phq_readin.f90)
Paolo On Tue, Oct 27, 2015 at 11:56 AM, Vic Bermudez <[email protected]> wrote: > Hello All, > > I'm running ph.x in QE vers. 5.0 and having a bit of a convergence > problem. > Reducing the value of alpha_mix(1) from the default value of 0.7 helps, but > if I try to change "nmix_ph" the program crashes immediately with an error > message saying "wrong nmix used". Is this a bug in vers. 5.0, or am I doing > something wrong ? Here's my input file, with the nmix_ph entry commented > out. In case it's significant, the input structure for this calculation was > relaxed using PBE/PAW, and the force and scf convergence criteria were set > at 1.d-5 and 1.d-10 respectively. > > title_line='Phonon calc. ' > &INPUTPH > outdir='/lustre/cmf/scratch/b/bermudez/XX-input', > iverbosity=0, > epsil=.TRUE., > trans=.TRUE., > tr2_ph=1e-14, > alpha_mix(1)=0.3, > ! nmix_ph=6, > max_seconds=8.63900d5, > recover=.false. > / > 0.0 0.0 0.0 > > Thanks in advance for your help. > > > Victor M. Bermudez > E-mail: [email protected] > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
