1. You could use the ibrav=0 results. In the matdyn.in, do not use gG 50 X 50 M 50 gG 8
Instead, explicitly give the coordinates of each high-symmetry point in cartesian. 2. Four days sounds like a long time unless you are running on few nodes. If a run takes several days, you can break it up into several parts using start_q and last_q. 3. I am not sure if specifying the high-symmetry points by just using their labels in matdyn.in will work for ibrav=6. It might. Cheers, Vahid > On Feb 19, 2018, at 2:27 PM, elch...@auth.gr wrote: > > > Ok, I am confused again. > > I used ibrav=0 in the scf run that eventually gave me the error in matdyn.x. > > I am running it again. This time I've used, > > ----------------- > ibrav = 6, > celldm(1) = [..] > celldm(3) = [..] > ------------------ > > in the scf. It's good to know if this is more possible to work as ph.x > takes about 4 days. > > > Eleni > > > > Quoting Lorenzo Paulatto <paul...@gmail.com>: > >> On 02/19/2018 03:14 PM, Saif Ullah wrote: >>> Dear Eleni, >>> >>> Did you use ibrav=0? If so, then you need to use q_in_band_form=.false. >>> q_in_cryst_coord=.true. >>> >> Neither of these two bits of advice is correct: >> >> 1. q_in_band_form can be used with ibrav=0 as usual, and works just as >> well as long as you specify the point coordinates >> 2. there is no specific reason to use crystal coordinates with ibrav=0, >> you can, as usual, but by no mean you "need to" >> >> >> kind regards >> >> >> -- >> Lorenzo Paulatto - Paris >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Eleni Chatzikyriakou > Computational Physics lab > Aristotle University of Thessaloniki > elch...@auth.gr - tel:+30 2310 998109 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum