Dear Eleni, Did you use ibrav=0? If so, then you need to use q_in_band_form=.false. q_in_cryst_coord=.true.

You can get the path using Xcrysden Best, Saif Ullah Departamento de Física Instituto de Ciências Exatas - ICE Universidade Federal de Juiz de Fora - UFJF Juiz de Fora - MG - Brazil - CEP 36036-330 sul...@fisica.ufjf.br Cell# +55 32 9110-7851 https://www.researchgate.net/profile/Saif_Ullah41 On Mon, Feb 19, 2018 at 10:29 AM, <elch...@auth.gr> wrote: > > Thank you Vahid Askarpour. > > I have two questions: > > a) Is there a problem if I don't specify amass? > > b) I have already done this procedure using the following files: > > ph.x: > > &inputph > prefix = 'Si', > epsil = .false., > fildyn = 'diam.dyn', > ldisp = .true. > fildvscf = 'dvscf' > nq1=6, > nq2=6, > nq3=1, > tr2_ph = 1.0d-12, > recover = .true. > / > > This run ok > > q2r.in: > > &input > fildyn='diam.dyn', > flfrc='Si.rc' > / > > This run ok > > matdyn.in: > > &input > flfrc='Si.rc', > flfrq='Si.freq', > q_in_band_form=.true. > / > 4 > gG 50 > X 50 > M 50 > gG 8 > > And I got the following error: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%% > Error in routine find_bz_type (1): > Wrong ibrav > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%% > > Is it possible that this is because I messed up the names of the > files, or do I need to include explicitly the coordinates of the high > symmetry points? > > > Regards > > Eleni > > > > > Quoting Vahid Askarpour <vh261...@dal.ca>: > > > Once you get all the .dyn files from the ph.x run, use the following > > input to q2r.x to get the force constants: > > > > &input > > fildyn=’Si.dyn', zasr='simple', flfrc=’Si.ifc2’ > > / > > > > Then use the following input to matdyn.x: > > > > &input > > asr='simple', amass(1)= 28.0855 > > flfrc=’Si.ifc2', flfrq=’Si.freq', q_in_band_form=.true. > > / > > 6 ! number of high-symmetry points > > 0.0 0.0 0.0 200 > > 0.0 0.0 1.0 200 > > etc. > > > > The coordinates of the high symmetry points should be in cartesian > > coordinates. 200 points will be calculated for each segment. The > > phonon dispersion is in the .gp output file. > > > > Cheers, > > > > Vahid > > > > Vahid Askarpour > > Department of Physics and Atmospheric Science > > Dalhousie University, > > Halifax, NS, Canada > > > >> On Feb 19, 2018, at 4:54 AM, elch...@auth.gr wrote: > >> > >> Hello all, > >> > >> I am using ph.x to get the phonon frequencies and dynamical matrices > >> for an epw.x calculation, however, I would like to plot my phonon > >> dispersions from the ph.x calculation for far, as for example is shown > >> in > >> > >> http://epw.org.uk/Documentation/B-dopedDiamond > >> > >> I am lost as to how I can do that. My ph.x file is as follows, > >> > >> &inputph > >> prefix = 'Si', > >> epsil = .false., > >> fildyn = 'diam.dyn', > >> ldisp = .true. > >> fildvscf = 'dvscf' > >> nq1=6, > >> nq2=6, > >> nq3=1, > >> tr2_ph = 1.0d-12, > >> recover = .true. > >> / > >> > >> Do I need to use q2r.x and matdyn.x to the files for plotting? > >> > >> > >> Thank you > >> > >> > >> > >> -- > >> 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 > > > > -- > 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 >

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