a) If you skip amass, I think the codes use the mass in the previous runs.
b) Did you use ibrav=0 in the scf run? The high-symmetry points you defined are for ibrav=2. Otherwise, just specify the coordinates explicitly. Cheers, Vahid > On Feb 19, 2018, at 9:29 AM, [email protected] 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 <[email protected]>: > >> 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, [email protected] 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 >>> [email protected] - tel:+30 2310 998109 >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Eleni Chatzikyriakou > Computational Physics lab > Aristotle University of Thessaloniki > [email protected] - tel:+30 2310 998109 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
