Thank you. That makes sense. Eleni

Quoting Vahid Askarpour <vh261...@dal.ca>: > 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, 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 > > > _______________________________________________ > 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