[Pw_forum] matdyn.x warning message (Mikiyas Tsegaye)
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri Aug 21 23:04:58 CEST 2009
Hi Mikiyas,
> It is quite large (6 X 6 X 1 grid). Is it OK to email such large number
> of lines to the public forum. Or perhaps a private email?
Please send it to my private mail to keep the forum clean.
Bests,
Eyvaz.
--- On Fri, 8/21/09, Mikiyas Tsegaye <mastermik at gmail.com> wrote:
> From: Mikiyas Tsegaye <mastermik at gmail.com>
> Subject: Re: [Pw_forum] matdyn.x warning message (Mikiyas Tsegaye)
> To: pw_forum at pwscf.org
> Date: Friday, August 21, 2009, 11:40 PM
> Dear Eyvaz,
>
> My q-path is the following: (from matdyn.in input file)
> -----------------------------------
> &input
> asr='simple',
> amass(1)= 12.01,
> flfrc='graphene.fc',
> flfrq='graphene.freq',
> /
> 14
> 0.0 0.0 0.0 0.0
> 0.0 0.1 0.0 0.0
> 0.0 0.2 0.0 0.0
> 0.0 0.3 0.0 0.0
> 0.0 0.4 0.0 0.0
> 0.0 0.5 0.0 0.0
> 0.1 0.1 0.0 0.0
> 0.2 0.2 0.0 0.0
> 0.3 0.3 0.0 0.0
> 0.33 0.33 0.0 0.0
> 0.3 0.3 0.0 0.0
> 0.2 0.2 0.0 0.0
> 0.1 0.1 0.0 0.0
> 0.0 0.0 0.0 0.0
>
> ------------------------------------
>
> How do you want me to send you my force constant file? It
> is quite
> large (6 X 6 X 1 grid). Is it OK to email such large number
> of lines
> to the public forum. Or perhaps a private email?
>
> thank you for your help.
>
> > Dear Friends,
> >
> > I'm trying to plot the phonon dispersion of graphene.
> I have done the
> > dispersions for Silicon, and Germanium, and also for
> Diamond. All of
> > which worked out well. Graphene, however, is giving me
> the following
> > error in the second-to-last matdyn.x step:
> >
> >
> --------------------------------------------------------------------
> > message from routine matdyn
> >
> > Z* not found in file graphene.fc, TO-LO splitting at
> q=0 will be
> > absent
> > A direction for q was not specified: TO-LO splitting
> will be absent
> >
> >
> --------------------------------------------------------------------
> >
> > The dispersion that it then produces looks very jagged
> and the numbers
> > are off. For examples, the acoustic modes don't go to
> zero at the
> > gamma point, and the acoustic and optical branches
> don't touch at the
> > K-point like they're supposed to. I would really
> appreciate any help
> > on this matter. My input file is as follows:
> >
> > -----------------------------------------------
> > # SCF step
> >
> > &control
> > calculation='scf',
> > restart_mode='from_scratch',
> > prefix='graph',
> > tstress=.true.,
> > tprnfor=.true.,
> > pseudo_dir = '$PSEUDO_DIR/',
> > outdir='$TMP_DIR/'
> > /
> > &system
> > ibrav = 0, nat=2, ntyp= 1,
> > ecutwfc = 40.0,
> > ecutrho = 480.0,
> > occupations = 'smearing',
> > smearing = 'gaussian',
> > degauss = 0.02,
> > /
> > &electrons
> > diagonalization = 'cg',
> > conv_thr = 1.0d-6
> > /
> > CELL_PARAMETERS {hexagonal}
> > 4.02 2.321 0.00
> > 4.02 -2.321 0.00
> > 0.00 0.00 69.75
> > ATOMIC_SPECIES
> > C 12.01 C.pz-vbc.UPF
> > ATOMIC_POSITIONS {bohr}
> > C 0.0 0.0 0.0
> > C 2.68 0.0 0.0
> > K_POINTS automatic
> > 16 16 1 0 0 0
> >
> > $PW_COMMAND < graphene.scf.in >
> graphene.scf.out
> >
> > # calculate phonons
> >
> > phonons of graphene
> > &INPUTPH
> > amass(1) = 12.01,
> > outdir = '$TMP_DIR/',
> > prefix = 'graph',
> > tr2_ph = 1.0d-12,
> > fildyn = 'graph.dyn',
> > fildrho = 'graph.rho',
> > ldisp = .true.,
> > lnscf = .true.,
> > nq1 = 16,
> > nq2 = 16,
> > nq3 = 1
> >
> -------------------------------------------------------
> >
> > Am I missing something in my inputs?
> >
> > thank you!
> >
> > - Mikiyas Tsegaye
> > University of Virginia, ECE
> > Charlottesville, VA, USA
> > mst3c at virginia.edu
> >
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Thu, 20 Aug 2009 13:49:31 -0700 (PDT)
> > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> > Subject: Re: [Pw_forum] matdyn.x warning message
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID: <707183.40234.qm at web65704.mail.ac4.yahoo.com>
> > Content-Type: text/plain; charset=iso-8859-1
> >
> > Dear Mikiyas,
> >
> >> Z* not found in file graphene.fc, TO-LO splitting
> at q=0
> >> will be absent
> >> A direction for q was not specified: TO-LO
> splitting will
> >> be absent
> >
> > The first message is just stating that you consider
> graphene as a
> > metallic system for which there is no LO-TO splitting,
> of course.
> >
> > The second message: may be your q-path does not
> contain Gamma point.
> > Anyway, it is harmless in your (metallic) case
> >
> > If you send me your fc-file and q-path, I
> will try to have a look
> > at.
> >
> >> ? ???ecutrho = 480.0,
> > You do not need such high ecutrho as you use
> norm-conserving PsP.
> > Use default value (4*ecutwfc).
> >
> > By the way, did you specify zasr in q2r.in and
> matdyin.in files?
> >
> > Bests,
> > Eyvaz.
> >
> >
> -------------------------------------------------------------------
> > Prof. Eyvaz Isaev,
> > Theoretical Physics Department, Moscow State Institute
> of Steel &
> > Alloys, Russia,
> > Department of Physics, Chemistry, and Biology (IFM),
> Linkoping
> > University, Sweden
> > Condensed Matter Theory Group, Uppsala University,
> Sweden
> > Eyvaz.Isaev at fysik.uu.se,
> isaev at ifm.liu.se,
> eyvaz_isaev at yahoo.com
> >
> >
> > --- On Thu, 8/20/09, Mikiyas Tsegaye <mastermik at gmail.com>
> wrote:
> >
> >
> >>
> >> I'm trying to plot the phonon dispersion of
> graphene. I
> >> have done the?
> >> dispersions for Silicon, and Germanium, and also
> for
> >> Diamond. All of?
> >> which worked out well. Graphene, however, is
> giving me the
> >> following?
> >> error in the second-to-last matdyn.x step:
> >>
> >>
> --------------------------------------------------------------------
> >> message from routine matdyn
> >>
> >> Z* not found in file graphene.fc, TO-LO splitting
> at q=0
> >> will be absent
> >> A direction for q was not specified: TO-LO
> splitting will
> >> be absent
> >>
> >>
> --------------------------------------------------------------------
> >>
> >> The dispersion that it then produces looks very
> jagged and
> >> the numbers?
> >> are off. For examples, the acoustic modes don't go
> to zero
> >> at the?
> >> gamma point, and the acoustic and optical branches
> don't
> >> touch at the?
> >> K-point like they're supposed to. I would really
> appreciate
> >> any help?
> >> on this matter. My input file is as follows:
> >>
> >> -----------------------------------------------
> >> # SCF step
> >>
> >> ? &control
> >> ? ???calculation='scf',
> >> ? ???restart_mode='from_scratch',
> >> ? ???prefix='graph',
> >> ? ???tstress=.true.,
> >> ? ???tprnfor=.true.,
> >> ? ???pseudo_dir = '$PSEUDO_DIR/',
> >> ? ???outdir='$TMP_DIR/'
> >> ? /
> >> ? &system
> >> ? ???ibrav = 0, nat=2, ntyp= 1,
> >> ? ???ecutwfc = 40.0,
> >> ? ???ecutrho = 480.0,
> >> ? ???occupations = 'smearing',
> >> ? ???smearing = 'gaussian',
> >> ? ???degauss = 0.02,
> >> ? /
> >> ? &electrons
> >> ? ???diagonalization = 'cg',
> >> ? ???conv_thr =? 1.0d-6
> >> ? /
> >> CELL_PARAMETERS {hexagonal}
> >> 4.02? 2.321? 0.00
> >> 4.02 -2.321? 0.00
> >> 0.00? 0.00???69.75
> >> ATOMIC_SPECIES
> >> C 12.01 C.pz-vbc.UPF
> >> ATOMIC_POSITIONS {bohr}
> >> C? 0.0? 0.0? 0.0
> >> C? 2.68 0.0? 0.0
> >> K_POINTS automatic
> >> 16 16 1 0 0 0
> >>
> >> $PW_COMMAND < graphene.scf.in >
> graphene.scf.out
> >>
> >> # calculate phonons
> >>
> >> phonons of graphene
> >> &INPUTPH
> >> ? amass(1) = 12.01,
> >> ? outdir = '$TMP_DIR/',
> >> ? prefix = 'graph',
> >> ? tr2_ph = 1.0d-12,
> >> ? fildyn = 'graph.dyn',
> >> ? fildrho = 'graph.rho',
> >> ? ldisp = .true.,
> >> ? lnscf = .true.,
> >> ? nq1 = 16,
> >> ? nq2 = 16,
> >> ? nq3 = 1
> >> ?
> >>
> -------------------------------------------------------
> >>
> >> Am I missing something in my inputs?
> >>
> >> thank you!
> >>
> >> - Mikiyas Tsegaye
> >> University of Virginia, ECE
> >> Charlottesville, VA, USA
> >> mst3c at virginia.edu
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> >
> >
> > ------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> > End of Pw_forum Digest, Vol 26, Issue 58
> > ****************************************
>
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