[Pw_forum] Strange band structure diagram
Lun Yue
lyue at gmx.net
Mon Feb 21 13:01:53 CET 2011
Hello Claudia:
It works. Thanks a lot!
Best regards,
Lun Yue
-------- Original-Nachricht --------
> Datum: Sun, 20 Feb 2011 18:33:00 -0600
> Von: Claudia Loyola <claudial.81 at gmail.com>
> An: PWSCF Forum <pw_forum at pwscf.org>
> Betreff: Re: [Pw_forum] Strange band structure diagram
> Hi,
>
> if your question is for the overlap between the bands, in the input file
> for
> band.x executable, add this line:
>
> no_overlap=.true.,
>
> regards,
> Claudia Loyola
>
> On Sun, Feb 20, 2011 at 5:45 PM, Lun Yue <lyue at gmx.net> wrote:
>
> > Dear pwscf users,
> >
> > I did some calculations about bulk TiO2 rutile and got a really strange
> > band structure diagram:
> > http://img840.imageshack.us/i/rutilebands.png/
> >
> > I checked the input files but could not find the problem, please help me
> in
> > figuring out it.
> >
> >
> > Best regards,
> > Lun Yue
> >
> > My input files:
> >
> > ======= rutile.scf.in ===============
> >
> > &control
> > calculation = 'scf',
> > prefix = 'rutile_scf',
> > verbosity = 'default',
> > /
> > &system
> > ibrav = 6,
> > celldm(1) = 8.680890966,
> > celldm(3) = 0.64394729330137,
> > nat = 6,
> > ntyp = 2,
> > ecutwfc = 40,
> > ecutrho = 400,
> > occupations = 'fixed',
> > nbnd = 40,
> > /
> > &electrons
> > conv_thr = 1.0e-09,
> > electron_maxstep = 100,
> > mixing_beta = 0.3,
> > conv_thr = 1.0e-08,
> > mixing_mode = 'plain',
> > /
> >
> > ATOMIC_SPECIES
> > O 15.999 O.pbe-van_ak.UPF
> > Ti 47.867 Ti.pbe-sp-van_ak.UPF
> > ATOMIC_POSITIONS (angstrom)
> > Ti 0.00000000 0.00000000 0.00000000
> > Ti 2.29686500 2.29686500 1.47906000
> > O 1.40246577 1.40246577 0.00000000
> > O -1.40246577 -1.40246577 0.00000000
> > O 3.69933077 0.89439923 1.47906000
> > O 0.89439923 3.69933077 1.47906000
> > K_POINTS (automatic)
> > 6 6 6 0 0 0
> >
> >
> >
> > ========= rutile.bands.in =============
> >
> > &control
> > calculation = 'bands',
> > prefix = 'rutile_scf',
> > verbosity = 'default',
> > /
> > &system
> > ibrav = 6,
> > celldm(1) = 8.680890966,
> > celldm(3) = 0.64394729330137,
> > nat = 6,
> > ntyp = 2,
> > ecutwfc = 40,
> > ecutrho = 400,
> > occupations = 'fixed',
> > nbnd = 40,
> > /
> > &electrons
> > conv_thr = 1.0e-09,
> > electron_maxstep = 100,
> > mixing_beta = 0.3,
> > conv_thr = 1.0e-08,
> > mixing_mode = 'plain',
> > /
> >
> > ATOMIC_SPECIES
> > O 15.999 O.pbe-van_ak.UPF
> > Ti 47.867 Ti.pbe-sp-van_ak.UPF
> > ATOMIC_POSITIONS (angstrom)
> > Ti 0.00000000 0.00000000 0.00000000
> > Ti 2.29686500 2.29686500 1.47906000
> > O 1.40246577 1.40246577 0.00000000
> > O -1.40246577 -1.40246577 0.00000000
> > O 3.69933077 0.89439923 1.47906000
> > O 0.89439923 3.69933077 1.47906000
> > K_POINTS crystal
> > 60
> > 0.5000000000 0.0000000000 0.5000000000 1.0
> > 0.4750000000 0.0000000000 0.4750000000 1.0
> > 0.4500000000 0.0000000000 0.4500000000 1.0
> > 0.4250000000 0.0000000000 0.4250000000 1.0
> > 0.4000000000 0.0000000000 0.4000000000 1.0
> > 0.3750000000 0.0000000000 0.3750000000 1.0
> > 0.3500000000 0.0000000000 0.3500000000 1.0
> > 0.3250000000 0.0000000000 0.3250000000 1.0
> > 0.3000000000 0.0000000000 0.3000000000 1.0
> > 0.2750000000 0.0000000000 0.2750000000 1.0
> > 0.2500000000 0.0000000000 0.2500000000 1.0
> > 0.2250000000 0.0000000000 0.2250000000 1.0
> > 0.2000000000 0.0000000000 0.2000000000 1.0
> > 0.1750000000 0.0000000000 0.1750000000 1.0
> > 0.1500000000 0.0000000000 0.1500000000 1.0
> > 0.1250000000 0.0000000000 0.1250000000 1.0
> > 0.1000000000 0.0000000000 0.1000000000 1.0
> > 0.0750000000 0.0000000000 0.0750000000 1.0
> > 0.0500000000 0.0000000000 0.0500000000 1.0
> > 0.0250000000 0.0000000000 0.0250000000 1.0
> > 0.0000000000 0.0000000000 0.0000000000 1.0
> > 0.0000000000 0.0454545455 0.0000000000 1.0
> > 0.0000000000 0.0909090909 0.0000000000 1.0
> > 0.0000000000 0.1363636364 0.0000000000 1.0
> > 0.0000000000 0.1818181818 0.0000000000 1.0
> > 0.0000000000 0.2272727273 0.0000000000 1.0
> > 0.0000000000 0.2727272727 0.0000000000 1.0
> > 0.0000000000 0.3181818182 0.0000000000 1.0
> > 0.0000000000 0.3636363636 0.0000000000 1.0
> > 0.0000000000 0.4090909091 0.0000000000 1.0
> > 0.0000000000 0.4545454545 0.0000000000 1.0
> > 0.0000000000 0.5000000000 0.0000000000 1.0
> > 0.0454545455 0.5000000000 0.0000000000 1.0
> > 0.0909090909 0.5000000000 0.0000000000 1.0
> > 0.1363636364 0.5000000000 0.0000000000 1.0
> > 0.1818181818 0.5000000000 0.0000000000 1.0
> > 0.2272727273 0.5000000000 0.0000000000 1.0
> > 0.2727272727 0.5000000000 0.0000000000 1.0
> > 0.3181818182 0.5000000000 0.0000000000 1.0
> > 0.3636363636 0.5000000000 0.0000000000 1.0
> > 0.4090909091 0.5000000000 0.0000000000 1.0
> > 0.4545454545 0.5000000000 0.0000000000 1.0
> > 0.5000000000 0.5000000000 0.0000000000 1.0
> > 0.5000000000 0.5000000000 0.0294117647 1.0
> > 0.5000000000 0.5000000000 0.0588235294 1.0
> > 0.5000000000 0.5000000000 0.0882352941 1.0
> > 0.5000000000 0.5000000000 0.1176470588 1.0
> > 0.5000000000 0.5000000000 0.1470588235 1.0
> > 0.5000000000 0.5000000000 0.1764705882 1.0
> > 0.5000000000 0.5000000000 0.2058823529 1.0
> > 0.5000000000 0.5000000000 0.2352941176 1.0
> > 0.5000000000 0.5000000000 0.2647058824 1.0
> > 0.5000000000 0.5000000000 0.2941176471 1.0
> > 0.5000000000 0.5000000000 0.3235294118 1.0
> > 0.5000000000 0.5000000000 0.3529411765 1.0
> > 0.5000000000 0.5000000000 0.3823529412 1.0
> > 0.5000000000 0.5000000000 0.4117647059 1.0
> > 0.5000000000 0.5000000000 0.4411764706 1.0
> > 0.5000000000 0.5000000000 0.4705882353 1.0
> > 0.5000000000 0.5000000000 0.5000000000 1.0
> >
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>
>
>
> --
> Claudia Loyola Canales
> Postdoc in Computational Physics
> Iowa State University
> Iowa, USA
> www.lpmd.cl/claudial
> <http://www.lpmd.cl/claudial>www.lpmd.cl
> http://cosmic.mse.iastate.edu/
> www.gnm.cl
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