[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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