[Pw_forum] Strange band structure diagram
Claudia Loyola
claudial.81 at gmail.com
Mon Feb 21 01:33:00 CET 2011
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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