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 > > -- > NEU: FreePhone - kostenlos mobil telefonieren und surfen! > Jetzt informieren: http://www.gmx.net/de/go/freephone > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- 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 -------------- next part -------------- An HTML attachment was scrubbed... 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