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 > > > > -- > > 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 -- GMX DSL 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