Dear Zahra, Your system must be periodic in order to calculate the electronic bands. I visualize it in GDIS and it is no periodic. To be periodic (in Z) you must remove the hydrogen (to get match).
Also, the CNT is a 1D system, so, the bandline path are only in one direction. My suggestion: 1-) remove all the hydrogens. 2-) rearrange your atoms in order to get the CNT centered in the box. 3-) Adjust the Z size of the box to get a periodic system 4-) Do only geometry optimizations, and, for the optimized geometry calculate the electronic properties. []'s, Camps On Mon, Dec 21, 2015 at 5:24 AM, Zahra Talebi <[email protected]> wrote: > hi every body > I am working on carbon nanotube. I runed the fdf file with sista which I > would bring it at the end of this e-mail but it didn`t get converged. does > any body knows the problem? > here is my fdf file > > SystemName nanotube > > SystemLabel cnt70 > > NumberOfAtoms 98 > > NumberOfSpecies 2 > > %block ChemicalSpeciesLabel > 1 6 C # Species index, atomic number, species label > 2 1 H > %endblock ChemicalSpeciesLabel > > LatticeConstant 1 Ang ## This is only valid for graphene case > > %block LatticeVectors > 30 0.000000 0.00000 > 0.0000 30.000 0.00000 > 0.00000 0.00 35.000000 > %endblock LatticeVectors > > AtomicCoordinatesFormat Ang > > %block AtomicCoordinatesAndAtomicSpecies > 0.0000000000 2.7412404500 -0.0002134000 1 > 1.1900622800 2.4702312900 0.7102282600 1 > 2.1402203900 1.7101089400 -0.0002226100 1 > 2.6702229700 0.6100571700 0.7102144500 1 > 2.6702236500 -0.6100564400 -0.0002101200 1 > 2.1402206800 -1.7101085000 0.7102263700 1 > 1.1900621700 -2.4702313500 -0.0002245400 1 > 0.0000000000 -2.7412399700 0.7102170700 1 > -1.1900621700 -2.4702313500 -0.0002245400 1 > -2.1402206800 -1.7101085000 0.7102263700 1 > -2.6702236500 -0.6100564400 -0.0002101200 1 > -2.6702229700 0.6100571700 0.7102144500 1 > -2.1402203900 1.7101089300 -0.0002226100 1 > -1.1900622700 2.4702312900 0.7102282600 1 > 1.1900621700 2.4702313500 2.1297755100 1 > 2.6702236500 0.6100564400 2.1297899300 1 > 2.1402203900 -1.7101089300 2.1297774300 1 > 0.0000000000 -2.7412404500 2.1297866400 1 > -2.1402203900 -1.7101089400 2.1297774300 1 > -2.6702236500 0.6100564400 2.1297899300 1 > -1.1900621700 2.4702313500 2.1297755100 1 > 0.0000000000 2.7412399700 2.8402171100 1 > 2.1402206800 1.7101085000 2.8402264100 1 > 2.6702229700 -0.6100571700 2.8402144900 1 > 1.1900622700 -2.4702312900 2.8402283000 1 > -1.1900622700 -2.4702312900 2.8402283000 1 > -2.6702229700 -0.6100571700 2.8402144900 1 > -2.1402206800 1.7101085000 2.8402264100 1 > 0.0000000000 2.7412404500 4.2597867000 1 > 1.1900622800 2.4702312900 4.9702283600 1 > 2.1402203900 1.7101089400 4.2597774900 1 > 2.6702229700 0.6100571700 4.9702145500 1 > 2.6702236500 -0.6100564400 4.2597899800 1 > 2.1402206800 -1.7101085000 4.9702264700 1 > 1.1900621700 -2.4702313500 4.2597755600 1 > 0.0000000000 -2.7412399700 4.9702171700 1 > -1.1900621700 -2.4702313500 4.2597755600 1 > -2.1402206800 -1.7101085000 4.9702264700 1 > -2.6702236500 -0.6100564400 4.2597899800 1 > -2.6702229700 0.6100571700 4.9702145500 1 > -2.1402203900 1.7101089300 4.2597774900 1 > -1.1900622700 2.4702312900 4.9702283600 1 > 1.1900621700 2.4702313500 6.3897756100 1 > 2.6702236500 0.6100564400 6.3897900300 1 > 2.1402203900 -1.7101089300 6.3897775300 1 > 0.0000000000 -2.7412404500 6.3897867400 1 > -2.1402203900 -1.7101089400 6.3897775300 1 > -2.6702236500 0.6100564400 6.3897900300 1 > -1.1900621700 2.4702313500 6.3897756100 1 > 0.0000000000 2.7412399700 7.1002172100 1 > 2.1402206800 1.7101085000 7.1002265100 1 > 2.6702229700 -0.6100571700 7.1002145900 1 > 1.1900622700 -2.4702312900 7.1002284000 1 > -1.1900622700 -2.4702312900 7.1002284000 1 > -2.6702229700 -0.6100571700 7.1002145900 1 > -2.1402206800 1.7101085000 7.1002265100 1 > 0.0000000000 2.7412404500 8.5197868000 1 > 1.1900622800 2.4702312900 9.2302284600 1 > 2.1402203900 1.7101089400 8.5197775900 1 > 2.6702229700 0.6100571700 9.2302146500 1 > 2.6702236500 -0.6100564400 8.5197900800 1 > 2.1402206800 -1.7101085000 9.2302265700 1 > 1.1900621700 -2.4702313500 8.5197756600 1 > 0.0000000000 -2.7412399700 9.2302172700 1 > -1.1900621700 -2.4702313500 8.5197756600 1 > -2.1402206800 -1.7101085000 9.2302265700 1 > -2.6702236500 -0.6100564400 8.5197900800 1 > -2.6702229700 0.6100571700 9.2302146500 1 > -2.1402203900 1.7101089300 8.5197775900 1 > -1.1900622700 2.4702312900 9.2302284600 1 > 1.1900621700 2.4702313500 10.6497757100 1 > 2.6702236500 0.6100564400 10.6497901300 1 > 2.1402203900 -1.7101089300 10.6497776300 1 > 0.0000000000 -2.7412404500 10.6497868400 1 > -2.1402203900 -1.7101089400 10.6497776300 1 > -2.6702236500 0.6100564400 10.6497901300 1 > -1.1900621700 2.4702313500 10.6497757100 1 > 0.0000000000 2.7412399700 11.3602173100 1 > 2.1402206800 1.7101085000 11.3602266100 1 > 2.6702229700 -0.6100571700 11.3602146900 1 > 1.1900622700 -2.4702312900 11.3602285000 1 > -1.1900622700 -2.4702312900 11.3602285000 1 > -2.6702229700 -0.6100571700 11.3602146900 1 > -2.1402206800 1.7101085000 11.3602266100 1 > 0.0000000000 2.7412404500 -1.0902134000 2 > 2.1402203900 1.7101089400 -1.0902134000 2 > 2.6702236500 -0.6100564400 -1.0902134000 2 > 1.1900621700 -2.4702313500 -1.0902134000 2 > -1.1900621700 -2.4702313500 -1.0902134000 2 > -2.6702236500 -0.6100564400 -1.0902134000 2 > -2.1402203900 1.7101089300 -1.0902134000 2 > 0.0000000000 2.7412399700 12.4502173100 2 > 2.1402206800 1.7101085000 12.4502266100 2 > 2.6702229700 -0.6100571700 12.4502146900 2 > 1.1900622700 -2.4702312900 12.4502285000 2 > -1.1900622700 -2.4702312900 12.4502285000 2 > -2.6702229700 -0.6100571700 12.4502146900 2 > -2.1402206800 1.7101085000 12.4502266100 2 > %endblock AtomicCoordinatesAndAtomicSpecies > > XC.functional GGA > XC.authors PBE > > %block kgrid_Monkhorst_Pack > 2 0 0 0.0 > 0 2 0 0.0 > 0 0 2 0.0 > %endblock kgrid_Monkhorst_Pack > > %block PAO.BasisSizes > C DZP > H DZP > %endblock PAO.BasisSizes > > MeshCutoff 400.0 Ry > > %block ProjectedDensityOfStates > -10.00 8.00 0.08 5000 eV > %endblock ProjectedDensityOfStates > > > # WriteBands True > # BandLinesScale ReciprocalLatticeVectors # Default > Value > # %block BandLines > 1 0.0000000000 1.0000000000 0.0000000000 X > 60 0.0000000000 0.0000000000 0.0000000000 GAMMA > 60 0.0000000000 0.0000000000 1.0000000000 Z > 60 0.0000000000 1.0000000000 0.0000000000 X > # %endblock BandLines > > > DM.Tolerance 0.0001 # Tolerance in maximum difference > > #DM.NumberPulay 4 > > SolutionMethod Diagon # OrderN or Diagon > #DM.UseSaveDM T > #MD.UseSaveXV T > #UseSaveData T > DM.MixingWeight 0.091500000000 > DM.NumberPulay 7 > > > #MD.TypeOfRun CG > > #MD.NumCGsteps 50 # Number of CG steps for > > LongOutput T > > #MD.UseSaveCG T > SaveRho T > > MaxSCFIterations 70 > %block LocalDensityOfStates > -4 1 eV > %endblock LocalDensityOfStates > >
