hi every bodyI 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
