Dear Zahra what r you studing in corbon nano tube? On Mon, Dec 21, 2015 at 6:39 PM, I. Camps <[email protected]> wrote:
> 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 >> >> >
