relax your input file with variable-Cell true. On 2/13/14, Adam K <[email protected]> wrote: > Dear all, > I am studying for graphene nanoribbon. How does the lattice > vectors of armchair graphene nanoribbon (aGNR ) is optimized (steps of > optimizaiton). The .fdf is herein. > > # Created by GDIS version 0.90.0 > # > > SystemLabel C > > NumberOfAtoms 54 > > NumberOfSpecies 2 > %block ChemicalSpeciesLabel > 1 6 C > 2 1 H > %endblock ChemicalSpeciesLabel > > %block kgrid_Monkhorst_Pack > 1 0 0 0.0 > 0 1 0 0.0 > 0 0 14 0.0 > %endblock kgrid_Monkhorst_Pack > > LatticeConstant 1.0 Ang > > %block LatticeVectors > 29.878746 0.0 0.00 > 0.00000 20.0 0.00 > 0.00000 0.0 12.78 > %endblock LatticeVectors > > AtomicCoordinatesFormat NotScaledCartesianAng > %block AtomicCoordinatesAndAtomicSpecies > 1.300000000 1.000000000 0.000000000 1 > 3.759582000 1.000000000 0.000000000 1 > 6.219164000 1.000000000 0.000000000 1 > 8.678746000 1.000000000 0.000000000 1 > 2.529791000 1.000000000 0.710000000 1 > 4.989373000 1.000000000 0.710000000 1 > 7.448955000 1.000000000 0.710000000 1 > 2.529791000 1.000000000 2.130000000 1 > 4.989373000 1.000000000 2.130000000 1 > 7.448955000 1.000000000 2.130000000 1 > 1.300000000 1.000000000 2.840000000 1 > 3.759582000 1.000000000 2.840000000 1 > 6.219164000 1.000000000 2.840000000 1 > 8.678746000 1.000000000 2.840000000 1 > 1.300000000 1.000000000 4.260000000 1 > 3.759582000 1.000000000 4.260000000 1 > 6.219164000 1.000000000 4.260000000 1 > 8.678746000 1.000000000 4.260000000 1 > 2.529791000 1.000000000 4.970000000 1 > 4.989373000 1.000000000 4.970000000 1 > 7.448955000 1.000000000 4.970000000 1 > 2.529791000 1.000000000 6.390000000 1 > 4.989373000 1.000000000 6.390000000 1 > 7.448955000 1.000000000 6.390000000 1 > 1.300000000 1.000000000 7.100000000 1 > 3.759582000 1.000000000 7.100000000 1 > 6.219164000 1.000000000 7.100000000 1 > 8.678746000 1.000000000 7.100000000 1 > 1.300000000 1.000000000 8.520000000 1 > 3.759582000 1.000000000 8.520000000 1 > 6.219164000 1.000000000 8.520000000 1 > 8.678746000 1.000000000 8.520000000 1 > 2.529791000 1.000000000 9.230000000 1 > 4.989373000 1.000000000 9.230000000 1 > 7.448955000 1.000000000 9.230000000 1 > 2.529791000 1.000000000 10.650000000 1 > 4.989373000 1.000000000 10.650000000 1 > 7.448955000 1.000000000 10.650000000 1 > 1.300000000 1.000000000 11.360000000 1 > 3.759582000 1.000000000 11.360000000 1 > 6.219164000 1.000000000 11.360000000 1 > 8.678746000 1.000000000 11.360000000 1 > 0.100000000 1.000000000 0.000000000 2 > 0.100000000 1.000000000 2.840000000 2 > 0.100000000 1.000000000 4.260000000 2 > 0.100000000 1.000000000 7.100000000 2 > 0.100000000 1.000000000 8.520000000 2 > 0.100000000 1.000000000 11.360000000 2 > 9.878746000 1.000000000 0.000000000 2 > 9.878746000 1.000000000 2.840000000 2 > 9.878746000 1.000000000 4.260000000 2 > 9.878746000 1.000000000 7.100000000 2 > 9.878746000 1.000000000 8.520000000 2 > 9.878746000 1.000000000 11.360000000 2 > %endblock AtomicCoordinatesAndAtomicSpecies > > > XC.authors CA > XC.functional LDA > SolutionMethod diagon > MD.TypeOfRun CG > MD.MaxForceTol 0.01 eV/Ang > MD.NumCGsteps 0 > MD.MaxCGDispl 0.1 Ang > MD.UseSaveXV true > MD.UseSaveCG true > DM.UseSaveDM true > MD.UseSaveCG true > UseSaveData true >
-- Esmaeil Abdoli Nashaljei, PhD of Solid state physics, Kashan, IRAN http://www.ssphysics.co.nr/
