Dear Shakerzadseh, Please pay attention to the follow keys MeshCutoff 100.000000 Ry -> larger 300.00 Ry MaxSCFIterations 50 -> 100 or in your calculation the scf is converged or not? DM.NumberPulay 0 -> 5 or larger DM.MixingWeight 0.250000 # can be varied, to be smaller, like 0.1
Another question is that you need PBC. In your case, it is molecule. This is not the case. Add %block LatticeVectors %endblock LatticeVectors according to your case which should 1D period nanowire. Also K-point is important. 2011/5/15 Ehsan Shakerzadeh <[email protected]> > and give me any suggestion > > -- > Sincerely, Shizheng Wen Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University Changchun 130024, P. R. China
