Dear siesta users, I am trying to generate a DZP PAO basis for GaN while including semicore states: Ga(3d 4s 4p),but something is wrong.i checked mail archive but can not find a good solution. The error is:
************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: reinit: ----------------------------------------------------------------------- reinit: System Label: GaN reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: Ga Atomic number: 31 Species number: 2 Label: N Atomic number: 7 Ground state valence configuration: 4s02 4p01 Reading pseudopotential information in formatted form from Ga.psf Semicore shell(s) with 10 electrons included in the valence for Ga Ground state valence configuration: 2s02 2p03 Reading pseudopotential information in formatted form from N.psf Ga must be in PAO.Basis (it has semicore states) Stopping Program from Node: 0 i sent my fdf thank you in advance !! Reyhaneh
GaN.fdf
Description: Binary data
