Dear Eduardo, thank you for your advice, I have just tryed it but I got the following error message : Wrong format in PAO.Basis.
********************************************** ************** End of input data file ******** reinit: ----------------------------------------------------------------------- reinit: System Name: GaN Supercell reinit: ----------------------------------------------------------------------- reinit: System Label: GaN-3189-5125-0375 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 resizes: Read basis size for species Ga = dzp resizes: Read basis size for species N = dz Wrong format in PAO.Basis Stopping Program *************************************************** best wishes Imad --- Eduardo Anglada <[EMAIL PROTECTED]> a écrit :
Dear Imad, The problem is in the 4 after Ga. It should be a 3 as you only provide 3 shells. The fourth (corresponding to the polarization orbital) will be added automatically by siesta. Regards, Eduardo > %block PAO.Basis > Ga 3 > > n=3 2 2 > 0.00 0.00 > > n=4 0 2 > 0.00 0.00 > > n=4 1 2 > 0.00 0.00 > 2 1 P 1 > 0.00 > %endblock PAO.Basis
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