I am trying to passivate the surface of $\ce{ZnO}$ quantum dot using siesta. I generated pseudo-hydrogens with fractional charges of 1.5e (to passivate Zn) and .5e (to passivate O) using the siesta utility code. To begin with, I tried to passivate each separately to see if it is working (eventually I want to passivate both Zn and O). My initial attempts give me the following error:
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 8 Label: O
Species number: 2 Atomic number: 30 Label: Zn
Species number: 3 Atomic number: 1 Label: H-Fraction-0.50000
Ground state valence configuration: 2s02 2p04
Reading pseudopotential information in formatted form from O.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.47
2p( 4.00) rc: 1.47
3d( 0.00) rc: 1.47
4f( 0.00) rc: 1.47
Ground state valence configuration: 4s02 3d10
Reading pseudopotential information in formatted form from Zn.psf
Valence configuration for pseudopotential generation:
4s( 2.00) rc: 2.43
4p( 0.00) rc: 2.37
3d(10.00) rc: 2.09
4f( 0.00) rc: 2.82
Ground state valence configuration: 1s01
Reading pseudopotential information in formatted form from H-Fraction-0.50000.psf
ERROR expected valence charge for species H-Fraction-0.50000
ERROR and the value read from the vps file
ERROR differ: Zval(expected)= 1.000 Zval(vps)= 0.500
A similar error message for H-Fraction-1.50000, but with Zval(vps)=1.500
.
My block for synthetic atoms for H-Fraction-0.500 is
%block SyntheticAtoms
3
1 2 3 4
0.50000 0.00000 0.00000 0.00000
%endblock SyntheticAtoms
Why do I get the error message? I used the siesta utility to generate the pseudo hydrogen psfs.