[DFTB-Plus-User] vary the number of valence electrons per atom
Xiaobao
xiaobaojsyz at 163.com
Sun Mar 24 17:49:20 CET 2013
Hi,
Would anyone know how to vary the number of valence electrons per atom using code? I have tried to put extra point charge on each atom in my system, but seems likes the net charge of the system did not change at all. I would appreciate if you can give some idea about this issue. My code for this part is:
ElectricField={
PointCharges={
CoordsAndCharges [Angstrom] = {
3.537814 4.984055 78.185036 0.02
3.539401 4.982467 74.324043 0.02
2.76839 3.899242 76.254594 0.02
2.76839 3.899242 80.115486 0.02
3.515588 1.669818 76.254609 0.02
0.417256 3.869608 76.254501 0.02
3.515588 1.669818 80.115525 0.02
0.417256 3.869608 80.115625 0.02
}
}
}
Thanks in advance!
xiaobao
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