[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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