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Charge-state effect

Posted: Thu Jul 10, 2008 6:11 pm
by Amit
Dear VASP User/expert,

I did charge dependent calculations for P doped in Diamond. For different charge state, I have quite different total energy.
Please find below:

1 F= -.19480026E+04 E0= -.19480026E+04 d E =-.194800E+04 (0 charge )

1 F= -.19630436E+04 E0= -.19630437E+04 d E =-.196304E+04 (+ charge)

1 F= -.19327676E+04 E0= -.19327594E+04 d E =-.193277E+04 (- charge)
Is this difference normal or there is some mistake ?

Thanks.
Amit

Re: Charge-state effect

Posted: Wed Sep 11, 2024 1:45 pm
by support_vasp

Hi,

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