Charge-state effect
Posted: Thu Jul 10, 2008 6:11 pm
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
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