[Wien] stability issue
chin Sabsu
chinsabsu at yahoo.in
Fri Dec 22 10:32:20 CET 2017
Dear Sir,
I am working on the system ABO3 .
I have calculated formation energy in two ways:
Delta_E= Et[ABO3] - Et[AO] - Et[BO2] ------ (1)
Delta_E= Et[ABO3] - Et[A] - Et[B] - 3/2Et[O2] ----- (2)
The Delta_E is positive 0.04 Ry from Eq (1) while is negative from Eq 2.
Why is the energy difference calculated from Eq (1) positive?
Thanks in advance!
Regards
Chin
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