My Community

Dear all,

Now, I have a question. For the compound stuied in my calculations, the unit cell parameters are 3*15*45 Angstrom, all the angles between the cell vectors are 90 degree.

In such compound, there are two states, with the energy difference at 10 meV. I want to study the relative stability of such two states by doping electrons or holes. In my calculations, I adopt the positive charge backgroud.

I get the total energy by scf energy plusing the energy correction for charged system, but not the dipol+quadrupol energy correction.


So my question is that Am I right? and can I compare the two energy in such two states with different doping concentration?


The INCAR is also attached:

PREC = accurate
ENCUT = 500
EDIFF = 1E-05
LREAL = AUTO
EDIFFG = -0.01
ISIF = 2
IBRION = 2
NSW = 0
#ICHARG=11
ISPIN = 2
MAGMOM = 14*0 1 1 2*0
LORBIT=11
VOSKOWN = 1
IALGO = 38
ISMEAR= -5
SIGMA = 0.1
NELM = 100
NELECT = 67
# LDIPOL=.TRUE.
DIPOL = 0.5 0.5 0.25
IDIPOL = 4
LWAVE = .False.


Thanks for all suggestions!

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP