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!
relative energy in charged system
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TMAC
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relative energy in charged system
Last edited by TMAC on Mon Nov 24, 2008 2:43 am, edited 1 time in total.
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support_vasp
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Re: relative energy in charged system
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