Has dipole correction energy been added to total energy？
Posted: Wed Jun 08, 2011 4:40 pm
Dear advanced vasp users:
I have some questions about dipole correction, as follows.
I do two calculations about H2 desorption from MgH2(110) surface. The surface is neutral.
--------------------
Calculation 1: without dipole correction.
I get following energies in OUTCAR:
free energy TOTEN = -418.81978624 eV
energy without entropy = -418.81978624 energy(sigma->0) = -418.81978624
--------------------
Calculation 2: with dipole correction:.
The parameters are same as calculation 1, together with dipole correction parameters, IDIPOL = 3, LDIPOL = T. The vacuum direction of surface is Z, so I use IDIPOL = 3.
I get following energies in OUTCAR:
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.292950 electrons x Angstroem
Tr[quadrupol] -5119.037522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction 3.813070 eV (added to PSCEN)
free energy TOTEN = -418.81706983 eV
energy without entropy = -418.81706983 energy(sigma->0) = -418.81706983
--------------------
My questions are as follows:
(1) In calculation 2 with dipole correction, "dipole correction energy" is "dipol+quadrupol energy correction" or not？ If not, which term is "dipole correction energy" ？
(2) Has "dipole correction energy" been added to the total energy { energy(sigma->0) =-418.81706983 } ?
That is to say, with dipole correction, the total energy is { energy(sigma->0) } or { energy(sigma->0) + dipol+quadrupol energy correction } ?
<span class='smallblacktext'>[ Edited ]</span>
I have some questions about dipole correction, as follows.
I do two calculations about H2 desorption from MgH2(110) surface. The surface is neutral.
--------------------
Calculation 1: without dipole correction.
I get following energies in OUTCAR:
free energy TOTEN = -418.81978624 eV
energy without entropy = -418.81978624 energy(sigma->0) = -418.81978624
--------------------
Calculation 2: with dipole correction:.
The parameters are same as calculation 1, together with dipole correction parameters, IDIPOL = 3, LDIPOL = T. The vacuum direction of surface is Z, so I use IDIPOL = 3.
I get following energies in OUTCAR:
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.292950 electrons x Angstroem
Tr[quadrupol] -5119.037522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction 3.813070 eV (added to PSCEN)
free energy TOTEN = -418.81706983 eV
energy without entropy = -418.81706983 energy(sigma->0) = -418.81706983
--------------------
My questions are as follows:
(1) In calculation 2 with dipole correction, "dipole correction energy" is "dipol+quadrupol energy correction" or not？ If not, which term is "dipole correction energy" ？
(2) Has "dipole correction energy" been added to the total energy { energy(sigma->0) =-418.81706983 } ?
That is to say, with dipole correction, the total energy is { energy(sigma->0) } or { energy(sigma->0) + dipol+quadrupol energy correction } ?
<span class='smallblacktext'>[ Edited ]</span>