Dear Martin!
You are indeed right, that's the origin of my "problem". Stupid error on
my part. Thanks for the clarification!
Best wishes,
Michael
Martin Andersson wrote:
Hi,
QE uses Ry. I believe that CASTEP uses Ha. There is your factor 2.
Cheers,
Martin Andersson
University of
Hi,
QE uses Ry. I believe that CASTEP uses Ha. There is your factor 2.
Cheers,
Martin Andersson
University of Copenhagen
On 8 nov 2013, at 12:37, Michael Fischer wrote:
> Hello everyone,
>
> I am trying to do some single point calculations for a porous system
> including a guest molecule
Hello everyone,
I am trying to do some single point calculations for a porous system
including a guest molecule using QuantumEspresso 5.0.2, employing the
PBE functional and the Grimme-type dispersion correction (London=.true.,
other related parameters on default settings).
When comparing my
Dear TAE BUM LEE,
It is the sum over all the atomic pairs. To compute the interaction between,
e.g. two molecules one has to compute the energy of the dimer and subtract
the energy of the two isolated fragments.
hope this helps
daniel
2011/1/5 TAE BUM LEE
> Hi,
>
> In PBE with Dispersion
Hi,
In PBE with Dispersion Correction, what is exact meaning of "Dispersion
Correction" in output? Is it only for dispersion interaction energy or any
interatomic interaction after dispersion?
TAE BUM LEE
Dept. Chemistry. & Biochemistry
Auburn Univ. AL.
