>Is there any normalisation to be made? Dividing by the number of molecules
per unit cell (if there is one per >asymmetric unit, this would refer to 8
for an orthorombic case, e.g.)?
QE gives the energy of the cell defined in the input.
>I'm not sure, what the "reference" of the calculated Rydber
On Mar 22, 2012, at 9:25 , Guntram Schmidt wrote:
> Is there any normalisation to be made?
energies are given per unit cell.
> if it would be the whole cell, I would get doubled energy
> values and differences when I calculate a 2x1x1 supercell...
you get doubled energy values.
P.
---
Paolo G
> My energy differences of 120 and 240 kJ/mole are far too high for
> polymorphs (see ?ref [1]).
> Am I mistaken to equalize the "total energy" of pwscf-output with the
> "lattice energy" (former "structure energy")?
> I'm aware of the missing Entropy - but it is told to be negligible
> small...
Dear Paolo,
that's why, I only quoted and argued on energy differences.
However, they seem to be too far away from expectation (10-fold).
Is there any normalisation to be made? Dividing by the number of
molecules per unit cell (if there is one per asymmetric unit, this would
refer to 8 for an
On Mar 21, 2012, at 17:05 , Alex Kutana wrote:
> There is a search function for the pw_forum, although It's well hidden
there are two search functions, both linked and well visible in the
"Contacts" page of the QE web site.
About the original qeustion: QE calculates total energies per unit cell
Thanks for the fast reply!
This leaves me to the problem of the interpretation of the results.
Has anyone experience with the calculation of polymorphic molecular
crystals?
My energy differences of 120 and 240 kJ/mole are far too high for
polymorphs (see ?ref [1]).
Am I mistaken to equalize th
On Wed, 2012-03-21 at 14:21 +0100, Guntram Schmidt wrote:
> Hello together,
>
> I'm sure, this question has been already asked - but lacking a search
> function for the pw_forum and not having found something using google,
> I'm urged to ask this question to the list:
>
> How do I convert the o
Hello together,
I'm sure, this question has been already asked - but lacking a search
function for the pw_forum and not having found something using google,
I'm urged to ask this question to the list:
How do I convert the output of pwscf (which is in Ry) to kJ per mole?
Conversion to Joules se
On Wed, Mar 21, 2012 at 9:21 AM, Guntram Schmidt <
guntram.schmidt at chemie.uni-halle.de> wrote:
> Hello together,
>
> I'm sure, this question has been already asked - but lacking a search
> function for the pw_forum
>
There is a search function for the pw_forum, although It's well hidden.
Here
