On Wed, 2013-04-10 at 10:59 +0200, Cristian Degli Esposti Boschi wrote:
>
> For example, I tested two different available pseudopotential files
> for carbon, namely C.pbe-mt_fhi.UPF and C.pz-vbc.UPF
> (both norm-conserving but built with different xc models, I guess...)
> and the rest of the
> it means that what is specified as "input_dft" is used, what is
> written in the pseudopotential files is discarded.
> P.
Thanks again for the answers related to the choice of van der waals
density functionals by means of the input_dft variable for pw.x
To be precise, I guess that what is
Dear Cristian
As usual, what is not suggested should be tested...:-) AFAIK you should do not
too much harm if you use a PBE pseudopotential in a input_dft='vdwdf'
calculation. If you are able to generate a rPBE pseudopotential, you may like
to check differences on the same systems used in the
On Mon, 2013-04-08 at 15:55 +0200, Cristian Degli Esposti Boschi wrote:
> The question is on how the code works internally; at the beginning
> of the output there is a warning "Any further DFT definition will be
> discarded", and I wonder what it means exactly...
it means that what is specified
>> Or a GGA (say C.pbe-mt_fhi.UPF in my case)
> All the vdW corrections (semiempirical DFTD2 included, london=.true.,
> in ) are well tested with a given kind of xc functional. This
> is often discussed in the related papers. If you are not certain of >
> the functional recipes, look into the
Dear Cristian
> Any combination is possible? Meaningful?
In my experience QE is (moderately) designed to let every user try his/her own
DFT-like cake... Focusing on long range correlation, van der Waals et
similia, there is some "wrong" physics you can avoid. For instance
> For example, can
Dear all,
in these days I am doing some basic attempts using
the implementation of van der Waals interactions within QE,
taking for example carbon-based systems.
My question is about the compatibility (both at the code
level and even at the physical level, if the question is
addressable in this
