HCTHxxx functionals, potentials, basis and some water

Alin Marin Elena alinm... at gmail.com
Thu Sep 30 20:26:20 CEST 2010


Evening all,

I am trying to play with some water, that later may get a molecule or
two of acid.
In order to setup the game I was thinking to play with the HTCH functionals.

Now let me summaries my understanding for setting up the potential and
the basis set.

Once I choose the functional I will need a GTH potential consistent
with my choice. I should use the potential tool offered is potentials
for my elements are not available.
I already went through the
http://cvs.berlios.de/cgi-bin/viewvc.cgi/cp2k/potentials/README_quick_GTH?view=markup

I managed to converge the atom calculations using the 4.0/5.0 trick.
I wonder about the templates for the pseudopotential... The
instructions suggest to use the ones from the blyp C, why not the ones
generated by the atom program?

I find out that the pseudo program converges very slow... amoeba seems
to be tricked in some local minima (HCTH147 generating GTH for H). I
found that puzzling as I thought H will be the easiest element to
tackle (just a naive assumption?).


Then once this will end up well... I am thinking of optimizing a basis
set consistent with my functional and my potential. I have failed to
find any instructions to guide me through, any hints?

regards,

Alin





-- 
Without Questions there are no Answers!
_____________________________________________________________________
Alin Marin ELENA
Advanced Molecular Simulation Research Laboratory
School of Physics, University College Dublin
----
Ardionsamblú Móilíneach Saotharlann Taighde
Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath
-----------------------------------------------------------------------------------
Address:
Room 318, UCD Engineering and Material Science Centre
University College Dublin
Belfield, Dublin 4, Ireland
-----------------------------------------------------------------------------------
http://alin.elenaworld.net
alin.... at ucdconnect.ie, alinm... at gmail.com
______________________________________________________________________



More information about the CP2K-user mailing list