Atomization Energy calcualtion

ABHIRUP PATRA abhiru... at
Wed May 6 04:01:02 UTC 2015

Hello Dr. Schiffmann ,

Thanks very much for your reply. I would also like to ask  you if you have 
any idea about the systematic cell volume for energy calculation of a 
single atom and for a molecule . Generally for single atom I am using A B C 
=20 20 20 and for molecule A B C= 40 40 40 with the CUTOFF as 400 Ry and 
600 Ry respectively for a single atom and a molecule. Do you think these 
values are good enough to get an appropriate Atomization energies ?


On Tuesday, 5 May 2015 17:07:37 UTC-4, Florian Schiffmann wrote:
> Hi,
> the pure GTH pseudos are not very good for atomization energies. I 
> recommend using the NLCC pseudos. Unfortunately, the NLCC available are 
> only parametrized for the PBE functional and I am not sure whether they 
> transfer to TPSS. I you plan on using hybrids as well, these pseudos will 
> not be meaningfull at all.
> The only other option is to switch to GAPW all electron calculations if 
> you use a sufficiently good basis pc2 or so you should get good results.
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