[CP2K:3183] Re: error in bond dissociation energy of gas phase molecule

Teodoro Laino teodor... at gmail.com
Thu Apr 7 16:26:50 CEST 2011


No worries Jun -
My question was related to the fact that we observed in same cases a numerical instability with the implementation of BLYP in CP2K.
This does not look like your case though.. 
This is good because it should be something systematic (if it depends on the pseudo). I mean other codes (like CPMD or PWSCF (using the same pseudos)) should give a similar 
result like cp2k.

If I have time later on today, I will compute a similar quantity with one of the two codes above and report the energetics: similar results with independent implementations should provide a better understanding of the issue you are observing.

Teo

On Apr 7, 2011, at 4:18 PM, Jun wrote:

> Sorry for the late reply. I was waiting for pbe number using gaussian.
> Here are the results.
>                  cp2k               gaussian
> pseudo        2.36 eV
> all elect.      2.87 eV           2.73 eV
> 
> Similar trend as we found for blyp. with pseudo, it is about 0.5 eV
> smaller than all elect.
> 
> Jun
> 
> On Apr 7, 5:26 am, Teodoro Laino <teodor... at gmail.com> wrote:
>> Hi Jun,
>> 
>> I was wondering: did you try with a different XC functional ?
>> Could you do the same test with PBE  and GPW (comparing cp2k and gaussian) ?
>> 
>> Thanks
>> Teo
>> 
> 
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