ABINIT Discussion Forums

I'm not sure, but may be it worth to try opposite spin directions instead collinear? like: spinat 0.00000000000000 0.00000000000000 1.00000000000000 0.00000000000000 0.00000000000000 -1.00000000000000 This is incorrect, it has to be triplet state. The problem indeed is in the pseudopotentials/PAW u...

Calculating cohesive energies is very ticky. First, compare your results to the literature results obtained with the functional you use, not to experimental results. In this way you validate your procedure (in order to avoid the situation when your incorrectly calculated numbers "agree" wi...

Anobody?

Hi,

i have tried the following PAW:
http://www.abinit.org/downloads/PAW2/TA ... -hard-uspp
with result of 5.93 eV (still far from 6.2 eV).
ecut 1000 eV, pawecutdg 2000 eV.
I see many "Density went < 0 at".
Seems anything wrong in the above inputs?

Thanks, yes abinit GGA FHI pseudopotentials give me a different PBE result than the other codes I mention. I know there there is a possibility of getting nonsense with pseudopotentials (with PAW potentials too, but we all believe it's smaller). Still I would like to know, if i'm not doing something ...

I'm sorry, but i'm comparing PBE from abinit to PBE from vasp, gaussian and Wien (they all 3 agree).
For me this looks like a flaw in FHI pseudopotential, unless i'm doing something wrong in the abinit inputs.

Hi, i'm calculating atomization energy of O2 on G2_1 geometry, PBE, GGA FHI pseudopotentials, abinit 5.4.4, and getting strange results. The total energy (Total energy(eV)) of O: -4.302379E+02 and O2: -8.663260E+02 what gives atomization energy of 5.850 eV. The reference value should be around 6.2 e...