My Community

I have been testing ICORELEVEL = 2, VASP 5.3.3 method and found errors in nitrogen corelevels compared to previous GGA.

I was hoping to do more complex systems but VASP seems unable to treat simple molecules.

Has anyone found similar errors?

here is a table of my results:

VASP 5.3.3, Ec = 600 eV, hard PAWs, a =10 Ang, Kpt = .5 .5.5
Mol. TOTEN ICORE=2 DE D(DE) Pres EXP Prev
NH3 -19.55 -107.67 88.12 0 0 0
NH2CH3 -35.67 -123.58 87.91 -0.21 -0.5 -0.49
N(CH3)3 -68.32 -154.95 86.63 -1.49 -0.8 -0.72
NH2COH -35.31 -123.58 88.27 0.15 0.8 1.0
NO2 -14.78 -103.91 89.13 1.01 7.3 6.9
N*NO -18.32 -106.58 88.26 0.14 3.1 3.14

Prev = G. M. Rignanese and A. Pasquarello, PRB 63, 075307 (2001)

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP