Hi, I've been tried to calculate the COHP of the bond between oxygens at surface and OH adsorbate using VASP and LOBSTER.
So far, I was able to get some graphs of pCOHP but the values were too small - in order of around 1e-4.
The thing is, I just realized LOBSTER recognizes the distance between these oxygens as over 6 angstroms. The surface oxygen is positioned at near the cell boundary, so LOBSTER thinks the oxygens are apart each other, and the surface oxygen at the other side of the cell.
Is there any solution to resolve this issue?
Sorry for my bad English.
Thank you.
- JC Kim.
Thanks for your kind answer, Prof. Juan Ignacio Fábregas . Fortunately, one of my colleagues help me to resolve this.
Turns out LOBSTER do have a way to consider the periodicity, but it need to be set manually in the lobsterin file.
cohpbetween atom [index1] atom [index2] cell x y z
[index1] and [index2] are the index numbers of target atoms in POSCAR / CONTCAR.
The part 'cell x y z' designates which periodic cell the target atom of [index2] would be in.
e.g. If I want to use the [index2] atom at a periodic cell in y direction:
cohpbetween atom [index1] atom [index2] cell 0 1 0
Thanks for your help, professor.
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