I have tried 1.5 A also, but it still moves away by more than 3 A.Do you mean H2 molecule will dissociate , so i have to study two H atoms adsorption instead of H2 molecule? Why should i pull one H ? What is the significance of local maxima of E ,,? Can you please elaborate i want to study the perpendicular & parallel adsorption. Does that mean molecular H2 adsorption can’t tale place over Ni5P4 ? Regards
Sent from Yahoo Mail for iPhone On Monday, August 31, 2020, 2:18 PM, Tamas Karpati <[email protected]> wrote: Hi, H2 was probably too close to the surface atoms. Try starting from ca. 1.5 A which is closer to the both M-H bond lengths. It is probable that H2 will decompose without a barrier (ie. TS) in which case i recommend optimize the probable product (eg. Ni-H and P-H or what you see fit) then start pulling one H from the M (=either Ni or P) gradually and check what the other H does and whether or not you have a local maximum (ie a TS) on the E profile. HTH, t On Sun, Aug 30, 2020 at 9:28 PM Omer Mutasim <[email protected]> wrote: > > Dear All > I’m studying perpendicular adsorption of H2 molecule, After relaxing H2 > molecule + Ni5P4 slab , i found that H2 molecule moved away from the surface > by 3 Angstrom, initially it was 1 A far from surface > Any explanation for this ? > > > Sent from Yahoo Mail for iPhone > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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