[QE-users] H2 molecule moves away from surface during relaxation

[Omer Mutasim]

Dear AllI’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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200830/e543a231/attachment.html>