[Pw_forum] How to do a Potential energy scan in PWSCF

[Bo Peng]

Hi all,

I, now, want to plot a contour of potential energy for a hydrogen molecule
dissociated on a metal surface. So the variables are the bond length of H2
and
the distance between the middle point of H2 and the surface. Can anybody
give
me some suggestion on how to do it in PWSCF?

Thank you in advance.

Bo Peng
-----------------------------------------
Bo Peng, NKU, CHN
Department of Chemistry
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