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aoterodelaroza / critic2

Analysis of quantum chemical interactions in molecules and solids.
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STM current mode for Molecules #72

Open AndresOrtegaGuerrero opened 1 month ago

AndresOrtegaGuerrero commented 1 month ago

When using cube files having a molecule in gas phase, the STM mode current doesn't work, it seems it cant determine appropriately the vacuum. the Height mode works fine.

aoterodelaroza commented 1 month ago

I'm surprised it works at all, in any mode. Gas phase molecules is not what it was designed to do.

AndresOrtegaGuerrero commented 1 month ago

@aoterodelaroza Just to clarify, i generate the STM (LDOS cube files) from CP2K in this scenario , I managed to obtained plots like this kind

image

Of course there was issues in the density axis.

I was wondering if indeed for molecules the software could be reliable ? or instead its use should be limited to slabs only ?

aoterodelaroza commented 1 month ago

Right now, slabs only. Although if critic2 is generating a plot in the correct plane for a gas-phase molecule, I'm fairly confident it'll be correct. I didn't think this sort of calculation was of interest in any system that was not a surface, this is why I'm confused. One could apply the same constant-height and constant-density searches off a finite planar molecule in the gas phase, instead of a surface - it wouldn't be a very hard thing to implement. Is this something that is of interest?

AndresOrtegaGuerrero commented 1 month ago

@aoterodelaroza so we do compute molecules (nanoribbons or almost "planar" molecules on Au(111) surface. Sometimes we compute the gas phase just for the sake of comparing the "gas phase" vs on slab.