values of the bias in simulating STM images

Marcella Iannuzzi marci... at
Wed Jun 6 09:23:33 UTC 2018

Dear eftsrd,

To look at the HOMO and LUMO just print the cube files of the specific 
There is no need to simulate the STM.

On Saturday, May 26, 2018 at 3:58:00 PM UTC+2, eft rsd wrote:
> Hi,
> I have a question on setting the bias when plotting STM images. My HOMO 
> and LUMO orbitals are slightly perturbed. I extracted the energy spacing 
> between the HOMO relative to the lowest component and found them to be 
> {0, 0.0068571, 0.0159999, 0.0234556, 0.0286801}
> and the LUMO orbitals 
> {1.66051, 1.66725, 1.67422}
> in eV units. In the real experiment, the orbitals should be well separated 
> to be probed individually. My question here is: Is it possible to set the 
> bias values in CP2K such that the individual orbitals are simulated?
> Thank you,
> eftsrd
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