STM CUBES
Alejandro
ap1... at nyu.edu
Fri Oct 14 15:40:46 UTC 2016
Dear CP2K community,
This is a question concerning the cube files generated by the &STM section
as described in
CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / STM
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/STM.html>
I suppose the volumetric data in the cube file is in atomic units (as
required by the cube format) and correspond only to the
integrated local density of states (LDOS, with units:
[energy*length^3]^-1), without any prefactors of the Tersoff-Hamann
approximation.
Is all this correct?
Many thanks in advance,
Alejandro.
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