[Pw_forum] PP.X plots : units used

Евгений Пермяков permeakra at gmail.com
Sun Aug 16 09:43:47 CEST 2015


I used plots of charge density, difference between charge density and
atomic density and dos at fermi level for qualitative analysts of my system
(it worked). However, for presentation of my results I need to know which
units pp.x uses when punches the plots.

As a guess, charge density is elementary charge per cubic bohr (it's up to
1.4 for my system, reasonable)
Agains, as a guess, dos at fermi level is in states per cubic bohr (it's up
to 10 for my system, surprising for inexperienced, but reasonable)

However, the difference between charge density and superposition of atomic
densities  has values 2 orders of magnitudes higher that that of plain
charge density! (it's [-200;+1400] for my system) What units it is measured
in?

Also, plots of the difference between charge density and superposition of
atomic densities sometimes show clearly visible wave patterns at areas of
near-zero electronic density. Is it normal?
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