[CPMD-list] atomic units: Hartrees or Rydbergs?

[Juerg Hutter]

Hi

CPMD uses Hartree as internal units. The input in
Rydbergs for the PW cutoff is only for historical
reasons.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Tue, 8 Feb 2005, Robert Williams wrote:

> Dear list,
>
> A.U. seems to mean different things to different folks.
> I assume in CPMD that energy units are Hartrees,
> but I see that the energy cutoff units are Rydbergs.
> Also, in a previous post I noted that the value
> for the van der Waals strength (alpha) given in the
> contrib vdw examples was a factor of ten greater than
> the values provided by the literature reference
> (after conversion to hartrees).   So...
>
> Just to be sure, what are the units of energy used internally?
>
> Bob
> --
> Dr. Robert Williams
> Department of Biomedical Informatics
> Uniformed Services University of the Health Sciences
> 301-295-3568
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