[Pw_forum] Meatl USPP and light impurity atom

Paolo Giannozzi giannozz at democritos.it
Tue Oct 16 10:38:26 CEST 2012

On Fri, 2012-10-12 at 16:18 +0200, Darío Fdez-Pello Lois wrote:

> However, awful results are shown when adding a light impurity atom,
> namely H. For H, I've tried all PPs provided at QE's site.

do not assume that if something goes wrong, the pseudopotential
is to blame. There are systems that are not well described by
dft (transition metals often falls uin such category). You 
should first of all verify what you get in some simple cases, 
e.g. a metal hydride

Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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