[Pw_forum] Meatl USPP and light impurity atom

Darío Fdez-Pello Lois pello.lois at gmail.com
Wed Oct 17 13:27:00 CEST 2012

Dear Paolo,

Thanks for your reply and comments.

Concerning your suggestions, I'm afraid that I've should have said
that the metal I am working with is Tungsten. What I am trying to do
is to reproduce some results appeared in the literature, particularly
those related to the formation energy of light atom impurities. Poor
results are achieved not
only with H but with He as well (using the H/He PPs provided at QE's).

I've resolved to generate my own W PP in order to gain computer speed
by considering only 6 valence electrons.

Finally may I say that some members of my group have been able to
reproduce the menitoned results with quite good accuracy, using a
different PAW code.

Thanks once again.


2012/10/16 Paolo Giannozzi <giannozz at democritos.it>:
> 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
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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