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PAW and virtual atom

https://forum.abinit.org/viewtopic.php?f=14&t=629

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PAW and virtual atom

Posted: Thu Sep 30, 2010 10:30 am
by hicpalm
hello everybody,
I am looking for a possibility to get an atomic dataset, with PAW method, for a virtual atom to be used in the virtual crystal approximation.
thanks.

Re: PAW and virtual atom

Posted: Thu Oct 14, 2010 2:40 pm
by gmatteo
Sorry but the present PAW implementation doesn't support the virtual crystal approximation.

Re: PAW and virtual atom

Posted: Thu Oct 21, 2010 10:34 am
by hicpalm
thank you gmatteo.
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