[Pw_forum] About ecutwfc and ecutrho again

Nicola Marzari marzari at MIT.EDU
Fri Dec 21 15:57:54 CET 2007

Axel Kohlmeyer wrote:

> if you are using the "bm" vanderbilt oxygen potentials, those were created
> with a wavefunction cutoff of 25 to 35 rydberg in mind.

By the way, that O gave us odd results in water - we tested it
together with  a norm conserving, an O rrkj, and also compared with
Galli's results. All pseudos were giving the same numbers, a part
from the bm O:



Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

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