[Pw_forum] Mulliken population

Konstantin Kudin konstantin_kudin at yahoo.com
Tue Jan 15 21:43:21 CET 2008

--- Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote:

> On 1/15/08, KS Yang <yupiaofei at mail.sdu.edu.cn> wrote:

> > can tell me where can i find it?
> mulliken analysis requires the an "atomic" basis set, the
> codes in the quantum espresso package use plane wave basis sets,
> so you first have to project the wavefunction from one basis on
> another.
> of course this projection is always incomplete, so you'll have to
> treat
> the results with even more care than from codes that use local basis
> set.
> for details on how to project, have a look at Doc/INPUT_PROJWFC.

 Well, the original question does raise a common recurring issue, if
one abstracts beyond the specifics of it. Many codes do a bit of basic
inexpensive analysis after the calculation, and PW output is not very
wordy in this respect :-)

 At some point I did calculate Lowdin, and the scripting part of it was
not very convenient since a different code needed to be used. Probably
90% of the users (I just made this number up) would prefer to have a
keyword in PW for Lowdin, which is infinitely easier than adding yet
another input and script.


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