[Pw_forum] Mulliken population
akohlmey at cmm.chem.upenn.edu
Tue Jan 15 12:22:45 CET 2008
On 1/15/08, KS Yang <yupiaofei at mail.sdu.edu.cn> wrote:
> Hi, everyone
> It is very easy to obtain the Mulliken population of the atom in the output
> file using CASTEP or VASP code.
sorry. this is a forum for quantum espresso not CASTEP or VASP.
please ask in the appropriate places.
> I am sorry but i cann't find it in the output file of PWSCF code. Somebody
PWSCF is not gaussian!
> 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.
> Does the "effective charges" mentioned in the users-guide mean the Mulliken
> Best wishes.
> Kesong Yang
> School of Physics and Microelectronics
> Shandong University, Jinan 250100, People's Republic of China
> Email: ksyang at mail.sdu.edu.cn;
> yupiaofei at mail.sdu.edu.cn
> Pw_forum mailing list
> Pw_forum at pwscf.org
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
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