[Pw_forum] the magnetizan calculation

[wlyim at puccini.che.pitt.edu]

Can you provide your system setting for PWscf? There is not enough 
information to make your statement. In my experience, the net magmom from 
the two programs agree very well.

On Wed, 4 Apr 2007, Xi Zhu wrote:

> Dear pwscf users;
>    I calculate one of metal-organic moleculer use  vasp and pwscf,
> with the same gaussianoccupancy, but the pwscf can't give the net
> magmom,while vasp can.
> It seems the PWSCF is weak to deal with the metal-organic system.does
> anyone agree? thanks
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-- 
Dr. Wai-Leung Yim
Institut fuer Reine und Angewandte Chemie,
Theoretische Chemie,
Carl von Ossiezky Universtaet Oldenburg,
26129 Oldenburg,
Germany
Email: wlyim at puccini.che.pitt.edu             
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