[Pw_forum] the magnetizan calculation

[Axel Kohlmeyer]

On Wed, 4 Apr 2007, Xi Zhu wrote:

XZ> Dear pwscf users;
XZ>    I calculate one of metal-organic moleculer use  vasp and pwscf,
XZ> with the same gaussianoccupancy, but the pwscf can't give the net
XZ> magmom,while vasp can.
XZ> It seems the PWSCF is weak to deal with the metal-organic system.does
XZ> anyone agree? thanks

in my experience with plane wave DFT codes so far, the vast 
majority of claims that a specific software package does not 
work well, could be traced down to incorrect input or the 
person not understanding the method at all.

so please provide _proof_ for your claim.

thanks,
  axel.


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XZ> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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If you make something idiot-proof, the universe creates a better idiot.