Differences in the Magnetic Moments of PAW_GGA and GGA
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gferguson
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Differences in the Magnetic Moments of PAW_GGA and GGA
While performing relaxations for small Co clusters I noticed something confusing. The GGA pseudopotential gives a magnetic moment of 10 while the PAW_GGA pseudopotential gives a magnetic moment of 6. All other parameters are identical. Does anyone know why the magnetic moment is so sensitive to the choice of pseudopotential?
Last edited by gferguson on Wed Apr 28, 2010 2:22 pm, edited 1 time in total.
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forsdan
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Differences in the Magnetic Moments of PAW_GGA and GGA
How sure are you that the two calculations have converged to the groundstate? Depending on the initial magnetic moment you can end up in a local minima. Have you explored the configuration space by using NUPDOWN to fix the magnetization?
Also perform an investigation of an isolated atom to check the groundstate of the pseudopotentials. See the manual for more details
http://cms.mpi.univie.ac.at/vasp/vasp/node230.html
http://cms.mpi.univie.ac.at/vasp/vasp/node231.html
First with that information, it is possible to discuss the difference (if any).
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Sun May 02 2010, 08:34PM ]</span>
Also perform an investigation of an isolated atom to check the groundstate of the pseudopotentials. See the manual for more details
http://cms.mpi.univie.ac.at/vasp/vasp/node230.html
http://cms.mpi.univie.ac.at/vasp/vasp/node231.html
First with that information, it is possible to discuss the difference (if any).
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Sun May 02 2010, 08:34PM ]</span>
Last edited by forsdan on Sun May 02, 2010 6:34 pm, edited 1 time in total.