What's the difference between normal PBE potential and that of pv (e.g., Cr and CR_pv)?
It seems that pv potentials are generally used for Mo and Cr elements. Is it right?
If so, how about Fe? For the system consisting of Mo and Fe, is it better to use Fe_pv potential rather than Fe potential?
Regards,
Young
the normal potential and pv potential of the elements
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luke419
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the normal potential and pv potential of the elements
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the normal potential and pv potential of the elements
Pseudopotentials can be generated for different electron configurationss. Typical for Cr is s2p4 valence configuration. pv-potential uses the semicore p electrons as well. I.e. for Cr: p6s2p4. Such pseudopotential is more flexible to describe complex bonding of Cr (also more expensive).
Last edited by admin on Mon Feb 18, 2013 4:18 pm, edited 1 time in total.