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Hello,
I have two questions about the PAW_PBE psudopotentials for Zr element.
1. We know that Zr atom don't have 5p electrons. Why the valence electrons for PAW_PBE_Zr are chosed as 5s4d5p?
2. Are there anyone know the differece of PAW_PBE for the standard version and Zr_sv version? Or are there anyone know the author of the two PAW_PBE psudopotential for Zr element?
Thanks in advance!

5s4d5p are not electrons but atomic energy elvels (orbitals). Number of electrons is 4 (ZVAL in POTCAR).
Zr_sv pseudopotential comprises electrons of the previous sphere 4s4p. Total number of electrons is therefore 12.
Author of pseudopotentials is Georg Kresse.

Thanks for your pateint reply.
I'm still confuse about in which condition it's OK to choose Zr(5s4d5p) and in which condition we must choose Zr_sv. Because the latter may increase the computation cost. Are there some reference articles about the different suitable situation of the two psudopotentials for Zr?
Thanks for your kindly help.

<span class='smallblacktext'>[ Edited Fri Nov 18 2011, 11:18AM ]</span>

Hard potentiasl are cheaper, potentials with semicore states are more expensive. Use potentials with semicore states when these states can play a role. In very simple terms: ionic properties are well described by hard potentials - covalent properties are better described by potentials with semicore states (including of semicore states increases the basis set).

I do not see a 4 electron potpaw_PBE for Zr on the current distribution (potpaw_PBE.54.tar.gz). I only see Zr_sv (12 electrons) and Zr_sv_GW (12 electrons). Is a 4 electron version available for Zr? This would speed up our calculations considerably.