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Alkali and alkali-earth elements (simple metals)

For Li (and Be), a standard potential and a potential that treats the $ 1s$ shell as valence states are available (Li_sv, Be_sv). For many applications one should use the _sv potential since their transferability is much improved compared to the standard potentials.

For the other alkali and alkali-earth elements the semi-core $ s$ and $ p$ states should be treated as valence states as well. For lighter elements (Na-Ca) it is usually sufficient to treat the the $ 2p$ and $ 3p$ states, respectively, as valence states (_pv), whereas for Rb-Sr the $ 4s,4p$ and $ 5s,5p$ states, respectively, must be treated as valence states (_sv). The standard potentials are listed below (default energy cutoffs are specified as well but might vary from one release to the other):

H 250    
H_h 700    
Li 140 Be 300
Li_sv 500 Be_sv 308
Na 100 Mg 210
Na_pv 260 Mg_pv 400
Na_sv 700    
K_pv 120 Ca_pv 120
K_sv 260 Ca_sv 270
Rb_pv 120    
Rb_sv 220 Sr_sv 230
Cs_sv 220 Ba_sv 190


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Next: -elements Up: The PAW potentials Previous: 1st row elements   Contents   Index
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