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$ d$-elements

The same applies to $ d$ elements: the semi-core $ p$ states and possibly the semi-core $ s$ states should be treated as valence states. In most cases, however, reliable results can be obtained even if the semi core states are kept frozen. As a rule of thumb the $ p$ states should be treated as valence states, if their eigenenergy $ \epsilon$ lies above $ 3$ Ry. In summary, we recommend to use the following potentials:

Sc 154 Ti 178 V 192 Cr 227 Mn 269
    Ti_pv 222 V_pv 263 Cr_pv 265 Mn_pv 269
Sc_sv 222 Ti_sv 274 V_sv 263 Cr_sv 395 Mn_sv 387
Fe 267 Co 267 Ni 269 Cu 290 Zn 276
Fe_pv 293 Co_pv 271 Ni_pv 367 Cu_pv 368    
Fe_sv 390 Co_sv 390            
            Mo 224 Tc 228
        Nb_pv 207 Mo_pv 224 Tc_pv 263
Y_sv 203 Zr_sv 229 Nb_sv 293 Mo_sv 242 Tc_sv 318
Ru 213 Rh 228 Pd 250 Ag 249 Cd 274
Ru_pv 240 Rh_pv 250 Pd_pv 250        
    Hf 220 Ta 223 W 223 Re 226
    Hf_pv 220 Ta_pv 223 W_pv 223 Re_pv 226
Os 228 Ir 210 Pt 230 Au 229 Hg 233
Os_pv 228     Pt_pv 294        
Note: this table has been updated with the release of the vasp.5.2 potentials. Since computers are becoming ever more powerfull, we recommend to use the more accurate potentials whenever possible. Furthermore the potentials for the following elements have been update April/May 2009 to improve the $ f$ scattering properties[125]: Cu, Mo-Ag, Pt, Au.

General comments:


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Next: -elements, including first row Up: The PAW potentials Previous: Alkali and alkali-earth elements   Contents   Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at