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Psuedopotentials
In all cases, the VASP 5.4 PBE projector-augmented wave (PAW) pseudopotentials were used to carry out the DFT calculations. In general, the VASP-recommended PAW PBE potentials were adopted except for
Li, Eu_3, Yb_3, and W_sv. The full list of pseudopotentials is shown below:Element
VASP 5.4 Pseudopotentials
Ag
PAW_PBE Ag 02Apr2005
Al
PAW_PBE Al 04Jan2001
As
PAW_PBE As 22Sep2009
Au
PAW_PBE Au 04Oct2007
B
PAW_PBE B 06Sep2000
Ba
PAW_PBE Ba_sv 06Sep2000
Be
PAW_PBE Be 06Sep2000
Bi
PAW_PBE Bi_d 06Sep2000
Br
PAW_PBE Br 06Sep2000
C
PAW_PBE C 08Apr2002
Ca
PAW_PBE Ca_sv 06Sep2000
Cd
PAW_PBE Cd 06Sep2000
Ce
PAW_PBE Ce 23Dec2003
Cl
PAW_PBE Cl 06Sep2000
Co
PAW_PBE Co 02Aug2007
Cr
PAW_PBE Cr_pv 02Aug2007
Cs
PAW_PBE Cs_sv 08Apr2002
Cu
PAW_PBE Cu 22Jun2005
Dy
PAW_PBE Dy_3 06Sep2000
Er
PAW_PBE Er_3 06Sep2000
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