Pseudopotentials
For solid state materials, 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 |
Eu | PAW_PBE Eu_3 20Oct2008 |
F | PAW_PBE F 08Apr2002 |
Fe | PAW_PBE Fe 06Sep2000 |
Ga | PAW_PBE Ga_d 06Jul2010 |
Gd | PAW_PBE Gd_3 06Sep2000 |
Ge | PAW_PBE Ge_d 03Jul2007 |
H | PAW_PBE H 15Jun2001 |
Hf | PAW_PBE Hf_pv 06Sep2000 |
Hg | PAW_PBE Hg 06Sep2000 |
Ho | PAW_PBE Ho_3 06Sep2000 |
I | PAW_PBE I 08Apr2002 |
In | PAW_PBE In_d 06Sep2000 |
Ir | PAW_PBE Ir 06Sep2000 |
K | PAW_PBE K_sv 06Sep2000 |
La | PAW_PBE La 06Sep2000 |
Li | PAW_PBE Li 17Jan2003 |
Lu | PAW_PBE Lu_3 06Sep2000 |
Mg | PAW_PBE Mg 13Apr2007 |
Mn | PAW_PBE Mn_pv 02Aug2007 |
Mo | PAW_PBE Mo_sv 02Feb2006 |
N | PAW_PBE N 08Apr2002 |
Na | PAW_PBE Na_pv 19Sep2006 |
Nb | PAW_PBE Nb_sv 25May2007 |
Nd | PAW_PBE Nd_3 06Sep2000 |
Ni | PAW_PBE Ni 02Aug2007 |
Np | PAW_PBE Np 06Sep2000 |
O | PAW_PBE O 08Apr2002 |
P | PAW_PBE P 06Sep2000 |
Pb | PAW_PBE Pb_d 06Sep2000 |
Pd | PAW_PBE Pd 04Jan2005 |
Pr | PAW_PBE Pr_3 07Sep2000 |
Pt | PAW_PBE Pt 04Feb2005 |
Pu | PAW_PBE Pu 06Sep2000 |
Rb | PAW_PBE Rb_sv 06Sep2000 |
Re | PAW_PBE Re 17Jan2003 |
Rh | PAW_PBE Rh_pv 25Jan2005 |
Ru | PAW_PBE Ru_pv 28Jan2005 |
S | PAW_PBE S 06Sep2000 |
Sb | PAW_PBE Sb 06Sep2000 |
Sc | PAW_PBE Sc_sv 07Sep2000 |
Se | PAW_PBE Se 06Sep2000 |
Si | PAW_PBE Si 05Jan2001 |
Sm | PAW_PBE Sm_3 07Sep2000 |
Sn | PAW_PBE Sn_d 06Sep2000 |
Sr | PAW_PBE Sr_sv 07Sep2000 |
Tb | PAW_PBE Tb_3 06Sep2000 |
Tc | PAW_PBE Tc_pv 04Feb2005 |
Te | PAW_PBE Te 08Apr2002 |
Th | PAW_PBE Th 07Sep2000 |
Ti | PAW_PBE Ti_sv 26Sep2005 |
Tl | PAW_PBE Tl_d 06Sep2000 |
Tm | PAW_PBE Tm_3 20Jan2003 |
U | PAW_PBE U 06Sep2000 |
V | PAW_PBE V_sv 02Aug2007 |
W | PAW_PBE W_sv 04Sep2015 |
Y | PAW_PBE Y_sv 25May2007 |
Yb | PAW_PBE Yb_3 08Jul2013 |
Zn | PAW_PBE Zn 06Sep2000 |
Zr | PAW_PBE Zr_sv 04Jan2005 |
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