Pseudopotentials

For solid state MOF 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_pv 07Sep2000
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