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:
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
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