title "Lithium--H_2 adsorption site optimization"
echo
permanent_dir ./perm
scratch_dir ./perm
start lithium
memory 1900 mb
nwpw
mult 2
ewald_rcut 3.0
ewald_ncut 8
cutoff 2.0
xc pbesol
lmbfgs
end
set nwpw:cif_filename li.opt # create a CIF file containing optimization history
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.
geometry center noautosym noautoz print
system crystal
lat_a 7.01000
lat_b 4.95682
lat_c 39.91364
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
Li1 0.25000 0.00000 0.50000
Li2 0.00000 0.50000 0.50000
Li3 0.25000 0.50000 0.56209
Li4 0.00000 0.00000 0.56209
Li5 0.25000 0.00000 0.62419
Li6 0.00000 0.50000 0.62419
Li7 0.75000 0.00000 0.50000
Li8 0.50000 0.50000 0.50000
Li9 0.75000 0.50000 0.56209
Li10 0.50000 0.00000 0.56209
Li11 0.75000 0.00000 0.62419
Li12 0.50000 0.50000 0.62419
H1 0.25000 0.00000 0.65000
H2 0.25000 0.74300 0.65000
end
task pspw energy
nwpw; cutoff 10.0; end
task pspw energy
nwpw; cutoff 30.0; end
task pspw energy
task band energy
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