I am trying to perform pseudo surface with adsorbed molecule optimization with smearing, similar to the example in the plane wave section but it aborts with this cryptic error. My error is below, suggestiosn how to solve this particular error and improve my setup of calculating adsorbed molecules on surfaces would be appreciated
Jonas
title "Ni(111)+H2S adsorbed on Ni3 site"
echo
memory 20000 mb
permanent_dir /Users/jbaltrus/Ni_CH4_H2S/Ni111_H2S_Ni3_nwchem
scratch_dir /Users/jbaltrus/Ni_CH4_H2S/Ni111_H2S_Ni3_nwchem
geometry center noautosym noautoz print
system crystal
lat_a 4.983689
lat_b 4.983689
lat_c 16.069165
alpha 90.0d0
beta 90.0d0
gamma 120.0d0
end
H 0.828106 0.172752 0.397007
H 0.947248 0.609479 0.394883
S 0.700332 0.340244 0.367160
Ni 0.000000 0.000000 0.253228
Ni 0.333333 0.166667 0.126614
Ni 0.166667 0.333333 0.000000
Ni 0.500000 0.000000 0.253228
Ni 0.833333 0.166667 0.126614
Ni 0.666667 0.333333 0.000000
Ni 0.000000 0.500000 0.253228
Ni 0.333333 0.666667 0.126614
Ni 0.166667 0.833333 0.000000
Ni 0.500000 0.500000 0.253228
Ni 0.833333 0.666667 0.126614
Ni 0.666667 0.833333 0.000000
end
set nwpw:cif_filename Ni-band
set includestress .false.
set nwpw:minimizer 2 # Grassman LMBFGS minimizer
set nwpw:cif_filename Ni111_H2S_Ni3.opt # create a CIF file containing optimization history
set nwpw:lcao_skip .true.
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.
nwpw
smear fermi
scf anderson outer_iterations 0 kerker 2.0
ewald_ncut 8
ewald_rcut 3.0
xc pbe96
np_dimensions -1 -1 4
end
- generate initial wavefunctions w/ low cutoff energy
nwpw
loop 10 10
cutoff 10.0
end
task band energy
- increase cutoff energy and number of iterations
nwpw
cutoff 50.0
loop 10 100
end
- 3x3x1 k-point mesh
nwpw
monkhorst-pack 3 3 1
end
set nwpw:cif_filename nickel331.opt
driver; clear; maxiter 400; end; task band optimize ignore
- 5x5x1 k-point mesh
nwpw
monkhorst-pack 5 5 1
end
set nwpw:cif_filename nickel551.opt
driver; clear; maxiter 400; end; task band optimize ignore
- 7x7x1 k-point mesh
nwpw
monkhorst-pack 7 7 1
end
set nwpw:cif_filename nickel771.opt
driver; clear; maxiter 400; end; task band optimize ignore
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