Dear all, my shy attempts in making plane wave work for me are not good. I am trying to get PAW going and get this error. Below is my input
thanks
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
constraints
fix atom 12 6 9 15 11 5 8 14
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
odft
ewald_ncut 8
ewald_rcut 3.0
xc pbe96
end
set nwpw:cif_filename nickel331.opt
driver; clear; maxiter 400; end; task paw optimize ignore
task paw optimize frequencies
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