Dear nwchem users,I want to optimize a system including copper crystals and a CO2.But it always goes wrong.
Here is my input file:
memory 2000 mb
scratch_dir ./scratch
permanent_dir ./perm
start cu
geometry
system crystal
lat_a 7.66849d0
lat_b 7.66849d0
lat_c 18.0748d0
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
Cu 1.27808422 1.27808422 1.80748000
Cu 1.27808422 3.83424500 1.80748000
Cu 1.27808422 6.39040578 1.80748000
Cu 3.83424500 1.27808422 1.80748000
Cu 3.83424500 3.83424500 1.80748000
Cu 3.83424500 6.39040578 1.80748000
Cu 6.39040578 1.27808422 1.80748000
Cu 6.39040578 3.83424500 1.80748000
Cu 6.39040578 6.39040578 1.80748000
Cu 1.27808422 1.27808422 5.42244000
Cu 1.27808422 3.83424500 5.42244000
Cu 1.27808422 6.39040578 5.42244000
Cu 3.83424500 1.27808422 5.42244000
Cu 3.83424500 3.83424500 5.42244000
Cu 3.83424500 6.39040578 5.42244000
Cu 6.39040578 1.27808422 5.42244000
Cu 6.39040578 3.83424500 5.42244000
Cu 6.39040578 6.39040578 5.42244000
Cu 0.00000000 0.00000000 3.61496000
Cu 0.00000000 2.55616078 3.61496000
Cu 0.00000000 5.11232922 3.61496000
Cu 2.55616078 0.00000000 3.61496000
Cu 2.55616078 2.55616078 3.61496000
Cu 2.55616078 5.11232922 3.61496000
Cu 5.11232922 0.00000000 3.61496000
Cu 5.11232922 2.55616078 3.61496000
Cu 5.11232922 5.11232922 3.61496000
Cu 0.00000000 0.00000000 0.00000000
Cu 0.00000000 2.55616078 0.00000000
Cu 0.00000000 5.11232922 0.00000000
Cu 2.55616078 0.00000000 0.00000000
Cu 2.55616078 2.55616078 0.00000000
Cu 2.55616078 5.11232922 0.00000000
Cu 5.11232922 0.00000000 0.00000000
Cu 5.11232922 2.55616078 0.00000000
Cu 5.11232922 5.11232922 0.00000000
C 3.80090782 3.53139454 -5.00000000
O 2.54250782 3.53139454 -5.00000000
O 5.05930782 3.53139454 -5.00000000
end
nwpw
pseudopotentials
Cu library HGH_LDA
end
xc pbe96
cutoff 40.0
tolerances 0.1E-04 0.1E-04
end
driver
maxiter 500
xyz rs
end
constraints
fix atom 10:27
end
task paw optimize
And the output file:
atom 38 coordinates 7.86166790136167
7.70062152850968 0.000000000000000E+000
atom 32 coordinates 8.05951765289258
8.05951765289258 0.000000000000000E+000
minimum distance 0.409818194176286
************ WARNING ******************
at least two atoms are only 0.217 angstrom apart
Please check your geometry input
************ WARNING ******************
If you like danger & want to skip this check
add the following input line
set geom:dont_verify .true.
------------------------------------------------------------------------
geom_input: geom_verify_coords failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
59: end
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
I'll grateful for your help.
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