Hi all,
I'm new with NWChem and QM in general. I tried to submit an input file but I got the following error:
geom_input: too many centers? 3000
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There is an error related to the specified geometry
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I am trying to calculate the polarizability of a large (10,000 atom) polymer system, where the box is periodic in x,y, and z. To do this I made the following input file, where i excluded most of the coordinates for simplicity:
start s-p-1
geometry units angstrom
H 0.936693251173493 0.950015378158331 0.952596184574183
C 0.932171405659065 0.962180144737754 0.966930027939623
C 0.954733488603639 0.968188188709686 0.982964669074146
[extra coordinates]
system crystal
lat_a 45.35310
lat_b 45.35310
lat_c 45.35310
alpha 90.00000
beta 90.00000
gamma 90.00000
end
end
basis
H library 6-31g*
C library 6-31g*
end
dft
mult 1
XC pbe0
end
property
response 1 0
velocity
end
title "s-p-1 polariability calculation"
task dft property
Because the system is periodic, I wrapped the coordinates so that they are in the simulation cell and x, y, and z under the "geometry units angstrom" are in fractional coordinates.
Is there anything obviously wrong that causes the error: geom_input: too many centers?"
Thank you
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