I read in the xyz coordinates:
""""""""""""""""""""""""""""""""""""""""echo
memory total 10000 mb
start NWPW_Water
title "NWPW_Water"
charge 0
geometry units angstroms nocenter noautosym noautoz
load format xyz "input.xyz"
end
NWPW
simulation_cell units angstroms
lattice
lat_a 11.4363
lat_b 11.4363
lat_c 11.4363
alpha 90.0
beta 90.0
gamma 90.0
end
end
xc pbe96-grimme3
lmbfgs
tolerances 1.0e-5 1.0e-5
cutoff 40.0
car-parrinello
fake_mass 500
time_step 5
loop 10 100000
nose-hoover 100.0 298.15 100.0 298.15 1 1
xyz_filename water_traj.xyz
end
end
task pspw energy
task pspw car-parrinello
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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