Dear all
i use this script to scan the energy profile. it runs and it give answers, BUT they are wrong. it give a constant energy from 5to 360 degree. the script is not working. I am using nwchem 6.0, is any of the script command doesnt work with nwchem 6 or python
echo
scratch_dir ./
start ptfe8
geometry units angstrom
C 0.08821539 2.004205030 0.000000000
F -0.93798425 2.920711330 0.000000000
F 0.86229375 2.208797920 -1.120105630
F 0.86229375 2.208797920 1.120105630
C -0.50574154 0.580946260 0.000000000
F -1.30866515 0.464156600 1.132429970
F -1.30866515 0.464156600 -1.132429970
C 0.50574154 -0.580946260 0.000000000
F 1.30866515 -0.464156600 1.132429970
F 1.30866515 -0.464156600 -1.132429970
C -0.08821539 -2.004205030 0.000000000
F -0.86229375 -2.208797920 -1.120105630
F 0.93798425 -2.920711330 0.000000000
F -0.86229375 -2.208797920 1.120105630
end
geometry adjust
zcoord
torsion 1 5 8 11 constant
end
end
driver
maxiter 1000 # max geometry optimization steps
end
python
geometry =
geometry adjust noprint
zcoord
torsion 1 5 8 11 %f constant
end
end
x = 0.00
while (x < 361.00):
input_parse(geometry % x)
energy = task_energy('dft')
energyopt = task_optimize('dft')
print 'Hello'
print ' x = %5.2f energy = %10.6f' % (x, energy)
x = x + 5.00
end
basis
end
task python
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