geometry scanning problem

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Dear all,

I am trying to do a 2D geometry energy scanning with the python script whitin nwchem input file. I started out by trying a 1D scanning by rotating one torsinal angel by 360 degrees.

The python script in the input file is as following:





python
  from pes_scan import pes_scan
geom =
geometry adjust noprint
zcoord
torsion 1 9 10 12 cccc %f constant
end
end

results = pes_scan(geom, [-40], [320], 36, 'dft', task_energy)
end
task python






The program ran well but produces unreasonable results in the end:

[-40.0] -845.021321937
[-35.0] -845.020948478
[-30.0] -845.020079166
[-25.0] -845.018556189
[-20.0] -845.016250468
[-15.0] -845.013011093
[-10.0] -845.008678836
[-5.0] -845.003090911
[0.0] -844.996097155
[5.0] -844.987589247
[10.0] -844.977541072
[15.0] -844.966066594
[20.0] -844.953482269
[25.0] -844.940261932
[30.0] -844.927133384
[35.0] -844.914960003
[40.0] -844.904588209
[45.0] -844.896611947
[50.0] -844.891273666
[55.0] -844.888726728
[60.0] -844.878568878
[65.0] -844.866793904
[70.0] -844.853339799
[75.0] -844.838141293
[80.0] -844.821130956
[85.0] -844.80223707
[90.0] -844.781373527
[95.0] -844.758453299
[100.0] -844.733380971
[105.0] -844.706045793
[110.0] -844.676325869
[115.0] -844.644090599
[120.0] -844.60920834
[125.0] -844.571578812
[130.0] -844.542487629
[135.0] -844.511595119
[140.0] -844.478801504

restart from here--------


[140] -844.821569426
[145] -844.809947013
[150] -844.797023863
[155] -844.782647619
[160] -844.766627256
[165] -844.748743498
[170] -844.728742959
[175] -844.706335479
[180] -844.68119786
[185] -844.652960115
[190] -844.639059386
[195] -844.623529311
[200] -844.605913015
[205] -844.585505753
[210] -844.561219484
[215] -844.531198053
[220] -844.492296064
[225] -844.43898421
[230] -844.361353706
[235] -844.241899764
[240] -844.167842993
[245] -844.117043906
[250] -844.060761013
[255] -843.998191031
[260] -843.928496145
[265] -843.85054833
[270] -843.763537659
[275] -843.724084899
[280] -843.722035155
[285] -843.726538185
[290] -843.731507623
[295] -843.734805622
[300] -843.735587074
[305] -843.733665739
[310] -843.72922913
[315] -843.722646207
[320] -843.714347912





The overall trend was decreasing, which does not make much sense since the energy should be coming back to its original level after been rotated by 360 degrees.

Does anyone happened to know what the problem could be? It will be greatly appreciated if you can help me out!


Xiaojun Xu

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Please try:

    torsion 1 9 10 12 %f cccc constant

instead of

   torsion 1 9 10 12 cccc %f constant

Bert



Quote:Maxabruzzi Dec 8th 10:14 pm
Dear all,

I am trying to do a 2D geometry energy scanning with the python script whitin nwchem input file. I started out by trying a 1D scanning by rotating one torsinal angel by 360 degrees.

The python script in the input file is as following:





python
  from pes_scan import pes_scan
geom =
geometry adjust noprint
zcoord
torsion 1 9 10 12 cccc %f constant
end
end

results = pes_scan(geom, [-40], [320], 36, 'dft', task_energy)
end
task python






The program ran well but produces unreasonable results in the end:

[-40.0] -845.021321937
[-35.0] -845.020948478
[-30.0] -845.020079166
[-25.0] -845.018556189
[-20.0] -845.016250468
[-15.0] -845.013011093
[-10.0] -845.008678836
[-5.0] -845.003090911
[0.0] -844.996097155
[5.0] -844.987589247
[10.0] -844.977541072
[15.0] -844.966066594
[20.0] -844.953482269
[25.0] -844.940261932
[30.0] -844.927133384
[35.0] -844.914960003
[40.0] -844.904588209
[45.0] -844.896611947
[50.0] -844.891273666
[55.0] -844.888726728
[60.0] -844.878568878
[65.0] -844.866793904
[70.0] -844.853339799
[75.0] -844.838141293
[80.0] -844.821130956
[85.0] -844.80223707
[90.0] -844.781373527
[95.0] -844.758453299
[100.0] -844.733380971
[105.0] -844.706045793
[110.0] -844.676325869
[115.0] -844.644090599
[120.0] -844.60920834
[125.0] -844.571578812
[130.0] -844.542487629
[135.0] -844.511595119
[140.0] -844.478801504

restart from here--------


[140] -844.821569426
[145] -844.809947013
[150] -844.797023863
[155] -844.782647619
[160] -844.766627256
[165] -844.748743498
[170] -844.728742959
[175] -844.706335479
[180] -844.68119786
[185] -844.652960115
[190] -844.639059386
[195] -844.623529311
[200] -844.605913015
[205] -844.585505753
[210] -844.561219484
[215] -844.531198053
[220] -844.492296064
[225] -844.43898421
[230] -844.361353706
[235] -844.241899764
[240] -844.167842993
[245] -844.117043906
[250] -844.060761013
[255] -843.998191031
[260] -843.928496145
[265] -843.85054833
[270] -843.763537659
[275] -843.724084899
[280] -843.722035155
[285] -843.726538185
[290] -843.731507623
[295] -843.734805622
[300] -843.735587074
[305] -843.733665739
[310] -843.72922913
[315] -843.722646207
[320] -843.714347912





The overall trend was decreasing, which does not make much sense since the energy should be coming back to its original level after been rotated by 360 degrees.

Does anyone happened to know what the problem could be? It will be greatly appreciated if you can help me out!


Xiaojun Xu


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