geometry scanning problem

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Maxabruzzi Member
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3:14:13 PM PST - Thu, Dec 8th 2011
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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3:59:35 PM PST - Thu, Dec 22nd 2011

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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