"autosym failed..."


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Forum Vet
6:40:57 PM PST - Thu, Dec 27th 2012
Ih autosym
Did some checking in the code, autosym cannot detect the high symmetry Ih group (has not been coded for that for some reason). The only suggestion I have right now is to input the geometry with the unique atoms and Ih symmetry. NWChem can handle Ih symmetry, it simply cannot automatically detect it. You'll need to identify the unique atoms to generate the whole molecule.

Here is where I got with that:

geometry
symmetry Ih
Pd 0.00000000 0.00000000 0.00000000
Pd 0.00000000 0.00000000 2.74998368 -> generates the next 11 atoms
  1. Pd -1.44575089 1.98990705 1.22983112
  2. Pd -2.33927505 -0.76007757 1.22983112
  3. Pd 0.00000098 -2.45965967 1.22983112
  4. Pd 2.33927505 -0.76007757 1.22983112
  5. Pd 1.44575247 1.98990589 1.22983112
  6. Pd 0.00000159 2.45966153 -1.22982739
  7. Pd -2.33927664 0.76007872 -1.22982739
  8. Pd -1.44575149 -1.98990891 -1.22982739
  9. Pd 1.44575149 -1.98990891 -1.22982739
  10. Pd 2.33927762 0.76007571 -1.22982739
  11. Pd -0.00000000 0.00000000 -2.74998368
Pd 0.00000000 0.00000000 5.49998140 -> generates the next 11 atoms
  1. Pd -2.89150915 3.97982425 2.45966852
  2. Pd -4.67856204 -1.52015902 2.45966852
  3. Pd 0.00000196 -4.91933189 2.45966852
  4. Pd 4.67856204 -1.52015902 2.45966852
  5. Pd 2.89151232 3.97982195 2.45966852
  6. Pd 0.00000317 4.91933561 -2.45966107
  7. Pd -4.67856521 1.52016132 -2.45966107
  8. Pd -2.89151036 -3.97982798 -2.45966107
  9. Pd 2.89151036 -3.97982798 -2.45966107
  10. Pd 4.67856717 1.52015529 -2.45966107
  11. Pd -0.00000000 0.00000000 -5.49998140

-> Some of the atoms below I have tried and generate too many atoms. Whole system might need to be rotated.

  1. Pd -0.00000346 3.97982633 2.45967095
  2. Pd -1.44575767 1.98991471 3.97982701
  3. Pd -2.33928504 -0.76007979 3.97982701
  4. Pd 0.00000000 -2.45966986 3.97982701
  5. Pd 2.33928504 -0.76007979 3.97982701
  6. Pd 1.44575767 1.98991471 3.97982701
  7. Pd -3.78503869 1.22983726 2.45967095
  8. Pd -1.44575383 4.44958365 0.00000000
  9. Pd -3.78503967 2.74999518 0.00000679
  10. Pd -2.33928406 -3.21974779 2.45966929
  11. Pd -4.67856803 -0.00000203 0.00000027
  12. Pd -3.78504019 -2.74999446 0.00000135
  13. Pd 2.33928476 -3.21974660 2.45967018
  14. Pd -1.44575798 -4.44958230 0.00000513
  15. Pd 1.44575725 -4.44958254 0.00000126
  16. Pd 3.78504065 1.22983457 2.45966929
  17. Pd 3.78504091 -2.74999348 0.00000126
  18. Pd 4.67856803 0.00000000 0.00000000
  19. Pd 1.44575896 4.44958198 0.00000027
  20. Pd 3.78504190 2.74999212 0.00000135
  21. Pd -2.33928245 3.21975026 -2.45966759
  22. Pd 2.33928761 3.21974934 -2.45966389
  23. Pd 0.00000172 2.45966825 -3.97982800
  24. Pd -3.78504322 -1.22983746 -2.45966389
  25. Pd -2.33928405 0.76007765 -3.97982800
  26. Pd 0.00000288 -3.97982902 -2.45966659
  27. Pd -1.44575639 -1.98991835 -3.97982565
  28. Pd 3.78504144 -1.22983754 -2.45966659
  29. Pd 1.44575930 -1.98991696 -3.97982529
  30. Pd 2.33928811 0.76007745 -3.97982565
end