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  • #8

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Opened Feb 08, 2018 by Stephane Rols@rols
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Problem with DOS calculation...

From a VASP trajectory

  1. I select a bunch of H2O molecules ATOMS by ATOMS from the viewer and save in a "H2O" selection -> I control that the atoms indexes selected are correct.
  2. I launch a DOS calculation at the level "atoms" of group coordinate and selecting the "H2O" group of atoms

I have a DOS which consists of 2 atom type: H and O The H DOS is correct while the O DOS is totally wrong...

I relaunch the same calculation with NO atom selection (None). Then all the DOS seem correct...

?????

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Reference: scientific-software/mdanse#8