Problem with DOS calculation...
From a VASP trajectory
- 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.
- 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...
?????