Is my dimer run reasonable?
Posted: Sun Oct 09, 2011 5:18 pm
This is my dimer calucaltion after having been converged to 0.02.
Does it seem to be converging?
Some tags of My INCAR:
EDIFF = 1E-7
EDIFFG = -0.001
IBRION = 3
POTIM = 0
NSW = 300
IOPT = 2
DRotMax = 5
DdR = 1E-2
PW91 + U is considered with a single Gamma point for my 83 atoms supercell.
Does it seem to be converging?
Some tags of My INCAR:
EDIFF = 1E-7
EDIFFG = -0.001
IBRION = 3
POTIM = 0
NSW = 300
IOPT = 2
DRotMax = 5
DdR = 1E-2
PW91 + U is considered with a single Gamma point for my 83 atoms supercell.