[Pw_forum] convergence NOT achieved, stopping
mpayami at aeoi.org.ir
Sun Nov 21 10:45:51 CET 2004
Dear PW users,
I have checked example03 which deals with CO dimer and changed the input file appropriate for O2 case which gives a bond legth of 2.322 bohrs.
Further, I prepared the input for O3 case but I encounter with the message (after 1000 iterations):
convergence NOT achieved, stopping
I tried again with a mixing factor of beta=0.1 but nothing new happened.
For information, the initial positions of O atoms are (-3,0,0), (3,0,0) and (0,3,0).
I would be grateful if somebody comments how to manage it.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users