[Pw_forum] convergence NOT achieved, stopping(additional information)
mpayami at aeoi.org.ir
Sun Nov 21 11:47:51 CET 2004
The cubic cell dimension is assummed to be 20.0 a.u.
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.
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