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. Best regards, Mahmoud Payami -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041121/c1dc4777/attachment.htm
