[Pw_forum] convergence NOT achieved, stopping(additional information)

[Mahmoud Payami]

The cubic cell dimension is assummed to be 20.0 a.u.

M. Payami


  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
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