On 31/08/17 11:58, Ricardo Afonso wrote: > it does not seem that anyone came across the fact > that after a few 'bfgs' cycles the limit of 'scf' cycles is reached.
I don't know what you are talking about, I don't know by heart all the error messages in pw.x, and I'm not going to read all the code until I find one that may match your description. Why don't you help us, sending a copy of the output? kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
