The ABINIT Users Mailing List ( CLOSED )

[<ilukacevic@fizika.unios.hr>]

Hi!

I've tried both with iscf=5 in the 1st dataset and with iprcel=45. Both
succeeded in driving the 2nd dataset through. But iscf=5 gave a better
converged gs wf (to 10^-11), while iscf=7 still gave wf converged up to 10^-7.

I don't think that ecut 60 is too high. I'm testing the ecut convergence and
elastic constants do not seem to be converged up so far (i'm trying now ecut
70, 80 and 90 with GGA psp). With HGH psps, elastic constant were not 
converged
until ecut 80 Ha.

Thank You very much for Your help.

Greets!

Igor Lukacevic