[Pw_forum] relax calculation including spin

Ben Hope bth20 at cam.ac.uk
Mon Feb 21 14:35:45 CET 2005



I am running a relax calculation on a cobalt structure. When I turn spin off
(nspin = 1) it converges. When I have spin on (nspin = 2) it does not
converge - it fails on one of the self-consistent calculations. That is it
reaches iteration 100 without falling within the convergence threshold which
I've set as easy as 10d-5. 


I'm not sure how to proceed other than setting the threshold even higher
(mixing beta already at 0.1). Is it possible to allow it further iterations?
Can I get the program to continue with the relaxation calculation even
though it's not converged to within the set limit? 






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