Hi, --- You Lin <ylin at shell.cas.usf.edu> wrote: > smearing='methfessel-paxton', degauss=0.0002 degauss - as already replied by Stewart.
> conv_thr = 1.0e-2, This one looks not a good choice. Decrease at least down to 1e-6 (and test with lower threshold). > mixing_beta = 0.7 Try 0.1 and combine it with mixing_mode='local-TF' Hope they help. Bests, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
