lan haiping wrote:
> How do you think about the thread for electron scf : conv_thr = 1.D-6 ?
I think it is quite good. Consider that it will be reduced during
structural optimization. What is meaningless (way too small) is
the following:
etot_conv_thr = 1.d-8
This is however irrelevant for scf convergence.
> And only gamma k-point sampling for your cell seems not enough .
gamma may or may not be sufficient; I would try a denser grid in
the xy direction. The main problem in this case is however that
the system is treated as an insulator. It is sufficient to add
a few more bands and a broadening, as explained by Eyvaz
Paolo
(apologies if this message arrives twice: there was some problem
on the mailing list this morning)
--
Paolo Giannozzi, Democritos and University of Udine, Italy
