[Pw_forum] The scf can't converge
Lorenzo Paulatto
paulatto at sissa.it
Sun May 17 19:16:23 CEST 2009
On Sun, May 17, 2009 17:18, wangweiphysics at yahoo.com.cn wrote:
> deduce it to 0.01, also failed.
You cannot jus reduce it, you have to test convergence with respect to the
number of kpoints. I second Axel for the rest, please check your input
file with xcrysden.
regards
--
Lorenzo Paulatto
SISSA & DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www: http://people.sissa.it/~paulatto/
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