[Pw_forum] convergence NOT achieved, stopping

[Eyvaz Isaev]

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. 

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