[CP2K-user] [CP2K:13276] run geo-opt by gpaw

[Fabian Ducry]

Dear Sunshixun,

I am not very familiar with GAPW calculations but here are a couple of 
hints:

SCF/OUTER_SCF: EPS_SCF should always be the same in the inner and outer 
loop:
MAX_SCF 30
EPS_SCF 1e-7
&OUTER_SCF
         EPS_SCF 1e-7
         MAX_SCF 30
&END OUTER_SCF

With GAPW the recommended PRECONDITIONER is FULL_ALL

Increase EPS_SCF for the first couple of CELL_OPT iterations. The SCF does 
not converge to 1e-7 for the starting geometry.

You might also want to decrease EPS_DEFAULT to 1e-12

Best,
Fabian
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