[CP2K-user] GEOMETRY OPT not converge

[Fabian Ducry]

Dear Shixun,

There are several things you should do:
 - decrease EPS_DEFAULT in DFT%QS to 1e-10, 1e-6 as you have it is not 
enough by far
 - decrease EPS_SCF to 1e-7
 - change SCF%MAX_SCF to 30 and add an OUTER_SCF to DFT%SCF
       &OUTER_SCF
         EPS_SCF 1e-7
         MAX_SCF 30
       &END OUTER_SCF
 - change SCF%SCF_GUESS to RESTART
 - increase MGRID%NGRID to 5

I would also recommend to use BFGS instead of LBFGS for small systems 
(<1000 atoms).

Fabian
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