[CP2K-user] [CP2K:17173] Problem with 2nd generation CPMD

[Onofrio Tau]

Dear CP2K community,

I'm new to CP2K and I'm trying to set up a second-generation Car-Parrinello 
(SGCP) MD simulation. I have started with a geometrically optimized system 
of toluene adsorbed on a 3-layer Cu slab (8x6). I would to know what 
sections/keywords in the input file must be used to correctly set up a 
SGCPMD simulation and, possibly, the best settings to improve the speed of 
such simulations since I have not found any related tutorial (but only few 
things in the cp2k google group). 
If I well understood, it has to be turn on the Langevin dynamics section in 
combination with the OT method. For example:

&FORCE_EVAL
  ...
  &DFT
    ...
    &QS
      METHOD GPW
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
      EPS_DEFAULT 1.0E-10
    &END QS
    ...
    &SCF
    ...
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE   ! or FULL_KINETIC
        MINIMIZER DIIS
        N_DIIS 7
      &END OT
      &OUTER_SCF
        MAX_SCF 3
        EPS_SCF 1.0E-05
      &END OUTER_SCF    
    ...
    &END SCF
    ...
  &END DFT
  ...
&END FORCE_EVAL

&MOTION
  &MD
    ENSEMBLE LANGEVIN
    ...
    &LANGEVIN
      GAMMA 0.001
    &END LANGEVIN
    ...
  &END MD
  ...
&END MOTION

Is it correct? To follow what I just mentioned, I prepared an input file 
(attached below) based on sections/keywords defined just above and I got 
from the output file (attached below) only 
    *"Leaving inner SCF loop after reaching   200 steps" *
(200 steps because I set MAX_SCF 200)
resulting in a very bad convergence. 
As a result, it seems that I have not been running any SGCPMD simulation 
but a simple bad BOMD. Am I missing something?
How can I correctly set up my input file for SGCPMD?

Any help would be greatly appreciated.
Thanks.

Onofrio

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