[CP2K-user] total energy positive

[lara kabalan]

Dear All,

I am trying to optiomise a structure using cp2k (I am very new to it), what 
I am optaining is a positive total energy, I have tried to change in the 
cutoff (increase it), changing in the optimiser without any success, the 
system is not charge it however if I look on the output it shows the charge 
is 678, and I can see that the structure will de destroyed at certain point,

here is the input 

&GLOBAL
   PROJECT test      ! Project name, remember to change it for each 
calculation 
   RUN_TYPE GEO_OPT
   PRINT_LEVEL MEDIUM 
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
   BASIS_SET_FILE_NAME  BASIS_MOLOPT   
   POTENTIAL_FILE_NAME  GTH_POTENTIALS 
   
    &MGRID              ! section required to define the cutoff of the 
grids in the program
      NGRIDS  4
      CUTOFF 700        ! for this system the default value is too small 
      REL_CUTOFF 50
    &END MGRID          ! and can lead to non-physical results
    
    &QS
      EPS_DEFAULT 1.0E-8 
      METHOD GPW
    &END QS

    &PRINT              ! section required to obtain the HOMO-LUMO gap.  
       &MO_CUBES
       WRITE_CUBE .FALSE. ! no cube file is generated
       NHOMO 1            ! but we require 1 HOMO and 1 LUMO  in the output 
       NLUMO 1            ! so that we get the band gap 
       &END
    &END

    &SCF
      SCF_GUESS RESTART
       EPS_SCF 1.0E-5 
       MAX_SCF 300
      &DIAGONALIZATION  .FALSE.
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &OT .TRUE.
        MINIMIZER DIIS
        PRECONDITIONER FULL_KINETIC
       &END OT
      &MIXING T
          METHOD DIRECT_P_MIXING
          ALPHA   0.2
      &END
    &END SCF

    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3
!            CALCULATE_C9_TERM .TRUE.
            PARAMETER_FILE_NAME dftd3.dat
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF 15.
            EPS_CN 0.01
            VERBOSE_OUTPUT
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
    &END XC
  &END DFT

  &PRINT
    &STRESS_TENSOR
      NDIGITS 6
    &END STRESS_TENSOR
  &END PRINT

  &SUBSYS
    &CELL
       ABC     12.876  17.171  13.420       
       ANGLES  90.00  90.00  90.00   
       PERIODIC XYZ
    &END CELL


    &COORD
     @INCLUDE  structure111.cp2k.xyz   
    &END COORD

    &KIND H  
     BASIS_SET     
TZVP-MOLOPT-GTH-q1                                              
     POTENTIAL     GTH-PBE-q1                 
    &END KIND
    &KIND O
    BASIS_SET     
TZVP-MOLOPT-GTH-q6                                                  
    POTENTIAL     GTH-PBE-q6                
    &END KIND
 &KIND C  
     BASIS_SET     
TZVP-MOLOPT-GTH-q4                                                   
     POTENTIAL     GTH-PBE-q4                  
    &END KIND

  &END SUBSYS
&END FORCE_EVAL

   &MOTION
     &GEO_OPT
      TYPE MINIMIZATION
      MAX_DR    1.0E-03
      MAX_FORCE 1.0E-03
      RMS_DR    1.0E-03
      RMS_FORCE 1.0E-03
      MAX_ITER  200
      OPTIMIZER BFGS
      &CG
        MAX_STEEP_STEPS  0
        RESTART_LIMIT 9.0E-01
      &END CG
     &END GEO_OPT
  &END MOTION

Thanks
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