[CP2K-user] CP2K 101

[Henrique Junior]

Hello, guys,
To get started with CP2K I'm trying some basic experiments. As an example, 
the CELL_OPT/GEO-OPT for NaCl (using the initial unitary cell from a .cif 
taken from a databese on the web).
The problem is that even this very (supposedly) simple system is not 
converging after 2000 geometry iterations.
Could someone check my input and provide some hints for a better 
convergence?
P.S.: The intention is to use something like PBE (looks like TPSS can not 
be used for geometry opt, right?).

Here is my input:
&GLOBAL
 PROJECT NaCl
 RUN_TYPE CELL_OPT
 PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &CELL_OPT
    KEEP_ANGLES true
    KEEP_SYMMETRY true
    MAX_ITER 2000
    OPTIMIZER CG
    TYPE DIRECT_CELL_OPT
    EXTERNAL_PRESSURE 10000.0 0.0 0.0 0.0 10000.0 0.0 0.0 0.0 10000.0
    PRESSURE_TOLERANCE 10000
  &END CELL_OPT
  &GEO_OPT
    OPTIMIZER CG
  &END GEO_OPT
&END MOTION

&FORCE_EVAL
 STRESS_TENSOR DIAGONAL_ANALYTICAL
 METHOD QS

 &DFT

  &QS
    EPS_DEFAULT 1.0E-10
    EXTRAPOLATION ASPC
    EXTRAPOLATION_ORDER 3
    METHOD GPW
    PW_GRID NS-FULLSPACE
    MAP_CONSISTENT
  &END QS

  CHARGE 0
  MULTIPLICITY 1
  BASIS_SET_FILE_NAME  GTH_BASIS_SETS
  POTENTIAL_FILE_NAME  POTENTIAL

  &MGRID
    COMMENSURATE
    CUTOFF 300
    NGRIDS 5
    REALSPACE
    RELATIVE_CUTOFF 80
   &RS_GRID
    DISTRIBUTION_TYPE AUTOMATIC
   &END RS_GRID
  &END MGRID

  &XC
   &XC_FUNCTIONAL PBE
   &END XC_FUNCTIONAL
  &END XC
  &SCF
    EPS_SCF 1.0E-5
    MAX_DIIS 4
    MAX_SCF 500
    SCF_GUESS RESTART
   &OT 
      ALGORITHM IRAC
      ORTHO_IRAC POLY
      ENERGY_GAP 0.001     
      LINESEARCH 2PNT
      MINIMIZER CG
      PRECONDITIONER FULL_ALL
   &END OT
   &OUTER_SCF  T
      EPS_SCF     1.0000000000000000E-04
      MAX_SCF             500
      OPTIMIZER DIIS
   &END OUTER_SCF
  &END SCF
 &END DFT

 &SUBSYS
  &COORD
    Na      0.000000    0.000000    0.000000
    Cl     -2.810000    0.000000    0.000000
  &END COORD

    &KIND Na
      BASIS_SET DZVP-MOLOPT-SR-GTH-q9
      POTENTIAL GTH-PBE-q9
    &END KIND
    &KIND Cl
      BASIS_SET DZVP-MOLOPT-SR-GTH-q7
      POTENTIAL GTH-PBE-q7
    &END KIND

  &CELL
    ABC 5.62 5.62 5.62      
    ALPHA_BETA_GAMMA    90.00000 90.00000 90.00000      
  &END CELL
 &END SUBSYS

&END FORCE_EVAL 


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