[CP2K-user] [CP2K:10816] CP2K 101

[Henrique C. S. Junior]

To add one more information, my gradient looks like it is not even getting
closer to convergence:
 --------  Informations at step =  2432 ------------
  Optimization Method        =                   SD
  Total Energy               =       -62.2725854738
  Internal Pressure [bar]    =     12552.7580635129
  Real energy change         =         0.0000000000
  Decrease in energy         =                   NO
  Used time                  =                2.386

  Convergence check :
  Max. step size             =         0.0000000000
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0000000000
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0148514109
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0054882490
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      2552.7580635129
  Pressure Tolerance [bar]   =     10000.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

On Tue, Oct 9, 2018 at 1:05 PM Henrique Junior <henri... at gmail.com>
wrote:

> 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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-- 
*Henrique C. S. Junior*
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