Cell-opt

[Marco]

Hello,

We would need to see your entire input file to make suggestions. From what 
you show, you set the maximum number of SCF iterations per geometry step to 
500 but your system did not converge in the default maximum number of 
geometry optimization steps of 200. I have attached one of the input files 
that I have used in cell optimizations in case you find it helpful. If your 
input structure is periodic and the periodicity is not matched by the 
specified unit cell vectors, then this will surely lead to convergence 
problems stemming from a bad input structure.

Regards,
Marco

On Thursday, May 22, 2014 7:01:39 PM UTC-4, celio angel wrote:
>
> dear all users CP2k,I find a problem  in CELL-OPT. I input the cordonate 
> of my system but while .le système can't converge.my question concerne what 
> the origin of this probleme.the program comes at OPTIMIZATION STEP number 
> 200 and stops
>  my file input 
>     
>
> &QS
>
> METHOD 
>
> EPS_DEFAULT 1.0E-5
> &END QS 
>
>        &SCF 
>
>       MAX_SCF 500
>
>       EPS_SCF 1.0E-5
>
>     &END SCF
>
>     &XC
>
>       &XC_FUNCTIONAL
>
>       &END XC_FUNCTIONAL
>
>     &END XC
>    thank you 
>
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#&EXT_RESTART
#  RESTART_DEFAULT .TRUE.
#  RESTART_FILE_NAME RESTART_CALC
#&END EXT_RESTART
&GLOBAL
  BLACS_GRID SQUARE
  CALLGRAPH_FILE_NAME CALCULATION_DONE
  OUTPUT_FILE_NAME OUTPUT
#  PRINT_LEVEL MEDIUM
  PROGRAM_NAME CP2K
  PROJECT_NAME CELL_OPT 
  RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
  &CELL_OPT
    KEEP_ANGLES TRUE
    OPTIMIZER CG
    TYPE DIRECT_CELL_OPT
  &END CELL_OPT
  &GEO_OPT
    OPTIMIZER CG
  &END GEO_OPT
&END MOTION
&FORCE_EVAL
  STRESS_TENSOR ANALYTICAL
  METHOD QUICKSTEP
 &DFT
   CHARGE 0
   MULTIPLICITY 1
   BASIS_SET_FILE_NAME ./BASIS_MOLOPT
   POTENTIAL_FILE_NAME ./GTH_POTENTIALS
#   WFN_RESTART_FILE_NAME RESTART_WFN
   UKS
   PLUS_U_METHOD LOWDIN
   &PRINT
     &DFT_CONTROL_PARAMETERS
       FILENAME ./CNTRL_PARAMS
     &END DFT_CONTROL_PARAMETERS
     &PLUS_U
       FILENAME ./PLUS_U_OUTPUT
       &EACH
         QS_SCF 50
       &END EACH
     &END PLUS_U
   &END PRINT
  &MGRID
    COMMENSURATE
    CUTOFF 300
    NGRIDS 5
    REALSPACE
    RELATIVE_CUTOFF 80
   &RS_GRID
    DISTRIBUTION_TYPE AUTOMATIC
   &END RS_GRID
  &END MGRID
  &QS
    EPS_DEFAULT 1.0E-10
    EXTRAPOLATION ASPC
    EXTRAPOLATION_ORDER 3
    METHOD GPW
    PW_GRID NS-FULLSPACE
    MAP_CONSISTENT
  &END QS
  &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
  &XC
    FUNCTIONAL_ROUTINE NEW
    DENSITY_CUTOFF 1.0E-10
    GRADIENT_CUTOFF 1.0E-10
    TAU_CUTOFF 1.0E-10
    &XC_FUNCTIONAL 
      &PBE
        PARAMETRIZATION ORIG
        SCALE_C 1.0
        SCALE_X 1.0
      &END PBE
#      &LIBXC
#       FUNCTIONAL XC_HYB_GGA_XC_B3LYP 
#      &END LIBXC
    &END XC_FUNCTIONAL
    &XC_GRID
      USE_FINER_GRID
      XC_DERIV SPLINE2_SMOOTH
      XC_SMOOTH_RHO NN10
    &END XC_GRID 	 
  &END XC
 &END DFT
 &SUBSYS
   &PRINT 
     &CELL 
       FILENAME ./CELL_PARAMETERS
       &EACH
         CELL_OPT 1
       &END EACH
     &END CELL
   &END PRINT
   &CELL
     ABC 8.1733 8.1733 8.1733
     PERIODIC XYZ
   &END CELL
   &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
   &END KIND
   &KIND Mn
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q15
      &DFT_PLUS_U
#        INIT_U_RAMPING_EACH_SCF ON
        L 2
        U_MINUS_J [eV] 4.5
#        U_RAMPING [eV] 0.1
      &END DFT_PLUS_U 
   &END KIND
   &KIND Ni
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q18
      &DFT_PLUS_U
#        INIT_U_RAMPING_EACH_SCF ON
        L 2
        U_MINUS_J [eV] 5.96
#        U_RAMPING [eV] 0.1
      &END DFT_PLUS_U 
   &END KIND
   &TOPOLOGY
     COORD_FILE_FORMAT XYZ
     COORD_FILE_NAME GEOM.xyz
   &END TOPOLOGY
 &END SUBSYS
&END FORCE_EVAL