[CP2K-user] Geo_Opt

[alberto santonocito]

I have recently downloaded CP2K on my pc. I want to perform a geometry 
optimization of an isolated Fe (CO) 5 molecule contained in a cubic cell 
with side 12 angstroms. I created this input:
&GLOBAL
  PROJECT FeCO5
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &SUBSYS
    &CELL
      ABC 12.0 12.0 12.0
    &END CELL
    &COORD
       Fe      0.0000      0.0000      0.0000 
       C       0.0000      0.0000      1.8283 
       C       0.0000      1.8202      0.0000 
       C       1.5763     -0.9101      0.0000 
       C      -1.5763     -0.9101      0.0000 
       C       0.0000      0.0000     -1.8283 
       O       0.0000      0.0000      2.9665 
       O       0.0000      2.9626      0.0000 
       O       2.5657     -1.4813      0.0000 
       O      -2.5657     -1.4813      0.0000         
       O       0.0000      0.0000     -2.9665 
    &END COORD
     &KIND Fe
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q8
    &END KIND
    &KIND C
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q4
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME ./BASIS_SET
    POTENTIAL_FILE_NAME ./POTENTIAL
    &QS
      EPS_DEFAULT 1.0E-7
    &END QS
    &MGRID
      CUTOFF 400
      NGRIDS 4
      REL_CUTOFF 60
    &END MGRID
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-05
      MAX_SCF 200
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING T
        ALPHA 0.5
        METHOD PULAY_MIXING
        NPULAY 5
      &END MIXING
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
&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 CG
    &CG
      MAX_STEEP_STEPS  0
      RESTART_LIMIT 9.0E-01
    &END CG
  &END GEO_OPT
  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
      LIST 1
    &END FIXED_ATOMS
  &END CONSTRAINT
&END MOTION  
 

I wanted to know if this input into CP2K logic makes sense. I conclude by 
asking if I can run the calculation with the command "cp2k.popt -i 
FeCO5.inp -oFeCO5.out &". 
Thank you.


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