Some newbie questions about CP2K

C Mason bono... at gmail.com
Tue Jul 15 17:00:25 UTC 2014


Dear all researchers using cp2k,

    I'm a pretty new user of cp2k, and still learning functions of this 
program. I got some questions right now and really need help.
    The purpose of my research is to find all the possible products of 
asphalt oxidation. To begin with, I tried to learn if MD function in cp2k 
can do simulation of some reactions, and built a simple system containing 2 
methanol and 3 oxygen molecules in a 10X10X10 cell. Here's my input file:

Reactions are not observed in 1000 steps. Can someone help me figure out 
where the problem is?

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME /usr/share/cp2k/BASIS_MOLOPT
    POTENTIAL_FILE_NAME /usr/share/cp2k/GTH_POTENTIALS
    &MGRID
      CUTOFF 200
      NGRIDS 4
    &END MGRID
    &QS
      METHOD GAPW
    &END QS
    &SCF
      SCF_GUESS RESTART
      MAX_SCF 100
      EPS_SCF 1.0e-6
        &OUTER_SCF
        MAX_SCF 5
        EPS_SCF 1.0E-6
        &END
       &OT TRUE
         PRECONDITIONER FULL_ALL
         MINIMIZER CG
         ENERGY_GAP 0.001
       &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 10.0 10.0 10.0
    &END CELL
&COORD
O       5.83970000       2.50019000       2.50074000
O       4.73464200       2.52884200       2.59250500
O       5.55838800       3.09963100       7.32479800
O       4.53647400       3.49381100       7.50004500
O       6.39174700       7.49938300       4.80196400
O       7.49930100       7.46722100       4.85377500
C       6.90902000       4.30670800       4.62181700
O       5.64215600       4.88509800       4.49462900
H       5.20622900       4.78592700       5.38062100
H       6.81478300       3.23143200       4.88781800
H       7.49613100       4.83704900       5.40277500
H       7.44563600       4.38928400       3.65434100
C       3.27312300       5.91737700       3.17814600
O       4.20868900       6.89713900       3.52519000
H       4.62313400       7.19318900       2.67346300
H       3.77955300       5.06361100       2.67767800
H       2.50196900       6.34589000       2.50171900
H       2.77520500       5.54750300       4.09795900
&END COORD
  &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND
  &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
  &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-PBE-q4
    &END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT methanol_try2
  RUN_TYPE MD
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 1000
    TIMESTEP 1.0
    TEMPERATURE 800
    TEMP_TOL 100
    &BAROSTAT
      PRESSURE 1000
    &END BAROSTAT
    &THERMOSTAT
      TYPE CSVR
      &CSVR
        TIMECON 200
      &END CSVR
    &END THERMOSTAT
  &END MD
&PRINT
  &TRAJECTORY
      LOG_PRINT_KEY T
      FORMAT XYZ
      &EACH
        MD 5
      &END EACH
      ADD_LAST NUMERIC
    &END TRAJECTORY
&END PRINT
&END MOTION
&END

Many thanks!
Mason
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