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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