mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
60 lines
1 KiB
Text
60 lines
1 KiB
Text
&GLOBAL
|
|
PRINT_LEVEL SILENT
|
|
PROJECT H2O_MC
|
|
RUN_TYPE MC
|
|
&END GLOBAL
|
|
|
|
&MOTION
|
|
&MC
|
|
IUPTRANS 100
|
|
IUPVOLUME 100
|
|
LSTOP no
|
|
NCHAIN 1
|
|
NSTEP 100
|
|
NUNITS 3
|
|
PMTRAION 0.33
|
|
PMTRANS 0.67
|
|
PMVOLUME 0.00
|
|
PRESSURE 1.013
|
|
RMROT 0.4
|
|
RMTRANS 0.1
|
|
RMVOLUME 0.1
|
|
TEMPERATURE 300.0
|
|
&END MC
|
|
&END MOTION
|
|
|
|
&FORCE_EVAL
|
|
METHOD Quickstep
|
|
&DFT
|
|
&MGRID
|
|
CUTOFF 200
|
|
&END MGRID
|
|
&QS
|
|
&END QS
|
|
&SCF
|
|
SCF_GUESS ATOMIC
|
|
&END SCF
|
|
&XC
|
|
&XC_FUNCTIONAL Pade
|
|
&END XC_FUNCTIONAL
|
|
&END XC
|
|
&END DFT
|
|
&SUBSYS
|
|
&CELL
|
|
ABC 3.9 3.9 3.9
|
|
&END CELL
|
|
&COORD
|
|
O 1.6774918793 2.2042975373 1.3640308195 H2O
|
|
H 2.6143994504 2.4469685171 1.5840708590 H2O
|
|
H 1.6462175039 1.4956665766 0.7199456473 H2O
|
|
&END COORD
|
|
&KIND H
|
|
BASIS_SET DZVP-GTH-PADE
|
|
POTENTIAL GTH-PADE-q1
|
|
&END KIND
|
|
&KIND O
|
|
BASIS_SET DZVP-GTH-PADE
|
|
POTENTIAL GTH-PADE-q6
|
|
&END KIND
|
|
&END SUBSYS
|
|
&END FORCE_EVAL
|