mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
58 lines
937 B
Text
58 lines
937 B
Text
&GLOBAL
|
|
PRINT_LEVEL LOW
|
|
PROJECT H2O-md
|
|
RUN_TYPE MD
|
|
&END GLOBAL
|
|
|
|
&MOTION
|
|
&MD
|
|
ENSEMBLE NVE
|
|
STEPS 100
|
|
TEMPERATURE 300.0
|
|
TIMESTEP 0.1
|
|
&END MD
|
|
&END MOTION
|
|
|
|
&FORCE_EVAL
|
|
METHOD Quickstep
|
|
&DFT
|
|
&MGRID
|
|
CUTOFF 300
|
|
&END MGRID
|
|
&QS
|
|
EPS_DEFAULT 1.0E-14
|
|
EPS_GVG 1.0E-8
|
|
EPS_PGF_ORB 1.0E-8
|
|
&END QS
|
|
&SCF
|
|
EPS_DIIS 0.4
|
|
EPS_SCF 3.0E-8
|
|
SCF_GUESS ATOMIC
|
|
&MIXING
|
|
ALPHA 0.4
|
|
METHOD DIRECT_P_MIXING
|
|
&END MIXING
|
|
&END SCF
|
|
&XC
|
|
&XC_FUNCTIONAL pade
|
|
&END XC_FUNCTIONAL
|
|
&END XC
|
|
&END DFT
|
|
&SUBSYS
|
|
&CELL
|
|
ABC 4.0 4.0 4.0
|
|
&END CELL
|
|
&COORD
|
|
H 0.000000 0.0 0.85
|
|
H 0.000000 0.0 0.0
|
|
&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
|