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H2O-256.inp
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H2O-256.inp
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&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-256
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
&END OT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 19.7340 19.7340 19.7340
&END CELL
# 256 H2O (TIP5P,1bar,300K) a = 19.7340
&COORD
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&END COORD
&KIND H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL