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H2O-128_nonortho.inp
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&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-128_nonortho
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 15.6404 15.6404 15.6404
ALPHA_BETA_GAMMA 89.0 92.0 91.0
&END CELL
# 128 H2O (TIP5P,1bar,300K) a = 15.6404
&COORD
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H 12.399226 8.692890 3.407107
H 1.995254 8.322850 11.839802
H 0.706423 7.563149 11.608147
H 10.003095 4.632780 8.907355
H 10.980630 4.590207 7.752146
H 3.257893 13.092363 14.136724
H 2.487394 13.891684 13.107495
H 2.594800 2.360087 13.222239
H 3.067392 1.638961 11.977840
H 4.204283 7.807066 12.889816
H 4.120864 9.063058 13.730900
&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