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H2O-128.inp
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H2O-128.inp
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&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
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
&END OT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.6404 15.6404 15.6404
&END CELL
# 128 H2O (TIP5P,1bar,300K) a = 15.6404
&COORD
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H 1.693196 6.493418 9.388654
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H 5.849660 1.904585 9.354240
H 4.458877 2.303173 8.908431
H 5.856290 6.650150 3.713341
H 6.956707 7.685055 3.813075
H 14.578215 -0.136917 15.110099
H 15.036706 1.101780 14.370293
H 0.862260 12.331047 10.222329
H 0.576388 10.884751 9.878239
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H 6.630981 10.323694 0.777061
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H 10.169920 3.541428 11.031858
H 9.058984 4.472429 11.468839
H 12.939998 0.748518 6.560183
H 13.359162 -0.684568 6.310259
H 6.806079 13.363518 2.113876
H 8.230720 13.707514 1.734455
H 1.376337 4.428271 4.859101
H 0.026246 3.773603 4.657706
H 11.202848 10.713245 9.674853
H 11.207901 10.618858 8.163906
H 0.837038 2.574495 2.447059
H 0.139223 3.694244 1.704691
H 13.344499 9.479144 4.940640
H 12.047898 10.250105 4.812811
H 8.179005 2.196707 8.280643
H 8.921781 3.193061 7.416086
H 11.996578 12.747212 15.501818
H 11.029996 11.611989 15.239368
H 11.753251 3.258077 14.048538
H 11.376661 2.489403 12.799853
H 10.727878 5.872638 11.392980
H 12.187517 6.272930 11.359562
H 12.694899 7.220715 3.599910
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
&GLOBAL
PROJECT H2O-128
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.000001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION