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fxcoudert/geo_opt.inp

Created December 12, 2017 13:45
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geo_opt.inp
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME GO_water
RUN_TYPE GEO_OPT
&END GLOBAL
&FORCE_EVAL
METHOD QS
STRESS_TENSOR DIAGONAL_ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ../../data/BASIS_SET
POTENTIAL_FILE_NAME ../../data/POTENTIAL
&SCF
MAX_SCF 200
EPS_SCF 1.E-05
SCF_GUESS ATOMIC
&MIXING T
METHOD PULAY_MIXING
ALPHA 5.E-01
NBUFFER 5
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&OT ON
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END OT
&END SCF
&QS
EPS_DEFAULT 1.E-07
&END QS
&MGRID
NGRIDS 4
CUTOFF 600.
REL_CUTOFF 40.
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
R_CUTOFF 1.2000000000000000E+01
TYPE DFTD3
PARAMETER_FILE_NAME ../../data/dftd3.dat
REFERENCE_FUNCTIONAL PBE
LONG_RANGE_CORRECTION
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 14.7570 12.7800 10.0000
ALPHA_BETA_GAMMA 90.0 90.0 90.0
&END CELL
&COORD
C 0.000000 4.231460 -0.011000
C 0.002950 9.972230 0.038000
C 0.008850 0.002560 0.003000
C 0.016230 5.765060 -0.002000
C 1.217450 6.381050 0.028000
C 1.229260 2.029460 0.007000
C 1.230730 12.151220 -0.002000
C 1.232210 10.622740 0.013000
C 1.232210 3.555400 -0.008000
C 1.232210 7.799630 -0.038000
C 11.052990 11.994030 -0.005000
C 11.052990 3.573290 0.010000
C 11.054470 10.612510 0.005000
C 11.057420 7.795800 -0.004000
C 11.069230 2.168770 0.001000
C 11.076600 6.383610 0.006000
C 12.288150 9.978620 0.003000
C 12.294060 12.778720 0.041000
C 12.295530 1.433920 -0.007000
C 12.295530 4.200790 0.001000
C 12.299960 8.552380 0.004000
C 12.302910 5.615530 -0.006000
C 13.518890 2.189210 0.001000
C 13.518890 6.390000 0.006000
C 13.526270 3.577120 0.032000
C 13.527740 10.617620 -0.007000
C 13.529220 12.070710 -0.277000
C 13.541020 7.817530 -0.001000
C 14.740770 8.554930 0.001000
C 14.751100 1.400690 0.001000
C 2.448190 5.600200 -0.001000
C 2.451140 0.000000 -0.003000
C 2.465890 1.399410 0.000000
C 2.470320 4.194400 0.008000
C 2.470320 9.976070 -0.003000
C 2.473270 8.580490 0.005000
C 3.680400 3.588620 0.001000
C 3.686300 10.585670 -0.003000
C 3.689250 12.005530 0.204000
C 3.689250 7.825190 0.008000
C 3.695150 2.168770 0.001000
C 3.699580 6.387440 -0.001000
C 4.902280 1.405800 0.004000
C 4.909650 9.982460 -0.004000
C 4.914080 8.579210 0.000000
C 4.921460 4.227620 0.001000
C 4.927360 0.002560 -0.003000
C 4.931790 5.614250 0.006000
C 6.135960 2.187940 -0.002000
C 6.137440 6.387440 -0.004000
C 6.146290 3.595010 0.003000
C 6.149240 10.772260 0.203000
C 6.153670 12.181900 -0.002000
C 6.153670 7.794520 0.000000
C 7.369650 4.198230 -0.004000
C 7.369650 8.579210 0.000000
C 7.375550 5.620640 0.005000
C 7.385880 9.981180 -0.003000
C 7.388830 12.774890 0.003000
C 7.391780 1.405800 -0.002000
C 8.600380 10.593340 -0.001000
C 8.601860 6.388720 -0.027000
C 8.606280 12.014480 0.002000
C 8.613660 3.587350 0.000000
C 8.613660 7.797080 -0.001000
C 8.622520 2.186660 0.006000
C 9.822260 8.575380 0.006000
C 9.825210 5.604030 0.003000
C 9.831110 12.774890 0.000000
C 9.832590 1.421140 0.001000
C 9.834060 9.977350 0.001000
C 9.835540 4.194400 -0.003000
H 1.230730 7.789410 -2.565000
H 12.285200 4.194400 -2.578000
H 12.297010 0.002560 2.566000
H 13.523310 6.390000 2.570000
H 13.526270 11.964640 -2.551000
H 3.689250 11.565900 2.353000
H 6.249590 11.283460 2.287000
H 7.379980 5.790620 2.570000
O 0.613890 10.192050 1.404000
O 0.613890 3.802050 -1.394000
O 1.227780 7.795800 -1.607000
O 10.453860 5.996380 1.210000
O 11.681640 8.193260 -1.209000
O 12.298480 4.202060 -1.611000
O 12.299960 12.773610 1.606000
O 12.913850 10.177990 -1.209000
O 13.523310 6.395110 1.609000
O 13.527740 12.195950 -1.617000
O 3.075360 5.996380 -1.209000
O 3.689250 12.189560 1.618000
O 6.147770 10.579280 1.621000
O 6.764610 1.803260 -1.210000
O 7.379980 5.798290 1.609000
H 2.497632 0.861773 7.431881
H 3.684223 0.023204 8.177196
O 2.833477 -0.052753 7.658306
H 4.302321 0.528220 6.129240
H 5.747974 0.893835 5.463582
O 5.161182 0.150459 5.782724
H 9.522166 11.226785 8.029304
H 9.963003 9.667408 7.827570
O 10.298225 10.602270 7.939131
H 8.519953 2.819034 4.898213
H 7.303454 2.167309 4.025245
O 7.608785 2.980937 4.518769
H 4.363565 6.453390 6.420264
H 4.105103 5.001528 7.121677
O 4.589453 5.871994 7.202166
H 8.078501 8.719341 5.766358
H 8.124845 7.897436 4.356034
O 8.003881 8.798040 4.772046
H 0.813552 1.360432 2.575067
H -0.003348 -0.003142 2.200862
O 0.093095 0.971241 2.000706
H 12.928136 9.472015 5.572738
H 11.491205 9.841298 6.255047
O 12.468714 10.049178 6.248187
H 7.986906 10.983774 5.014049
H 9.259968 10.566347 5.947729
O 8.572216 11.270066 5.772909
H 11.817264 -0.034384 6.263358
H 10.510843 0.908772 6.528704
O 10.820878 -0.024383 6.350142
H 8.090705 10.043293 2.698908
H 8.845305 8.712942 2.126691
O 8.965812 9.669080 2.391384
H 0.803688 -0.070450 4.244650
H -0.000206 -0.007076 5.664660
O 0.902584 0.012930 5.236459
H 3.252065 7.789250 2.163947
H 2.007956 8.298131 3.091267
O 2.442050 8.375226 2.194382
H 11.390753 7.683634 6.671077
H 12.790587 7.051012 7.225101
O 11.825709 6.863829 7.044107
H 0.892608 9.894117 6.890039
H 0.002194 8.879402 5.971232
O -0.009755 9.479628 6.770213
H 5.096311 10.445691 4.046018
H 3.969233 9.431546 3.439476
O 4.825999 9.908599 3.246717
H 1.926396 5.808663 6.780141
H 0.370019 5.772050 7.273129
O 1.315857 5.595101 7.543063
H 4.529087 7.355693 3.901514
H 3.500627 6.120184 4.188697
O 4.457535 6.367871 4.041179
H 11.441384 11.250694 2.940359
H 12.910848 11.203574 3.651095
O 11.926223 11.252247 3.815200
H 10.447205 5.335133 7.818725
H 9.652178 6.761457 7.803864
O 9.545448 5.767825 7.813287
H 10.476509 3.084273 6.847308
H 9.300337 3.461601 7.915451
O 10.213719 3.069340 7.812262
H 9.434485 6.594211 5.547482
H 10.330785 5.314112 5.073476
O 10.247687 6.047301 5.747504
H 2.533340 0.045516 2.190453
H 3.259421 1.501356 2.048946
O 3.373777 0.516682 1.921965
H 4.939711 8.811066 5.509356
H 6.159261 7.740303 5.328105
O 5.837200 8.657333 5.095474
H 1.160803 4.370613 3.079109
H 0.358179 3.435912 2.007280
O 1.233958 3.584291 2.465298
H 4.426462 3.213932 2.950404
H 5.899271 3.787115 3.361478
O 5.376169 2.964606 3.140960
H 0.488235 0.075310 7.857586
H 0.532414 1.705301 7.946275
O -0.012534 0.918168 7.659501
H 12.018142 2.067188 3.261373
H 10.764445 1.578345 2.336190
O 11.626267 2.084331 2.341288
H 7.586748 5.699704 4.757508
H 6.145130 5.541903 5.508191
O 6.788765 5.108862 4.878117
H 8.926896 1.295934 8.003875
H 8.445503 -0.070264 8.757833
O 9.083794 0.311915 8.090517
H 11.876130 4.942314 2.513008
H 13.300952 4.252422 2.112231
O 12.433750 4.115518 2.589729
H 4.660835 1.973077 7.893054
H 5.404375 3.426248 7.939199
O 5.260724 2.600033 7.395584
H 2.817956 7.758192 5.556208
H 2.450099 9.256467 5.020914
O 2.077779 8.415066 5.411050
H -0.008864 6.078480 2.174264
H 1.604225 6.332118 2.191567
O 0.708563 6.775374 2.181669
H 7.837170 1.113583 6.105174
H 6.989282 0.161637 7.125749
O 7.643281 0.168784 6.370091
H 9.344102 6.693256 2.977849
H 10.907811 6.679488 3.448287
O 10.161175 7.253772 3.114345
H 7.520987 10.335994 7.829977
H 6.583763 10.175175 6.502408
O 6.654166 10.597961 7.405227
H 10.283239 9.828095 4.145859
H 11.476116 8.713650 4.104059
O 10.573825 8.929612 4.475566
H 2.989356 3.163352 6.660696
H 2.585095 2.910408 8.222516
O 2.228091 3.053865 7.300153
H 7.085380 -0.005165 3.404688
H 6.581790 -0.004219 1.851277
O 7.003045 0.544101 2.572855
H 2.633305 2.422769 3.944853
H 2.520441 1.506993 5.292186
O 2.149632 1.661408 4.377067
H 9.123135 -0.044411 2.581510
H 8.619897 -0.095203 1.028816
O 9.416407 -0.007208 1.625987
H 7.977002 4.715655 6.685976
H 7.438734 3.176682 6.778272
O 7.176965 4.138447 6.850869
H 8.629732 2.075423 2.273043
H 7.154476 2.659528 1.886873
O 8.108328 2.902074 2.060431
H -0.006058 2.191367 5.593477
H -0.032489 2.756644 4.061663
O -0.018210 1.932868 4.627325
H 11.510945 0.095635 8.435441
H 12.904317 0.811978 7.974945
O 12.501176 -0.019901 8.354734
H 0.781211 4.238918 5.750584
H 2.203281 4.544569 5.008301
O 1.508899 3.848233 5.186444
H 10.077157 3.689223 2.639891
H 8.867364 4.432292 3.446698
O 9.789672 4.541384 3.077603
H 4.760709 8.059475 7.868782
H 6.336307 8.484854 7.925652
O 5.661174 7.915508 7.457863
H 5.712394 7.159140 2.058702
H 6.657395 8.490623 2.087259
O 6.303434 7.729427 2.629547
H 2.286212 11.270730 5.888415
H 1.846099 11.250609 4.315970
O 1.511165 11.231822 5.257379
H 12.168325 2.723158 5.355247
H 10.763010 3.195613 4.670729
O 11.641002 3.508804 5.031043
H 12.502395 6.874973 4.950756
H 12.674140 5.374248 5.571254
O 13.152900 6.139965 5.143174
H 4.973021 0.607075 3.426881
H 3.612476 0.011287 4.105587
O 4.153823 0.837306 3.952548
H 12.076618 7.983452 2.117333
H 12.597875 9.527841 2.216538
O 12.882368 8.569899 2.202570
H 10.897267 0.428636 4.205036
H 9.359311 0.305581 4.740049
O 10.034868 0.918993 4.332455
H -0.008252 5.736597 4.346581
H 1.365503 6.619395 4.359022
O 0.367124 6.663685 4.351018
H 7.530806 6.865899 6.808024
H 6.669401 6.005710 7.896485
O 7.461870 6.601377 7.770154
H 4.616105 5.254451 2.152179
H 3.080283 4.707506 2.058419
O 3.655873 5.524277 2.077566
H 4.486464 2.663900 5.130150
H 4.409548 4.289866 4.999735
O 4.959564 3.522674 5.327888
SCALED F
&END COORD
&KIND C
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
MASS 2.014101777
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
NUMBER_OF_ATOMS 275
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
# &MOTION
# &MD
# ENSEMBLE NVT
# &THERMOSTAT
# TYPE CSVR
# &CSVR
# TIMECON 1000
# &END CSVR
# &END THERMOSTAT
# STEPS 70000
# TEMPERATURE 1000
# TIMESTEP 0.5
# &END MD
# &PRINT
# &RESTART
# &EACH
# MD 32
# &END EACH
# &END RESTART
# &END PRINT
# &END MOTION
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