element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 16:11:43 -49.238783 2.718748 BFGS: 1 16:11:43 -51.188706 1.913517 BFGS: 2 16:11:43 -47.579355 9.529116 BFGS: 3 16:11:43 -51.354893 0.702984 BFGS: 4 16:11:44 -51.387561 0.309158 BFGS: 5 16:11:44 -51.420092 0.323301 BFGS: 6 16:11:44 -51.431824 0.264666 BFGS: 7 16:11:45 -51.470221 0.337487 BFGS: 8 16:11:45 -51.523217 0.553197 BFGS: 9 16:11:45 -51.595384 0.614540 BFGS: 10 16:11:46 -51.662843 0.508844 BFGS: 11 16:11:46 -51.718580 0.322034 BFGS: 12 16:11:47 -51.757637 0.205679 BFGS: 13 16:11:47 -51.779053 0.221264 BFGS: 14 16:11:47 -51.785826 0.202163 BFGS: 15 16:11:47 -51.790261 0.193305 BFGS: 16 16:11:47 -51.796847 0.161058 BFGS: 17 16:11:47 -51.801162 0.157280 BFGS: 18 16:11:47 -51.804493 0.204318 BFGS: 19 16:11:48 -51.808994 0.209993 BFGS: 20 16:11:48 -51.815898 0.264064 BFGS: 21 16:11:48 -51.824763 0.299483 BFGS: 22 16:11:48 -51.835305 0.327617 BFGS: 23 16:11:48 -51.847260 0.349896 BFGS: 24 16:11:48 -51.860478 0.368009 BFGS: 25 16:11:48 -51.874854 0.383808 BFGS: 26 16:11:48 -51.890309 0.397336 BFGS: 27 16:11:48 -51.906766 0.407372 BFGS: 28 16:11:48 -51.924134 0.413362 BFGS: 29 16:11:48 -51.942285 0.414611 BFGS: 30 16:11:48 -51.961030 0.410456 BFGS: 31 16:11:48 -51.980103 0.400506 BFGS: 32 16:11:49 -51.999168 0.384900 BFGS: 33 16:11:49 -52.017863 0.364453 BFGS: 34 16:11:49 -52.035867 0.340534 BFGS: 35 16:11:49 -52.052955 0.314696 BFGS: 36 16:11:49 -52.069013 0.288261 BFGS: 37 16:11:49 -52.084013 0.262097 BFGS: 38 16:11:49 -52.097972 0.236634 BFGS: 39 16:11:49 -52.110928 0.212028 BFGS: 40 16:11:49 -52.122918 0.188312 BFGS: 41 16:11:49 -52.133973 0.165489 BFGS: 42 16:11:50 -52.144118 0.143560 BFGS: 43 16:11:50 -52.153375 0.122536 BFGS: 44 16:11:50 -52.161761 0.119564 BFGS: 45 16:11:50 -52.169288 0.119539 BFGS: 46 16:11:50 -52.175970 0.119051 BFGS: 47 16:11:51 -52.181818 0.118082 BFGS: 48 16:11:51 -52.186844 0.116591 BFGS: 49 16:11:52 -52.191066 0.114519 BFGS: 50 16:11:52 -52.194507 0.111770 BFGS: 51 16:11:52 -52.197209 0.108188 BFGS: 52 16:11:53 -52.199245 0.103496 BFGS: 53 16:11:53 -52.200767 0.097143 BFGS: 54 16:11:53 -52.202148 0.087864 BFGS: 55 16:11:54 -52.203888 0.076015 BFGS: 56 16:11:54 -52.207826 0.071548 BFGS: 57 16:11:54 -52.212879 0.155782 BFGS: 58 16:11:55 -52.217970 0.177925 BFGS: 59 16:11:55 -52.223135 0.447964 BFGS: 60 16:11:55 -52.231180 0.348295 BFGS: 61 16:11:56 -52.244414 0.179828 BFGS: 62 16:11:56 -52.250415 0.136413 BFGS: 63 16:11:56 -52.255221 0.118219 BFGS: 64 16:11:57 -52.259508 0.106616 BFGS: 65 16:11:57 -52.263354 0.098078 BFGS: 66 16:11:57 -52.266751 0.088693 BFGS: 67 16:11:58 -52.269671 0.078175 BFGS: 68 16:11:58 -52.272083 0.066372 BFGS: 69 16:11:58 -52.273960 0.053112 BFGS: 70 16:11:58 -52.275273 0.043400 BFGS: 71 16:11:59 -52.276006 0.040674 BFGS: 72 16:11:59 -52.276212 0.037956 BFGS: 73 16:11:59 -52.276378 0.035264 BFGS: 74 16:11:59 -52.276980 0.047063 BFGS: 75 16:12:00 -52.277860 0.075916 BFGS: 76 16:12:00 -52.279561 0.110824 BFGS: 77 16:12:00 -52.282192 0.136534 BFGS: 78 16:12:00 -52.285428 0.148855 BFGS: 79 16:12:01 -52.289352 0.152303 BFGS: 80 16:12:01 -52.292750 0.146038 BFGS: 81 16:12:01 -52.295532 0.134783 BFGS: 82 16:12:02 -52.297879 0.120643 BFGS: 83 16:12:02 -52.299865 0.104705 BFGS: 84 16:12:02 -52.301522 0.087579 BFGS: 85 16:12:02 -52.302864 0.069625 BFGS: 86 16:12:03 -52.303901 0.051089 BFGS: 87 16:12:03 -52.304639 0.032274 BFGS: 88 16:12:03 -52.305100 0.023325 BFGS: 89 16:12:03 -52.305336 0.029196 BFGS: 90 16:12:04 -52.305533 0.033794 BFGS: 91 16:12:04 -52.306291 0.044490 BFGS: 92 16:12:04 -52.307443 0.050503 BFGS: 93 16:12:04 -52.309191 0.048294 BFGS: 94 16:12:05 -52.311779 0.037740 BFGS: 95 16:12:05 -52.314419 0.065404 BFGS: 96 16:12:05 -52.315512 0.027749 BFGS: 97 16:12:06 -52.316012 0.014794 BFGS: 98 16:12:06 -52.316094 0.010228 BFGS: 99 16:12:06 -52.316134 0.011664 BFGS: 100 16:12:07 -52.316183 0.010499 BFGS: 101 16:12:07 -52.316288 0.009904 BFGS: 102 16:12:07 -52.316448 0.021550 BFGS: 103 16:12:08 -52.316739 0.037480 BFGS: 104 16:12:08 -52.317220 0.051427 BFGS: 105 16:12:08 -52.317886 0.054679 BFGS: 106 16:12:08 -52.318459 0.048617 BFGS: 107 16:12:08 -52.318756 0.030940 BFGS: 108 16:12:08 -52.318896 0.019506 BFGS: 109 16:12:08 -52.318940 0.010189 BFGS: 110 16:12:08 -52.318959 0.009681 BFGS: 111 16:12:08 -52.318994 0.013334 BFGS: 112 16:12:09 -52.319085 0.020333 BFGS: 113 16:12:09 -52.319312 0.036395 BFGS: 114 16:12:09 -52.319803 0.056001 BFGS: 115 16:12:09 -52.320603 0.071206 BFGS: 116 16:12:09 -52.321447 0.052709 BFGS: 117 16:12:10 -52.321801 0.010667 BFGS: 118 16:12:10 -52.321848 0.011961 BFGS: 119 16:12:10 -52.321858 0.007919 BFGS: 120 16:12:11 -52.321864 0.003117 BFGS: 121 16:12:11 -52.321865 0.003007 BFGS: 122 16:12:11 -52.321866 0.003156 BFGS: 123 16:12:11 -52.321868 0.003437 BFGS: 124 16:12:11 -52.321872 0.003859 BFGS: 125 16:12:12 -52.321883 0.005590 BFGS: 126 16:12:12 -52.321906 0.009398 BFGS: 127 16:12:12 -52.321950 0.012643 BFGS: 128 16:12:12 -52.322004 0.011123 BFGS: 129 16:12:13 -52.322037 0.004282 BFGS: 130 16:12:13 -52.322043 0.002815 BFGS: 131 16:12:13 -52.322044 0.002881 BFGS: 132 16:12:13 -52.322045 0.002906 BFGS: 133 16:12:14 -52.322046 0.002971 BFGS: 134 16:12:14 -52.322048 0.003042 BFGS: 135 16:12:14 -52.322055 0.003138 BFGS: 136 16:12:14 -52.322072 0.004210 BFGS: 137 16:12:14 -52.322113 0.006866 BFGS: 138 16:12:15 -52.322203 0.011455 BFGS: 139 16:12:15 -52.322317 0.015663 BFGS: 140 16:12:15 -52.322445 0.016982 BFGS: 141 16:12:15 -52.322565 0.014095 BFGS: 142 16:12:16 -52.322648 0.008225 BFGS: 143 16:12:16 -52.322670 0.002807 BFGS: 144 16:12:16 -52.322672 0.001542 BFGS: 145 16:12:16 -52.322672 0.000210 BFGS: 146 16:12:16 -52.322672 0.000450 BFGS: 147 16:12:17 -52.322672 0.000220 BFGS: 148 16:12:17 -52.322672 0.000027 BFGS: 149 16:12:17 -52.322672 0.000007 BFGS: 150 16:12:17 -52.322672 0.000002 BFGS: 151 16:12:18 -52.322672 0.000000 BFGS: 152 16:12:18 -52.322672 0.000000 BFGS: 153 16:12:18 -52.322672 0.000000 Minimization converged after 153 steps. Maximum force component: 8.480314448511598e-09 eV/Angstrom Maximum stress component: 2.2418939523572574e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.95211764 0.56053673 0.79978616] [0.54788236 0.43946327 0.29978616] [0.04788236 0.06053673 0.70021384] [0.45211764 0.93946327 0.20021384] [0.04788236 0.43946327 0.20021384] [0.45211764 0.56053673 0.70021384] [0.95211764 0.93946327 0.29978616] [0.54788236 0.06053673 0.79978616] [0.83835825 0.71458077 0.86704954] [0.66164175 0.28541923 0.36704954] [0.16164175 0.21458077 0.63295046] [0.33835825 0.78541923 0.13295046] [0.16164175 0.28541923 0.13295046] [0.33835825 0.71458077 0.63295046] [0.83835825 0.78541923 0.36704954] [0.66164175 0.21458077 0.86704954] [0.72295257 0.64638599 0.00252823] [0.77704743 0.35361401 0.50252823] [0.27704743 0.14638599 0.49747177] [0.22295257 0.85361401 0.99747177] [0.27704743 0.35361401 0.99747177] [0.22295257 0.64638599 0.49747177] [0.72295257 0.85361401 0.50252823] [0.77704743 0.14638599 0.00252823]] cellpar = Cell([[6.767877385878159, -3.372344965542177e-36, 0.0], [-1.423952352176398e-35, 6.396207826973555, 0.0], [0.0, 0.0, 7.427597241200156]]) forces = [[ 5.47564943e-09 -8.48031445e-09 -3.23429290e-09] [-5.47564943e-09 8.48031445e-09 -3.23429290e-09] [-5.47564943e-09 -8.48031445e-09 3.23429290e-09] [ 5.47564943e-09 8.48031445e-09 3.23429290e-09] [-5.47564943e-09 8.48031445e-09 3.23429290e-09] [ 5.47564943e-09 -8.48031445e-09 3.23429290e-09] [ 5.47564943e-09 8.48031445e-09 -3.23429290e-09] [-5.47564943e-09 -8.48031445e-09 -3.23429290e-09] [-6.11256148e-09 6.99993817e-09 3.99587546e-09] [ 6.11256148e-09 -6.99993817e-09 3.99587546e-09] [ 6.11256148e-09 6.99993817e-09 -3.99587546e-09] [-6.11256148e-09 -6.99993817e-09 -3.99587546e-09] [ 6.11256148e-09 -6.99993817e-09 -3.99587546e-09] [-6.11256148e-09 6.99993817e-09 -3.99587546e-09] [-6.11256148e-09 -6.99993817e-09 3.99587546e-09] [ 6.11256148e-09 6.99993817e-09 3.99587546e-09] [-1.27421635e-10 -5.94917032e-10 1.78830062e-09] [ 1.27421635e-10 5.94917032e-10 1.78830062e-09] [ 1.27421635e-10 -5.94917032e-10 -1.78830062e-09] [-1.27421635e-10 5.94917032e-10 -1.78830062e-09] [ 1.27421635e-10 5.94917032e-10 -1.78830062e-09] [-1.27421635e-10 -5.94917032e-10 -1.78830062e-09] [-1.27421635e-10 5.94917032e-10 1.78830062e-09] [ 1.27421635e-10 -5.94917032e-10 1.78830062e-09]] stress = [-1.31904834e-10 -2.24189395e-10 -8.62941031e-12 0.00000000e+00 0.00000000e+00 -1.45785850e-31] energy per atom = -2.0730297485470914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0