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 17:01:11 -49.238783 2.7187 BFGS: 1 17:01:11 -51.188706 1.9135 BFGS: 2 17:01:11 -47.579355 9.5291 BFGS: 3 17:01:11 -51.354893 0.7030 BFGS: 4 17:01:11 -51.387561 0.3092 BFGS: 5 17:01:11 -51.420092 0.3233 BFGS: 6 17:01:11 -51.431824 0.2647 BFGS: 7 17:01:11 -51.470221 0.3375 BFGS: 8 17:01:11 -51.523217 0.5532 BFGS: 9 17:01:11 -51.595384 0.6145 BFGS: 10 17:01:11 -51.662843 0.5088 BFGS: 11 17:01:11 -51.718580 0.3220 BFGS: 12 17:01:11 -51.757637 0.2057 BFGS: 13 17:01:11 -51.779053 0.2213 BFGS: 14 17:01:11 -51.785826 0.2022 BFGS: 15 17:01:11 -51.790261 0.1933 BFGS: 16 17:01:11 -51.796847 0.1611 BFGS: 17 17:01:12 -51.801162 0.1573 BFGS: 18 17:01:12 -51.804493 0.2043 BFGS: 19 17:01:12 -51.808994 0.2100 BFGS: 20 17:01:12 -51.815898 0.2641 BFGS: 21 17:01:12 -51.824763 0.2995 BFGS: 22 17:01:12 -51.835305 0.3276 BFGS: 23 17:01:12 -51.847260 0.3499 BFGS: 24 17:01:12 -51.860478 0.3680 BFGS: 25 17:01:12 -51.874854 0.3838 BFGS: 26 17:01:12 -51.890309 0.3973 BFGS: 27 17:01:12 -51.906766 0.4074 BFGS: 28 17:01:12 -51.924134 0.4134 BFGS: 29 17:01:12 -51.942285 0.4146 BFGS: 30 17:01:12 -51.961030 0.4105 BFGS: 31 17:01:12 -51.980103 0.4005 BFGS: 32 17:01:12 -51.999168 0.3849 BFGS: 33 17:01:12 -52.017863 0.3645 BFGS: 34 17:01:12 -52.035867 0.3405 BFGS: 35 17:01:12 -52.052955 0.3147 BFGS: 36 17:01:12 -52.069013 0.2883 BFGS: 37 17:01:12 -52.084013 0.2621 BFGS: 38 17:01:12 -52.097972 0.2366 BFGS: 39 17:01:13 -52.110928 0.2120 BFGS: 40 17:01:13 -52.122918 0.1883 BFGS: 41 17:01:13 -52.133973 0.1655 BFGS: 42 17:01:14 -52.144118 0.1436 BFGS: 43 17:01:14 -52.153375 0.1225 BFGS: 44 17:01:14 -52.161761 0.1196 BFGS: 45 17:01:14 -52.169288 0.1195 BFGS: 46 17:01:14 -52.175970 0.1191 BFGS: 47 17:01:15 -52.181818 0.1181 BFGS: 48 17:01:15 -52.186844 0.1166 BFGS: 49 17:01:15 -52.191066 0.1145 BFGS: 50 17:01:16 -52.194507 0.1118 BFGS: 51 17:01:16 -52.197209 0.1082 BFGS: 52 17:01:17 -52.199245 0.1035 BFGS: 53 17:01:17 -52.200767 0.0971 BFGS: 54 17:01:18 -52.202148 0.0879 BFGS: 55 17:01:18 -52.203888 0.0760 BFGS: 56 17:01:19 -52.207826 0.0715 BFGS: 57 17:01:19 -52.212879 0.1558 BFGS: 58 17:01:19 -52.217970 0.1779 BFGS: 59 17:01:20 -52.223135 0.4480 BFGS: 60 17:01:20 -52.231180 0.3483 BFGS: 61 17:01:21 -52.244414 0.1798 BFGS: 62 17:01:21 -52.250415 0.1364 BFGS: 63 17:01:22 -52.255221 0.1182 BFGS: 64 17:01:22 -52.259508 0.1066 BFGS: 65 17:01:22 -52.263354 0.0981 BFGS: 66 17:01:23 -52.266751 0.0887 BFGS: 67 17:01:23 -52.269671 0.0782 BFGS: 68 17:01:24 -52.272083 0.0664 BFGS: 69 17:01:24 -52.273960 0.0531 BFGS: 70 17:01:24 -52.275273 0.0434 BFGS: 71 17:01:25 -52.276006 0.0407 BFGS: 72 17:01:25 -52.276212 0.0380 BFGS: 73 17:01:26 -52.276378 0.0353 BFGS: 74 17:01:26 -52.276980 0.0471 BFGS: 75 17:01:26 -52.277860 0.0759 BFGS: 76 17:01:27 -52.279561 0.1108 BFGS: 77 17:01:27 -52.282192 0.1365 BFGS: 78 17:01:27 -52.285428 0.1489 BFGS: 79 17:01:28 -52.289352 0.1523 BFGS: 80 17:01:28 -52.292750 0.1460 BFGS: 81 17:01:28 -52.295532 0.1348 BFGS: 82 17:01:28 -52.297879 0.1206 BFGS: 83 17:01:29 -52.299865 0.1047 BFGS: 84 17:01:29 -52.301522 0.0876 BFGS: 85 17:01:29 -52.302864 0.0696 BFGS: 86 17:01:30 -52.303901 0.0511 BFGS: 87 17:01:30 -52.304639 0.0323 BFGS: 88 17:01:30 -52.305100 0.0233 BFGS: 89 17:01:31 -52.305336 0.0292 BFGS: 90 17:01:31 -52.305533 0.0338 BFGS: 91 17:01:31 -52.306291 0.0445 BFGS: 92 17:01:32 -52.307443 0.0505 BFGS: 93 17:01:32 -52.309191 0.0483 BFGS: 94 17:01:33 -52.311779 0.0377 BFGS: 95 17:01:33 -52.314419 0.0654 BFGS: 96 17:01:33 -52.315512 0.0277 BFGS: 97 17:01:34 -52.316012 0.0148 BFGS: 98 17:01:34 -52.316094 0.0102 BFGS: 99 17:01:34 -52.316134 0.0117 BFGS: 100 17:01:34 -52.316183 0.0105 BFGS: 101 17:01:35 -52.316288 0.0099 BFGS: 102 17:01:35 -52.316448 0.0215 BFGS: 103 17:01:35 -52.316739 0.0375 BFGS: 104 17:01:36 -52.317220 0.0514 BFGS: 105 17:01:36 -52.317886 0.0547 BFGS: 106 17:01:36 -52.318459 0.0486 BFGS: 107 17:01:37 -52.318756 0.0309 BFGS: 108 17:01:37 -52.318896 0.0195 BFGS: 109 17:01:37 -52.318940 0.0102 BFGS: 110 17:01:38 -52.318959 0.0097 BFGS: 111 17:01:38 -52.318994 0.0133 BFGS: 112 17:01:38 -52.319085 0.0203 BFGS: 113 17:01:39 -52.319312 0.0364 BFGS: 114 17:01:39 -52.319803 0.0560 BFGS: 115 17:01:40 -52.320603 0.0712 BFGS: 116 17:01:40 -52.321447 0.0527 BFGS: 117 17:01:40 -52.321801 0.0107 BFGS: 118 17:01:40 -52.321848 0.0120 BFGS: 119 17:01:41 -52.321858 0.0079 BFGS: 120 17:01:41 -52.321864 0.0031 BFGS: 121 17:01:41 -52.321865 0.0030 BFGS: 122 17:01:42 -52.321866 0.0032 BFGS: 123 17:01:42 -52.321868 0.0034 BFGS: 124 17:01:42 -52.321872 0.0039 BFGS: 125 17:01:43 -52.321883 0.0056 BFGS: 126 17:01:43 -52.321906 0.0094 BFGS: 127 17:01:43 -52.321950 0.0126 BFGS: 128 17:01:44 -52.322004 0.0111 BFGS: 129 17:01:44 -52.322037 0.0043 BFGS: 130 17:01:44 -52.322043 0.0028 BFGS: 131 17:01:45 -52.322044 0.0029 BFGS: 132 17:01:45 -52.322045 0.0029 BFGS: 133 17:01:45 -52.322046 0.0030 BFGS: 134 17:01:46 -52.322048 0.0030 BFGS: 135 17:01:46 -52.322055 0.0031 BFGS: 136 17:01:46 -52.322072 0.0042 BFGS: 137 17:01:46 -52.322113 0.0069 BFGS: 138 17:01:47 -52.322203 0.0115 BFGS: 139 17:01:47 -52.322317 0.0157 BFGS: 140 17:01:47 -52.322445 0.0170 BFGS: 141 17:01:48 -52.322565 0.0141 BFGS: 142 17:01:48 -52.322648 0.0082 BFGS: 143 17:01:48 -52.322670 0.0028 BFGS: 144 17:01:49 -52.322672 0.0015 BFGS: 145 17:01:49 -52.322672 0.0002 BFGS: 146 17:01:49 -52.322672 0.0005 BFGS: 147 17:01:50 -52.322672 0.0002 BFGS: 148 17:01:50 -52.322672 0.0000 BFGS: 149 17:01:50 -52.322672 0.0000 BFGS: 150 17:01:51 -52.322672 0.0000 BFGS: 151 17:01:51 -52.322672 0.0000 BFGS: 152 17:01:51 -52.322672 0.0000 BFGS: 153 17:01:52 -52.322672 0.0000 Minimization converged after 153 steps. Maximum force component: 8.480284612014762e-09 eV/Angstrom Maximum stress component: 2.2418845033721408e-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([[6.767877385878194, 1.7349068503769906e-34, 0.0], [-6.745020786727193e-36, 6.396207826973558, 0.0], [0.0, 0.0, 7.427597241200108]]) forces = [[ 5.47562329e-09 -8.48028461e-09 -3.23427431e-09] [-5.47562329e-09 8.48028461e-09 -3.23427431e-09] [-5.47562329e-09 -8.48028461e-09 3.23427431e-09] [ 5.47562329e-09 8.48028461e-09 3.23427431e-09] [-5.47562329e-09 8.48028461e-09 3.23427431e-09] [ 5.47562329e-09 -8.48028461e-09 3.23427431e-09] [ 5.47562329e-09 8.48028461e-09 -3.23427431e-09] [-5.47562329e-09 -8.48028461e-09 -3.23427431e-09] [-6.11256504e-09 6.99989527e-09 3.99589267e-09] [ 6.11256504e-09 -6.99989527e-09 3.99589267e-09] [ 6.11256504e-09 6.99989527e-09 -3.99589267e-09] [-6.11256504e-09 -6.99989527e-09 -3.99589267e-09] [ 6.11256504e-09 -6.99989527e-09 -3.99589267e-09] [-6.11256504e-09 6.99989527e-09 -3.99589267e-09] [-6.11256504e-09 -6.99989527e-09 3.99589267e-09] [ 6.11256504e-09 6.99989527e-09 3.99589267e-09] [-1.27392191e-10 -5.94904700e-10 1.78826387e-09] [ 1.27392191e-10 5.94904700e-10 1.78826387e-09] [ 1.27392191e-10 -5.94904700e-10 -1.78826387e-09] [-1.27392191e-10 5.94904700e-10 -1.78826387e-09] [ 1.27392191e-10 5.94904700e-10 -1.78826387e-09] [-1.27392191e-10 -5.94904700e-10 -1.78826387e-09] [-1.27392191e-10 5.94904700e-10 1.78826387e-09] [ 1.27392191e-10 -5.94904700e-10 1.78826387e-09]] stress = [-1.31903751e-10 -2.24188450e-10 -8.62843265e-12 0.00000000e+00 0.00000000e+00 1.45785850e-31] energy per atom = -2.073029748547092 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0