element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_36_2a5b_2a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['14.0669', '1.2555645', '0.36251768', '0.65380127', '0.076896279', '0.69604197', '0.5771532', '0.72626998', '0.27567464', '0.62365751', '0.77482174', '0.72757319', '0.98080995', '0.54113515', '0.77204815', '0.12088756', '0.68234935', '0.59305535', '0.071862971', '0.72132696', '0.72895015', '0.25693278', '0.87809698', '0.59318281', '0.27843408', '0.22910884', '0.70459424', '0.048861868', '0.7462678', '0.29456277', '0.71077861', '0.66944199'] Parameter values for parameter set 1: ['14.1557', '1.2501819', '0.36594446', '0.66018274', '0.38902952', '0.68950304', '0.88944865', '0.72727407', '0.17510359', '0.62259511', '0.67482077', '0.72861335', '0.98472657', '0.50349747', '0.76846371', '0.12257334', '0.6647878', '0.592348', '0.069434709', '0.70638341', '0.24578123', '0.76372163', '0.49500808', '0.59221949', '0.28071631', '0.20777804', '0.70402684', '0.048424607', '0.71906753', '0.29379793', '0.71065653', '0.7142764'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.65380127 0.07689628] [0. 0.69604197 0.5771532 ] [0.72757319 0.98080995 0.54113515] [0.77204815 0.12088756 0.68234935] [0.59305535 0.07186297 0.72132696] [0.72895015 0.25693278 0.87809698] [0.59318281 0.27843408 0.22910884] [0. 0.72626998 0.27567464] [0. 0.62365751 0.77482174] [0.70459424 0.04886187 0.7462678 ] [0.29456277 0.71077861 0.66944199]] spacegroup = 36 cell = [[14.0669, 0, 0], [0, 17.6619, 0], [0, 0, 5.0995]] ========================================= Step Time Energy fmax BFGS: 0 18:16:38 -469.500819 0.4857 BFGS: 1 18:16:38 -469.597922 0.3895 BFGS: 2 18:16:38 -469.798454 0.3447 BFGS: 3 18:16:38 -469.851808 0.3318 BFGS: 4 18:16:38 -469.885483 0.1787 BFGS: 5 18:16:39 -469.907807 0.2414 BFGS: 6 18:16:39 -469.936722 0.2054 BFGS: 7 18:16:39 -469.953709 0.1973 BFGS: 8 18:16:39 -469.972064 0.2228 BFGS: 9 18:16:39 -469.990102 0.2494 BFGS: 10 18:16:39 -470.004283 0.2588 BFGS: 11 18:16:39 -470.018343 0.2643 BFGS: 12 18:16:40 -470.033855 0.2647 BFGS: 13 18:16:41 -470.058018 0.3296 BFGS: 14 18:16:43 -470.081437 0.3508 BFGS: 15 18:16:45 -470.104140 0.2962 BFGS: 16 18:16:47 -470.122798 0.2976 BFGS: 17 18:16:48 -470.142794 0.2974 BFGS: 18 18:16:49 -470.163327 0.2966 BFGS: 19 18:16:50 -470.184515 0.2919 BFGS: 20 18:16:50 -470.206230 0.2874 BFGS: 21 18:16:51 -470.228675 0.2847 BFGS: 22 18:16:51 -470.251639 0.3005 BFGS: 23 18:16:52 -470.276006 0.3024 BFGS: 24 18:16:53 -470.299115 0.3131 BFGS: 25 18:16:54 -470.322394 0.3199 BFGS: 26 18:16:54 -470.345973 0.3231 BFGS: 27 18:16:55 -470.369539 0.3238 BFGS: 28 18:16:56 -470.393402 0.3206 BFGS: 29 18:16:56 -470.416515 0.3169 BFGS: 30 18:16:57 -470.439954 0.3092 BFGS: 31 18:16:57 -470.462616 0.3005 BFGS: 32 18:16:58 -470.485136 0.2953 BFGS: 33 18:16:59 -470.507145 0.2803 BFGS: 34 18:16:59 -470.528535 0.2887 BFGS: 35 18:17:00 -470.549402 0.2608 BFGS: 36 18:17:00 -470.569212 0.2755 BFGS: 37 18:17:01 -470.588551 0.2269 BFGS: 38 18:17:02 -470.606410 0.2529 BFGS: 39 18:17:03 -470.623819 0.1938 BFGS: 40 18:17:03 -470.639652 0.2107 BFGS: 41 18:17:04 -470.654813 0.1629 BFGS: 42 18:17:04 -470.668544 0.1638 BFGS: 43 18:17:05 -470.681372 0.1246 BFGS: 44 18:17:06 -470.692632 0.1199 BFGS: 45 18:17:06 -470.703582 0.0900 BFGS: 46 18:17:07 -470.713456 0.0845 BFGS: 47 18:17:08 -470.722284 0.0886 BFGS: 48 18:17:08 -470.730323 0.0933 BFGS: 49 18:17:09 -470.737566 0.1053 BFGS: 50 18:17:10 -470.744801 0.1113 BFGS: 51 18:17:10 -470.751651 0.1219 BFGS: 52 18:17:11 -470.760220 0.1386 BFGS: 53 18:17:12 -470.771032 0.1383 BFGS: 54 18:17:12 -470.779991 0.1271 BFGS: 55 18:17:13 -470.787315 0.1562 BFGS: 56 18:17:13 -470.794834 0.2728 BFGS: 57 18:17:14 -470.799630 0.1466 BFGS: 58 18:17:14 -470.803382 0.3440 BFGS: 59 18:17:15 -470.806750 0.1494 BFGS: 60 18:17:16 -470.810515 0.0664 BFGS: 61 18:17:16 -470.812588 0.1135 BFGS: 62 18:17:17 -470.814193 0.1163 BFGS: 63 18:17:18 -470.815890 0.0938 BFGS: 64 18:17:18 -470.818216 0.0974 BFGS: 65 18:17:19 -470.821125 0.1092 BFGS: 66 18:17:19 -470.824732 0.1282 BFGS: 67 18:17:20 -470.828525 0.0859 BFGS: 68 18:17:21 -470.831917 0.0637 BFGS: 69 18:17:21 -470.834275 0.0730 BFGS: 70 18:17:22 -470.835802 0.0566 BFGS: 71 18:17:22 -470.836977 0.0430 BFGS: 72 18:17:23 -470.838184 0.0378 BFGS: 73 18:17:23 -470.839035 0.0460 BFGS: 74 18:17:24 -470.839525 0.0535 BFGS: 75 18:17:24 -470.839707 0.0409 BFGS: 76 18:17:25 -470.840009 0.0347 BFGS: 77 18:17:26 -470.840385 0.0399 BFGS: 78 18:17:26 -470.841061 0.0431 BFGS: 79 18:17:26 -470.841794 0.0429 BFGS: 80 18:17:27 -470.842521 0.0322 BFGS: 81 18:17:28 -470.842928 0.0315 BFGS: 82 18:17:29 -470.843200 0.0299 BFGS: 83 18:17:29 -470.843439 0.0295 BFGS: 84 18:17:30 -470.843797 0.0282 BFGS: 85 18:17:31 -470.844258 0.0288 BFGS: 86 18:17:32 -470.844723 0.0260 BFGS: 87 18:17:33 -470.845152 0.0262 BFGS: 88 18:17:34 -470.845609 0.0439 BFGS: 89 18:17:35 -470.846152 0.0636 BFGS: 90 18:17:35 -470.846631 0.0593 BFGS: 91 18:17:36 -470.846976 0.0300 BFGS: 92 18:17:37 -470.847260 0.0307 BFGS: 93 18:17:38 -470.847726 0.0483 BFGS: 94 18:17:38 -470.848565 0.0766 BFGS: 95 18:17:39 -470.849814 0.0788 BFGS: 96 18:17:39 -470.850935 0.0366 BFGS: 97 18:17:40 -470.851696 0.0237 BFGS: 98 18:17:40 -470.852107 0.0492 BFGS: 99 18:17:41 -470.852572 0.0573 BFGS: 100 18:17:42 -470.852767 0.0377 BFGS: 101 18:17:42 -470.852952 0.0119 BFGS: 102 18:17:43 -470.853047 0.0118 BFGS: 103 18:17:43 -470.853184 0.0224 BFGS: 104 18:17:44 -470.853497 0.0337 BFGS: 105 18:17:45 -470.853978 0.0372 BFGS: 106 18:17:46 -470.854614 0.0277 BFGS: 107 18:17:47 -470.855227 0.0352 BFGS: 108 18:17:47 -470.855769 0.0448 BFGS: 109 18:17:48 -470.856289 0.0468 BFGS: 110 18:17:48 -470.856844 0.0447 BFGS: 111 18:17:48 -470.857341 0.0251 BFGS: 112 18:17:49 -470.857680 0.0148 BFGS: 113 18:17:49 -470.857861 0.0142 BFGS: 114 18:17:50 -470.857956 0.0118 BFGS: 115 18:17:51 -470.857962 0.0052 BFGS: 116 18:17:51 -470.857910 0.0034 BFGS: 117 18:17:52 -470.857869 0.0037 BFGS: 118 18:17:53 -470.857851 0.0038 BFGS: 119 18:17:54 -470.857837 0.0039 BFGS: 120 18:17:54 -470.857833 0.0039 BFGS: 121 18:17:55 -470.857848 0.0038 BFGS: 122 18:17:56 -470.857881 0.0034 BFGS: 123 18:17:56 -470.857914 0.0031 BFGS: 124 18:17:57 -470.857942 0.0030 BFGS: 125 18:17:58 -470.857972 0.0051 BFGS: 126 18:17:59 -470.857996 0.0083 BFGS: 127 18:18:00 -470.857995 0.0091 BFGS: 128 18:18:00 -470.857955 0.0056 BFGS: 129 18:18:01 -470.857911 0.0028 BFGS: 130 18:18:02 -470.857889 0.0031 BFGS: 131 18:18:02 -470.857877 0.0066 BFGS: 132 18:18:03 -470.857883 0.0099 BFGS: 133 18:18:04 -470.857928 0.0103 BFGS: 134 18:18:04 -470.857997 0.0059 BFGS: 135 18:18:05 -470.858037 0.0014 BFGS: 136 18:18:05 -470.858044 0.0001 BFGS: 137 18:18:06 -470.858043 0.0000 BFGS: 138 18:18:06 -470.858043 0.0000 BFGS: 139 18:18:07 -470.858043 0.0000 BFGS: 140 18:18:07 -470.858043 0.0000 BFGS: 141 18:18:07 -470.858043 0.0000 BFGS: 142 18:18:07 -470.858043 0.0000 BFGS: 143 18:18:07 -470.858043 0.0000 BFGS: 144 18:18:07 -470.858043 0.0000 BFGS: 145 18:18:08 -470.858043 0.0000 BFGS: 146 18:18:09 -470.858043 0.0000 BFGS: 147 18:18:09 -470.858043 0.0000 BFGS: 148 18:18:10 -470.858043 0.0000 BFGS: 149 18:18:11 -470.858043 0.0000 BFGS: 150 18:18:11 -470.858043 0.0000 BFGS: 151 18:18:12 -470.858043 0.0000 BFGS: 152 18:18:12 -470.858043 0.0000 BFGS: 153 18:18:13 -470.858043 0.0000 BFGS: 154 18:18:14 -470.858043 0.0000 BFGS: 155 18:18:14 -470.858043 0.0000 BFGS: 156 18:18:15 -470.858043 0.0000 BFGS: 157 18:18:15 -470.858043 0.0000 BFGS: 158 18:18:16 -470.858043 0.0000 BFGS: 159 18:18:16 -470.858043 0.0000 BFGS: 160 18:18:17 -470.858043 0.0000 BFGS: 161 18:18:18 -470.858043 0.0000 BFGS: 162 18:18:18 -470.858043 0.0000 BFGS: 163 18:18:19 -470.858043 0.0000 BFGS: 164 18:18:19 -470.858043 0.0000 BFGS: 165 18:18:19 -470.858043 0.0000 BFGS: 166 18:18:19 -470.858043 0.0000 BFGS: 167 18:18:19 -470.858043 0.0000 BFGS: 168 18:18:20 -470.858043 0.0000 BFGS: 169 18:18:20 -470.858043 0.0000 BFGS: 170 18:18:20 -470.858043 0.0000 BFGS: 171 18:18:21 -470.858043 0.0000 BFGS: 172 18:18:21 -470.858043 0.0000 BFGS: 173 18:18:22 -470.858043 0.0000 BFGS: 174 18:18:23 -470.858043 0.0000 BFGS: 175 18:18:23 -470.858043 0.0000 BFGS: 176 18:18:23 -470.858043 0.0000 BFGS: 177 18:18:24 -470.858043 0.0000 BFGS: 178 18:18:25 -470.858043 0.0000 BFGS: 179 18:18:25 -470.858043 0.0000 BFGS: 180 18:18:25 -470.858043 0.0000 BFGS: 181 18:18:26 -470.858043 0.0000 BFGS: 182 18:18:26 -470.858043 0.0000 BFGS: 183 18:18:27 -470.858043 0.0000 BFGS: 184 18:18:27 -470.858043 0.0000 BFGS: 185 18:18:28 -470.858043 0.0000 BFGS: 186 18:18:28 -470.858043 0.0000 BFGS: 187 18:18:29 -470.858043 0.0000 BFGS: 188 18:18:29 -470.858043 0.0000 BFGS: 189 18:18:30 -470.858043 0.0000 BFGS: 190 18:18:30 -470.858043 0.0000 BFGS: 191 18:18:31 -470.858043 0.0000 BFGS: 192 18:18:31 -470.858043 0.0000 BFGS: 193 18:18:32 -470.858043 0.0000 BFGS: 194 18:18:33 -470.858043 0.0000 BFGS: 195 18:18:33 -470.858043 0.0000 BFGS: 196 18:18:34 -470.858043 0.0000 BFGS: 197 18:18:34 -470.858043 0.0000 BFGS: 198 18:18:35 -470.858043 0.0000 BFGS: 199 18:18:35 -470.858043 0.0000 BFGS: 200 18:18:36 -470.858043 0.0000 BFGS: 201 18:18:37 -470.858043 0.0000 BFGS: 202 18:18:37 -470.858043 0.0000 BFGS: 203 18:18:38 -470.858043 0.0000 BFGS: 204 18:18:39 -470.858043 0.0000 BFGS: 205 18:18:39 -470.858043 0.0000 Minimization converged after 205 steps. Maximum force component: 5.048609375151552e-09 eV/Angstrom Maximum stress component: 4.282100559626723e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.41281897e-01 1.10902112e-01] [0.00000000e+00 3.58718103e-01 6.10902112e-01] [5.00000000e-01 1.41281897e-01 1.10902112e-01] [5.00000000e-01 8.58718103e-01 6.10902112e-01] [0.00000000e+00 6.95950398e-01 6.11654096e-01] [0.00000000e+00 3.04049602e-01 1.11654096e-01] [5.00000000e-01 1.95950398e-01 6.11654096e-01] [5.00000000e-01 8.04049602e-01 1.11654096e-01] [7.28240132e-01 9.73202041e-01 5.63721589e-01] [2.71759868e-01 2.67979594e-02 6.37215887e-02] [7.28240132e-01 2.67979594e-02 6.37215887e-02] [2.71759868e-01 9.73202041e-01 5.63721589e-01] [2.28240132e-01 4.73202041e-01 5.63721589e-01] [7.71759868e-01 5.26797959e-01 6.37215887e-02] [2.28240132e-01 5.26797959e-01 6.37215887e-02] [7.71759868e-01 4.73202041e-01 5.63721589e-01] [7.74598775e-01 1.20440179e-01 6.54248068e-01] [2.25401225e-01 8.79559821e-01 1.54248068e-01] [7.74598775e-01 8.79559821e-01 1.54248068e-01] [2.25401225e-01 1.20440179e-01 6.54248068e-01] [2.74598775e-01 6.20440179e-01 6.54248068e-01] [7.25401225e-01 3.79559821e-01 1.54248068e-01] [2.74598775e-01 3.79559821e-01 1.54248068e-01] [7.25401225e-01 6.20440179e-01 6.54248068e-01] [5.94846388e-01 6.97281597e-02 7.13563977e-01] [4.05153612e-01 9.30271840e-01 2.13563977e-01] [5.94846388e-01 9.30271840e-01 2.13563977e-01] [4.05153612e-01 6.97281597e-02 7.13563977e-01] [9.48463881e-02 5.69728160e-01 7.13563977e-01] [9.05153612e-01 4.30271840e-01 2.13563977e-01] [9.48463881e-02 4.30271840e-01 2.13563977e-01] [9.05153612e-01 5.69728160e-01 7.13563977e-01] [7.16944646e-01 2.56442528e-01 8.40275245e-01] [2.83055354e-01 7.43557472e-01 3.40275245e-01] [7.16944646e-01 7.43557472e-01 3.40275245e-01] [2.83055354e-01 2.56442528e-01 8.40275245e-01] [2.16944646e-01 7.56442528e-01 8.40275245e-01] [7.83055354e-01 2.43557472e-01 3.40275245e-01] [2.16944646e-01 2.43557472e-01 3.40275245e-01] [7.83055354e-01 7.56442528e-01 8.40275245e-01] [5.96496464e-01 2.69518163e-01 2.43920391e-01] [4.03503536e-01 7.30481837e-01 7.43920391e-01] [5.96496464e-01 7.30481837e-01 7.43920391e-01] [4.03503536e-01 2.69518163e-01 2.43920391e-01] [9.64964641e-02 7.69518163e-01 2.43920391e-01] [9.03503536e-01 2.30481837e-01 7.43920391e-01] [9.64964641e-02 2.30481837e-01 7.43920391e-01] [9.03503536e-01 7.69518163e-01 2.43920391e-01] [2.52732003e-37 7.18231395e-01 2.96131205e-01] [0.00000000e+00 2.81768605e-01 7.96131205e-01] [5.00000000e-01 2.18231395e-01 2.96131205e-01] [5.00000000e-01 7.81768605e-01 7.96131205e-01] [0.00000000e+00 6.19028988e-01 7.95725890e-01] [9.11558787e-37 3.80971012e-01 2.95725890e-01] [5.00000000e-01 1.19028988e-01 7.95725890e-01] [5.00000000e-01 8.80971012e-01 2.95725890e-01] [7.08154559e-01 4.86810537e-02 7.51508421e-01] [2.91845441e-01 9.51318946e-01 2.51508421e-01] [7.08154559e-01 9.51318946e-01 2.51508421e-01] [2.91845441e-01 4.86810537e-02 7.51508421e-01] [2.08154559e-01 5.48681054e-01 7.51508421e-01] [7.91845441e-01 4.51318946e-01 2.51508421e-01] [2.08154559e-01 4.51318946e-01 2.51508421e-01] [7.91845441e-01 5.48681054e-01 7.51508421e-01] [2.93342178e-01 7.12852409e-01 6.45555658e-01] [7.06657822e-01 2.87147591e-01 1.45555658e-01] [2.93342178e-01 2.87147591e-01 1.45555658e-01] [7.06657822e-01 7.12852409e-01 6.45555658e-01] [7.93342178e-01 2.12852409e-01 6.45555658e-01] [2.06657822e-01 7.87147591e-01 1.45555658e-01] [7.93342178e-01 7.87147591e-01 1.45555658e-01] [2.06657822e-01 2.12852409e-01 6.45555658e-01]] cellpar = Cell([13.620543262889482, 17.174518851653545, 4.9576070043830995]) forces = [[ 0.00000000e+00 -1.99163768e-09 1.68650114e-10] [ 0.00000000e+00 1.99163768e-09 1.68650114e-10] [ 0.00000000e+00 -1.99163768e-09 1.68650114e-10] [ 0.00000000e+00 1.99163768e-09 1.68650114e-10] [ 0.00000000e+00 -4.03606041e-10 1.17009666e-09] [ 0.00000000e+00 4.03606041e-10 1.17009666e-09] [ 0.00000000e+00 -4.03606041e-10 1.17009666e-09] [ 0.00000000e+00 4.03606041e-10 1.17009666e-09] [-3.82668811e-10 -4.32242693e-10 2.80635764e-10] [ 3.82668811e-10 4.32242693e-10 2.80635764e-10] [-3.82668811e-10 4.32242693e-10 2.80635764e-10] [ 3.82668811e-10 -4.32242693e-10 2.80635764e-10] [-3.82668811e-10 -4.32242693e-10 2.80635764e-10] [ 3.82668811e-10 4.32242693e-10 2.80635764e-10] [-3.82668811e-10 4.32242693e-10 2.80635764e-10] [ 3.82668811e-10 -4.32242693e-10 2.80635764e-10] [-3.71748498e-10 1.76667868e-10 -2.53737537e-10] [ 3.71748498e-10 -1.76667868e-10 -2.53737537e-10] [-3.71748498e-10 -1.76667868e-10 -2.53737537e-10] [ 3.71748498e-10 1.76667868e-10 -2.53737537e-10] [-3.71748498e-10 1.76667868e-10 -2.53737537e-10] [ 3.71748498e-10 -1.76667868e-10 -2.53737537e-10] [-3.71748498e-10 -1.76667868e-10 -2.53737537e-10] [ 3.71748498e-10 1.76667868e-10 -2.53737537e-10] [-1.18230656e-09 4.10150305e-10 1.34063065e-10] [ 1.18230656e-09 -4.10150305e-10 1.34063065e-10] [-1.18230656e-09 -4.10150305e-10 1.34063065e-10] [ 1.18230656e-09 4.10150305e-10 1.34063065e-10] [-1.18230656e-09 4.10150305e-10 1.34063065e-10] [ 1.18230656e-09 -4.10150305e-10 1.34063065e-10] [-1.18230656e-09 -4.10150305e-10 1.34063065e-10] [ 1.18230656e-09 4.10150305e-10 1.34063065e-10] [-4.54844348e-10 -4.40459011e-11 -3.47482295e-10] [ 4.54844348e-10 4.40459011e-11 -3.47482295e-10] [-4.54844348e-10 4.40459011e-11 -3.47482295e-10] [ 4.54844348e-10 -4.40459011e-11 -3.47482295e-10] [-4.54844348e-10 -4.40459011e-11 -3.47482295e-10] [ 4.54844348e-10 4.40459011e-11 -3.47482295e-10] [-4.54844348e-10 4.40459011e-11 -3.47482295e-10] [ 4.54844348e-10 -4.40459011e-11 -3.47482295e-10] [ 3.40578966e-10 -1.16793369e-09 -8.91793780e-11] [-3.40578966e-10 1.16793369e-09 -8.91793780e-11] [ 3.40578966e-10 1.16793369e-09 -8.91793780e-11] [-3.40578966e-10 -1.16793369e-09 -8.91793780e-11] [ 3.40578966e-10 -1.16793369e-09 -8.91793780e-11] [-3.40578966e-10 1.16793369e-09 -8.91793780e-11] [ 3.40578966e-10 1.16793369e-09 -8.91793780e-11] [-3.40578966e-10 -1.16793369e-09 -8.91793780e-11] [ 0.00000000e+00 5.04860938e-09 -9.88060769e-10] [ 0.00000000e+00 -5.04860938e-09 -9.88060769e-10] [ 0.00000000e+00 5.04860938e-09 -9.88060769e-10] [ 0.00000000e+00 -5.04860938e-09 -9.88060769e-10] [ 0.00000000e+00 -1.52225892e-09 -8.24965862e-10] [ 0.00000000e+00 1.52225892e-09 -8.24965862e-10] [ 0.00000000e+00 -1.52225892e-09 -8.24965862e-10] [ 0.00000000e+00 1.52225892e-09 -8.24965862e-10] [ 1.05294485e-09 1.15868913e-10 -9.74825655e-11] [-1.05294485e-09 -1.15868913e-10 -9.74825655e-11] [ 1.05294485e-09 -1.15868913e-10 -9.74825655e-11] [-1.05294485e-09 1.15868913e-10 -9.74825655e-11] [ 1.05294485e-09 1.15868913e-10 -9.74825655e-11] [-1.05294485e-09 -1.15868913e-10 -9.74825655e-11] [ 1.05294485e-09 -1.15868913e-10 -9.74825655e-11] [-1.05294485e-09 1.15868913e-10 -9.74825655e-11] [ 1.58957844e-09 -4.79917080e-10 6.10324293e-10] [-1.58957844e-09 4.79917080e-10 6.10324293e-10] [ 1.58957844e-09 4.79917080e-10 6.10324293e-10] [-1.58957844e-09 -4.79917080e-10 6.10324293e-10] [ 1.58957844e-09 -4.79917080e-10 6.10324293e-10] [-1.58957844e-09 4.79917080e-10 6.10324293e-10] [ 1.58957844e-09 4.79917080e-10 6.10324293e-10] [-1.58957844e-09 -4.79917080e-10 6.10324293e-10]] stress = [ 6.13565581e-13 -2.21390522e-11 -4.28210056e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.4436884224742865 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.66018274 0.38902952] [0. 0.68950304 0.88944865] [0.72861335 0.98472657 0.50349747] [0.76846371 0.12257334 0.6647878 ] [0.592348 0.06943471 0.70638341] [0.24578123 0.76372163 0.49500808] [0.59221949 0.28071631 0.20777804] [0. 0.72727407 0.17510359] [0. 0.62259511 0.67482077] [0.70402684 0.04842461 0.71906753] [0.29379793 0.71065653 0.7142764 ]] spacegroup = 36 cell = [[14.1557, 0, 0], [0, 17.6972, 0], [0, 0, 5.1802]] ========================================= Step Time Energy fmax BFGS: 0 18:19:00 -469.202164 0.5946 BFGS: 1 18:19:00 -469.300580 0.4444 BFGS: 2 18:19:01 -469.414014 0.3504 BFGS: 3 18:19:01 -469.541603 0.2337 BFGS: 4 18:19:02 -469.574841 0.1983 BFGS: 5 18:19:03 -469.607702 0.1944 BFGS: 6 18:19:03 -469.640853 0.2652 BFGS: 7 18:19:04 -469.682814 0.2630 BFGS: 8 18:19:04 -469.716018 0.2548 BFGS: 9 18:19:05 -469.740182 0.2696 BFGS: 10 18:19:06 -469.755831 0.2681 BFGS: 11 18:19:07 -469.769158 0.2784 BFGS: 12 18:19:07 -469.786755 0.2940 BFGS: 13 18:19:08 -469.810587 0.3218 BFGS: 14 18:19:09 -469.835328 0.3440 BFGS: 15 18:19:09 -469.860643 0.3910 BFGS: 16 18:19:10 -469.886005 0.3940 BFGS: 17 18:19:10 -469.910923 0.3811 BFGS: 18 18:19:11 -469.935246 0.3873 BFGS: 19 18:19:11 -469.959078 0.3921 BFGS: 20 18:19:12 -469.982643 0.3962 BFGS: 21 18:19:13 -470.006174 0.3997 BFGS: 22 18:19:14 -470.029857 0.4030 BFGS: 23 18:19:14 -470.054588 0.4061 BFGS: 24 18:19:15 -470.078506 0.4085 BFGS: 25 18:19:15 -470.102982 0.4094 BFGS: 26 18:19:17 -470.127793 0.4051 BFGS: 27 18:19:18 -470.152971 0.3953 BFGS: 28 18:19:18 -470.177685 0.3843 BFGS: 29 18:19:19 -470.203258 0.3930 BFGS: 30 18:19:20 -470.228887 0.3984 BFGS: 31 18:19:20 -470.254163 0.4016 BFGS: 32 18:19:21 -470.279195 0.4027 BFGS: 33 18:19:21 -470.303894 0.4019 BFGS: 34 18:19:22 -470.328183 0.3988 BFGS: 35 18:19:23 -470.352893 0.3962 BFGS: 36 18:19:24 -470.377850 0.3925 BFGS: 37 18:19:24 -470.402560 0.3885 BFGS: 38 18:19:25 -470.427050 0.3834 BFGS: 39 18:19:26 -470.451803 0.3897 BFGS: 40 18:19:26 -470.476510 0.4143 BFGS: 41 18:19:27 -470.501444 0.4242 BFGS: 42 18:19:27 -470.526486 0.4504 BFGS: 43 18:19:28 -470.551811 0.4525 BFGS: 44 18:19:28 -470.577273 0.4871 BFGS: 45 18:19:29 -470.603033 0.4745 BFGS: 46 18:19:29 -470.628879 0.5211 BFGS: 47 18:19:30 -470.654980 0.5027 BFGS: 48 18:19:30 -470.681244 0.5404 BFGS: 49 18:19:31 -470.707728 0.5328 BFGS: 50 18:19:31 -470.734471 0.5589 BFGS: 51 18:19:31 -470.761349 0.5552 BFGS: 52 18:19:31 -470.788474 0.5769 BFGS: 53 18:19:32 -470.815573 0.5696 BFGS: 54 18:19:32 -470.842861 0.5928 BFGS: 55 18:19:33 -470.869836 0.5738 BFGS: 56 18:19:33 -470.896932 0.6059 BFGS: 57 18:19:34 -470.923287 0.5674 BFGS: 58 18:19:35 -470.949652 0.6023 BFGS: 59 18:19:35 -470.975035 0.5556 BFGS: 60 18:19:36 -471.000149 0.5707 BFGS: 61 18:19:37 -471.025002 0.5252 BFGS: 62 18:19:38 -471.049194 0.5017 BFGS: 63 18:19:38 -471.070711 0.4867 BFGS: 64 18:19:39 -471.092708 0.4260 BFGS: 65 18:19:40 -471.110819 0.4477 BFGS: 66 18:19:41 -471.129828 0.3436 BFGS: 67 18:19:41 -471.145042 0.3591 BFGS: 68 18:19:42 -471.159175 0.3136 BFGS: 69 18:19:42 -471.172071 0.2649 BFGS: 70 18:19:43 -471.183450 0.2694 BFGS: 71 18:19:43 -471.194722 0.2171 BFGS: 72 18:19:44 -471.203963 0.1960 BFGS: 73 18:19:45 -471.213082 0.1822 BFGS: 74 18:19:46 -471.222504 0.1865 BFGS: 75 18:19:46 -471.232019 0.1833 BFGS: 76 18:19:47 -471.241994 0.1717 BFGS: 77 18:19:47 -471.258100 0.1437 BFGS: 78 18:19:48 -471.269161 0.1248 BFGS: 79 18:19:49 -471.276218 0.1163 BFGS: 80 18:19:50 -471.283070 0.1174 BFGS: 81 18:19:52 -471.291603 0.1084 BFGS: 82 18:19:53 -471.299545 0.0698 BFGS: 83 18:19:54 -471.304052 0.0690 BFGS: 84 18:19:55 -471.306543 0.0579 BFGS: 85 18:19:56 -471.307893 0.0520 BFGS: 86 18:19:57 -471.309375 0.0558 BFGS: 87 18:19:58 -471.309675 0.0439 BFGS: 88 18:19:59 -471.310245 0.0349 BFGS: 89 18:20:00 -471.310809 0.0288 BFGS: 90 18:20:01 -471.311606 0.0216 BFGS: 91 18:20:01 -471.312304 0.0234 BFGS: 92 18:20:02 -471.312848 0.0263 BFGS: 93 18:20:03 -471.313204 0.0251 BFGS: 94 18:20:04 -471.313410 0.0204 BFGS: 95 18:20:04 -471.313539 0.0182 BFGS: 96 18:20:05 -471.313618 0.0217 BFGS: 97 18:20:06 -471.313727 0.0250 BFGS: 98 18:20:07 -471.313849 0.0227 BFGS: 99 18:20:08 -471.313998 0.0243 BFGS: 100 18:20:08 -471.314120 0.0190 BFGS: 101 18:20:09 -471.314244 0.0129 BFGS: 102 18:20:10 -471.314381 0.0130 BFGS: 103 18:20:10 -471.314517 0.0119 BFGS: 104 18:20:11 -471.314590 0.0112 BFGS: 105 18:20:12 -471.314613 0.0149 BFGS: 106 18:20:13 -471.314619 0.0190 BFGS: 107 18:20:13 -471.314636 0.0233 BFGS: 108 18:20:14 -471.314665 0.0259 BFGS: 109 18:20:14 -471.314704 0.0255 BFGS: 110 18:20:15 -471.314741 0.0237 BFGS: 111 18:20:15 -471.314778 0.0225 BFGS: 112 18:20:16 -471.314809 0.0220 BFGS: 113 18:20:17 -471.314821 0.0225 BFGS: 114 18:20:18 -471.314820 0.0232 BFGS: 115 18:20:19 -471.314814 0.0241 BFGS: 116 18:20:19 -471.314808 0.0252 BFGS: 117 18:20:20 -471.314802 0.0260 BFGS: 118 18:20:21 -471.314809 0.0253 BFGS: 119 18:20:22 -471.314838 0.0219 BFGS: 120 18:20:23 -471.314891 0.0165 BFGS: 121 18:20:23 -471.314952 0.0122 BFGS: 122 18:20:24 -471.315002 0.0105 BFGS: 123 18:20:25 -471.315033 0.0101 BFGS: 124 18:20:26 -471.315047 0.0096 BFGS: 125 18:20:26 -471.315047 0.0094 BFGS: 126 18:20:27 -471.315035 0.0103 BFGS: 127 18:20:27 -471.315016 0.0075 BFGS: 128 18:20:27 -471.315010 0.0038 BFGS: 129 18:20:27 -471.315016 0.0038 BFGS: 130 18:20:28 -471.315023 0.0038 BFGS: 131 18:20:29 -471.315034 0.0038 BFGS: 132 18:20:30 -471.315048 0.0037 BFGS: 133 18:20:31 -471.315066 0.0035 BFGS: 134 18:20:32 -471.315087 0.0031 BFGS: 135 18:20:33 -471.315116 0.0031 BFGS: 136 18:20:34 -471.315152 0.0035 BFGS: 137 18:20:35 -471.315185 0.0036 BFGS: 138 18:20:36 -471.315201 0.0034 BFGS: 139 18:20:36 -471.315196 0.0039 BFGS: 140 18:20:37 -471.315172 0.0039 BFGS: 141 18:20:38 -471.315136 0.0025 BFGS: 142 18:20:39 -471.315112 0.0021 BFGS: 143 18:20:39 -471.315108 0.0020 BFGS: 144 18:20:40 -471.315112 0.0020 BFGS: 145 18:20:41 -471.315116 0.0025 BFGS: 146 18:20:41 -471.315121 0.0032 BFGS: 147 18:20:42 -471.315130 0.0044 BFGS: 148 18:20:43 -471.315145 0.0056 BFGS: 149 18:20:43 -471.315175 0.0067 BFGS: 150 18:20:44 -471.315205 0.0064 BFGS: 151 18:20:44 -471.315218 0.0048 BFGS: 152 18:20:45 -471.315218 0.0038 BFGS: 153 18:20:45 -471.315216 0.0035 BFGS: 154 18:20:46 -471.315214 0.0032 BFGS: 155 18:20:47 -471.315214 0.0032 BFGS: 156 18:20:47 -471.315214 0.0030 BFGS: 157 18:20:48 -471.315214 0.0028 BFGS: 158 18:20:49 -471.315213 0.0026 BFGS: 159 18:20:50 -471.315213 0.0031 BFGS: 160 18:20:50 -471.315214 0.0045 BFGS: 161 18:20:51 -471.315217 0.0065 BFGS: 162 18:20:53 -471.315225 0.0086 BFGS: 163 18:20:53 -471.315241 0.0091 BFGS: 164 18:20:55 -471.315258 0.0061 BFGS: 165 18:20:56 -471.315267 0.0020 BFGS: 166 18:20:57 -471.315268 0.0010 BFGS: 167 18:20:57 -471.315268 0.0009 BFGS: 168 18:20:58 -471.315268 0.0009 BFGS: 169 18:20:59 -471.315267 0.0009 BFGS: 170 18:20:59 -471.315267 0.0009 BFGS: 171 18:21:00 -471.315267 0.0010 BFGS: 172 18:21:00 -471.315266 0.0010 BFGS: 173 18:21:01 -471.315265 0.0011 BFGS: 174 18:21:02 -471.315264 0.0011 BFGS: 175 18:21:03 -471.315262 0.0012 BFGS: 176 18:21:03 -471.315262 0.0010 BFGS: 177 18:21:04 -471.315265 0.0005 BFGS: 178 18:21:05 -471.315268 0.0001 BFGS: 179 18:21:05 -471.315269 0.0000 BFGS: 180 18:21:06 -471.315269 0.0000 BFGS: 181 18:21:06 -471.315269 0.0000 BFGS: 182 18:21:07 -471.315269 0.0000 BFGS: 183 18:21:08 -471.315269 0.0000 BFGS: 184 18:21:09 -471.315269 0.0000 BFGS: 185 18:21:10 -471.315269 0.0000 BFGS: 186 18:21:10 -471.315269 0.0000 BFGS: 187 18:21:11 -471.315269 0.0000 BFGS: 188 18:21:12 -471.315269 0.0000 BFGS: 189 18:21:13 -471.315269 0.0000 BFGS: 190 18:21:14 -471.315269 0.0000 BFGS: 191 18:21:15 -471.315269 0.0000 BFGS: 192 18:21:16 -471.315269 0.0000 BFGS: 193 18:21:17 -471.315269 0.0000 BFGS: 194 18:21:17 -471.315269 0.0000 BFGS: 195 18:21:18 -471.315269 0.0000 BFGS: 196 18:21:19 -471.315269 0.0000 BFGS: 197 18:21:20 -471.315269 0.0000 BFGS: 198 18:21:21 -471.315269 0.0000 BFGS: 199 18:21:22 -471.315269 0.0000 BFGS: 200 18:21:23 -471.315269 0.0000 BFGS: 201 18:21:24 -471.315269 0.0000 BFGS: 202 18:21:24 -471.315269 0.0000 BFGS: 203 18:21:25 -471.315269 0.0000 BFGS: 204 18:21:25 -471.315269 0.0000 BFGS: 205 18:21:26 -471.315269 0.0000 BFGS: 206 18:21:27 -471.315269 0.0000 BFGS: 207 18:21:27 -471.315269 0.0000 BFGS: 208 18:21:28 -471.315269 0.0000 BFGS: 209 18:21:28 -471.315269 0.0000 BFGS: 210 18:21:29 -471.315269 0.0000 BFGS: 211 18:21:29 -471.315269 0.0000 BFGS: 212 18:21:30 -471.315269 0.0000 BFGS: 213 18:21:31 -471.315269 0.0000 BFGS: 214 18:21:31 -471.315269 0.0000 BFGS: 215 18:21:32 -471.315269 0.0000 BFGS: 216 18:21:32 -471.315269 0.0000 BFGS: 217 18:21:33 -471.315269 0.0000 BFGS: 218 18:21:33 -471.315269 0.0000 BFGS: 219 18:21:34 -471.315269 0.0000 BFGS: 220 18:21:34 -471.315269 0.0000 BFGS: 221 18:21:35 -471.315269 0.0000 BFGS: 222 18:21:35 -471.315269 0.0000 BFGS: 223 18:21:36 -471.315269 0.0000 BFGS: 224 18:21:37 -471.315269 0.0000 BFGS: 225 18:21:38 -471.315269 0.0000 BFGS: 226 18:21:39 -471.315269 0.0000 BFGS: 227 18:21:39 -471.315269 0.0000 BFGS: 228 18:21:41 -471.315269 0.0000 BFGS: 229 18:21:41 -471.315269 0.0000 BFGS: 230 18:21:42 -471.315269 0.0000 BFGS: 231 18:21:43 -471.315269 0.0000 BFGS: 232 18:21:44 -471.315269 0.0000 BFGS: 233 18:21:45 -471.315269 0.0000 BFGS: 234 18:21:46 -471.315269 0.0000 BFGS: 235 18:21:47 -471.315269 0.0000 BFGS: 236 18:21:47 -471.315269 0.0000 BFGS: 237 18:21:47 -471.315269 0.0000 BFGS: 238 18:21:47 -471.315269 0.0000 BFGS: 239 18:21:48 -471.315269 0.0000 BFGS: 240 18:21:48 -471.315269 0.0000 BFGS: 241 18:21:50 -471.315269 0.0000 BFGS: 242 18:21:50 -471.315269 0.0000 BFGS: 243 18:21:51 -471.315269 0.0000 BFGS: 244 18:21:52 -471.315269 0.0000 BFGS: 245 18:21:53 -471.315269 0.0000 BFGS: 246 18:21:54 -471.315269 0.0000 BFGS: 247 18:21:55 -471.315269 0.0000 BFGS: 248 18:21:56 -471.315269 0.0000 BFGS: 249 18:21:57 -471.315269 0.0000 BFGS: 250 18:21:58 -471.315269 0.0000 BFGS: 251 18:21:58 -471.315269 0.0000 BFGS: 252 18:22:00 -471.315269 0.0000 BFGS: 253 18:22:00 -471.315269 0.0000 BFGS: 254 18:22:01 -471.315269 0.0000 BFGS: 255 18:22:02 -471.315269 0.0000 BFGS: 256 18:22:03 -471.315269 0.0000 BFGS: 257 18:22:03 -471.315269 0.0000 BFGS: 258 18:22:04 -471.315269 0.0000 BFGS: 259 18:22:05 -471.315269 0.0000 BFGS: 260 18:22:05 -471.315269 0.0000 BFGS: 261 18:22:06 -471.315269 0.0000 BFGS: 262 18:22:07 -471.315269 0.0000 BFGS: 263 18:22:09 -471.315269 0.0000 BFGS: 264 18:22:09 -471.315269 0.0000 BFGS: 265 18:22:10 -471.315269 0.0000 BFGS: 266 18:22:11 -471.315269 0.0000 BFGS: 267 18:22:11 -471.315269 0.0000 BFGS: 268 18:22:12 -471.315269 0.0000 BFGS: 269 18:22:13 -471.315269 0.0000 BFGS: 270 18:22:13 -471.315269 0.0000 BFGS: 271 18:22:14 -471.315269 0.0000 BFGS: 272 18:22:15 -471.315269 0.0000 BFGS: 273 18:22:16 -471.315269 0.0000 BFGS: 274 18:22:16 -471.315269 0.0000 BFGS: 275 18:22:17 -471.315269 0.0000 BFGS: 276 18:22:18 -471.315269 0.0000 BFGS: 277 18:22:18 -471.315269 0.0000 BFGS: 278 18:22:19 -471.315269 0.0000 BFGS: 279 18:22:20 -471.315269 0.0000 BFGS: 280 18:22:20 -471.315269 0.0000 BFGS: 281 18:22:21 -471.315269 0.0000 BFGS: 282 18:22:21 -471.315269 0.0000 BFGS: 283 18:22:22 -471.315269 0.0000 BFGS: 284 18:22:22 -471.315269 0.0000 BFGS: 285 18:22:23 -471.315269 0.0000 BFGS: 286 18:22:23 -471.315269 0.0000 BFGS: 287 18:22:24 -471.315269 0.0000 BFGS: 288 18:22:25 -471.315269 0.0000 BFGS: 289 18:22:26 -471.315269 0.0000 BFGS: 290 18:22:26 -471.315269 0.0000 BFGS: 291 18:22:27 -471.315269 0.0000 BFGS: 292 18:22:28 -471.315269 0.0000 BFGS: 293 18:22:28 -471.315269 0.0000 BFGS: 294 18:22:29 -471.315269 0.0000 BFGS: 295 18:22:30 -471.315269 0.0000 BFGS: 296 18:22:30 -471.315269 0.0000 BFGS: 297 18:22:32 -471.315269 0.0000 BFGS: 298 18:22:33 -471.315269 0.0000 BFGS: 299 18:22:33 -471.315269 0.0000 BFGS: 300 18:22:34 -471.315269 0.0000 BFGS: 301 18:22:35 -471.315269 0.0000 BFGS: 302 18:22:35 -471.315269 0.0000 BFGS: 303 18:22:37 -471.315269 0.0000 BFGS: 304 18:22:37 -471.315269 0.0000 BFGS: 305 18:22:38 -471.315269 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-471.315269 0.0000 BFGS: 517 18:24:56 -471.315269 0.0000 BFGS: 518 18:24:56 -471.315269 0.0000 BFGS: 519 18:24:57 -471.315269 0.0000 BFGS: 520 18:24:57 -471.315269 0.0000 BFGS: 521 18:24:58 -471.315269 0.0000 BFGS: 522 18:24:59 -471.315269 0.0000 BFGS: 523 18:25:00 -471.315269 0.0000 BFGS: 524 18:25:01 -471.315269 0.0000 BFGS: 525 18:25:01 -471.315269 0.0000 BFGS: 526 18:25:02 -471.315269 0.0000 BFGS: 527 18:25:02 -471.315269 0.0000 BFGS: 528 18:25:03 -471.315269 0.0000 BFGS: 529 18:25:03 -471.315269 0.0000 BFGS: 530 18:25:03 -471.315269 0.0000 BFGS: 531 18:25:03 -471.315269 0.0000 BFGS: 532 18:25:03 -471.315269 0.0000 BFGS: 533 18:25:03 -471.315269 0.0000 BFGS: 534 18:25:04 -471.315269 0.0000 BFGS: 535 18:25:04 -471.315269 0.0000 BFGS: 536 18:25:04 -471.315269 0.0000 BFGS: 537 18:25:05 -471.315269 0.0000 BFGS: 538 18:25:05 -471.315269 0.0000 BFGS: 539 18:25:05 -471.315269 0.0000 BFGS: 540 18:25:06 -471.315269 0.0000 BFGS: 541 18:25:07 -471.315269 0.0000 BFGS: 542 18:25:07 -471.315269 0.0000 BFGS: 543 18:25:08 -471.315269 0.0000 BFGS: 544 18:25:08 -471.315269 0.0000 BFGS: 545 18:25:09 -471.315269 0.0000 BFGS: 546 18:25:09 -471.315269 0.0000 BFGS: 547 18:25:10 -471.315269 0.0000 BFGS: 548 18:25:11 -471.315269 0.0000 BFGS: 549 18:25:11 -471.315269 0.0000 BFGS: 550 18:25:13 -471.315269 0.0000 BFGS: 551 18:25:13 -471.315269 0.0000 BFGS: 552 18:25:13 -471.315269 0.0000 BFGS: 553 18:25:14 -471.315269 0.0000 BFGS: 554 18:25:15 -471.315269 0.0000 BFGS: 555 18:25:15 -471.315269 0.0000 Minimization converged after 555 steps. Maximum force component: 3.3839376312345127e-09 eV/Angstrom Maximum stress component: 1.0894049976818676e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.42788823e-01 3.36009890e-01] [5.16986083e-35 3.57211177e-01 8.36009890e-01] [5.00000000e-01 1.42788823e-01 3.36009890e-01] [5.00000000e-01 8.57211177e-01 8.36009890e-01] [0.00000000e+00 6.97362866e-01 8.36137194e-01] [3.55292596e-36 3.02637134e-01 3.36137194e-01] [5.00000000e-01 1.97362866e-01 8.36137194e-01] [5.00000000e-01 8.02637134e-01 3.36137194e-01] [7.34196740e-01 9.74895992e-01 5.28819214e-01] [2.65803260e-01 2.51040084e-02 2.88192135e-02] [7.34196740e-01 2.51040084e-02 2.88192135e-02] [2.65803260e-01 9.74895992e-01 5.28819214e-01] [2.34196740e-01 4.74895992e-01 5.28819214e-01] [7.65803260e-01 5.25104008e-01 2.88192135e-02] [2.34196740e-01 5.25104008e-01 2.88192135e-02] [7.65803260e-01 4.74895992e-01 5.28819214e-01] [7.61619199e-01 1.27577199e-01 6.20859286e-01] [2.38380801e-01 8.72422801e-01 1.20859286e-01] [7.61619199e-01 8.72422801e-01 1.20859286e-01] [2.38380801e-01 1.27577199e-01 6.20859286e-01] [2.61619199e-01 6.27577199e-01 6.20859286e-01] [7.38380801e-01 3.72422801e-01 1.20859286e-01] [2.61619199e-01 3.72422801e-01 1.20859286e-01] [7.38380801e-01 6.27577199e-01 6.20859286e-01] [5.93625358e-01 6.60645860e-02 7.16945705e-01] [4.06374642e-01 9.33935414e-01 2.16945705e-01] [5.93625358e-01 9.33935414e-01 2.16945705e-01] [4.06374642e-01 6.60645860e-02 7.16945705e-01] [9.36253580e-02 5.66064586e-01 7.16945705e-01] [9.06374642e-01 4.33935414e-01 2.16945705e-01] [9.36253580e-02 4.33935414e-01 2.16945705e-01] [9.06374642e-01 5.66064586e-01 7.16945705e-01] [2.41694431e-01 7.79606234e-01 5.45376162e-01] [7.58305569e-01 2.20393766e-01 4.53761616e-02] [2.41694431e-01 2.20393766e-01 4.53761616e-02] [7.58305569e-01 7.79606234e-01 5.45376162e-01] [7.41694431e-01 2.79606234e-01 5.45376162e-01] [2.58305569e-01 7.20393766e-01 4.53761616e-02] [7.41694431e-01 7.20393766e-01 4.53761616e-02] [2.58305569e-01 2.79606234e-01 5.45376162e-01] [5.93327110e-01 2.74567058e-01 2.19819071e-01] [4.06672890e-01 7.25432942e-01 7.19819071e-01] [5.93327110e-01 7.25432942e-01 7.19819071e-01] [4.06672890e-01 2.74567058e-01 2.19819071e-01] [9.33271103e-02 7.74567058e-01 2.19819071e-01] [9.06672890e-01 2.25432942e-01 7.19819071e-01] [9.33271103e-02 2.25432942e-01 7.19819071e-01] [9.06672890e-01 7.74567058e-01 2.19819071e-01] [3.08192522e-37 7.21181419e-01 1.51925129e-01] [1.80279985e-37 2.78818581e-01 6.51925129e-01] [5.00000000e-01 2.21181419e-01 1.51925129e-01] [5.00000000e-01 7.78818581e-01 6.51925129e-01] [0.00000000e+00 6.18998468e-01 6.51865880e-01] [1.30398599e-38 3.81001532e-01 1.51865880e-01] [5.00000000e-01 1.18998468e-01 6.51865880e-01] [5.00000000e-01 8.81001532e-01 1.51865880e-01] [7.07834310e-01 4.88092693e-02 7.21740603e-01] [2.92165690e-01 9.51190731e-01 2.21740603e-01] [7.07834310e-01 9.51190731e-01 2.21740603e-01] [2.92165690e-01 4.88092693e-02 7.21740603e-01] [2.07834310e-01 5.48809269e-01 7.21740603e-01] [7.92165690e-01 4.51190731e-01 2.21740603e-01] [2.07834310e-01 4.51190731e-01 2.21740603e-01] [7.92165690e-01 5.48809269e-01 7.21740603e-01] [2.90879562e-01 7.13572287e-01 7.33470908e-01] [7.09120438e-01 2.86427713e-01 2.33470908e-01] [2.90879562e-01 2.86427713e-01 2.33470908e-01] [7.09120438e-01 7.13572287e-01 7.33470908e-01] [7.90879562e-01 2.13572287e-01 7.33470908e-01] [2.09120438e-01 7.86427713e-01 2.33470908e-01] [7.90879562e-01 7.86427713e-01 2.33470908e-01] [2.09120438e-01 2.13572287e-01 7.33470908e-01]] cellpar = Cell([13.771554950849296, 16.94118046609375, 4.937488353297714]) forces = [[ 0.00000000e+00 -2.48619609e-09 1.11896755e-09] [ 0.00000000e+00 2.48619609e-09 1.11896755e-09] [ 0.00000000e+00 -2.48619609e-09 1.11896755e-09] [ 0.00000000e+00 2.48619609e-09 1.11896755e-09] [ 0.00000000e+00 6.93496775e-10 -3.17644126e-09] [ 0.00000000e+00 -6.93496775e-10 -3.17644126e-09] [ 0.00000000e+00 6.93496775e-10 -3.17644126e-09] [ 0.00000000e+00 -6.93496775e-10 -3.17644126e-09] [-2.57996592e-09 2.66657139e-09 -1.70326652e-09] [ 2.57996592e-09 -2.66657139e-09 -1.70326652e-09] [-2.57996592e-09 -2.66657139e-09 -1.70326652e-09] [ 2.57996592e-09 2.66657139e-09 -1.70326652e-09] [-2.57996592e-09 2.66657139e-09 -1.70326652e-09] [ 2.57996592e-09 -2.66657139e-09 -1.70326652e-09] [-2.57996592e-09 -2.66657139e-09 -1.70326652e-09] [ 2.57996592e-09 2.66657139e-09 -1.70326652e-09] [-1.80947774e-09 -3.11991243e-09 1.06509104e-09] [ 1.80947774e-09 3.11991243e-09 1.06509104e-09] [-1.80947774e-09 3.11991243e-09 1.06509104e-09] [ 1.80947774e-09 -3.11991243e-09 1.06509104e-09] [-1.80947774e-09 -3.11991243e-09 1.06509104e-09] [ 1.80947774e-09 3.11991243e-09 1.06509104e-09] [-1.80947774e-09 3.11991243e-09 1.06509104e-09] [ 1.80947774e-09 -3.11991243e-09 1.06509104e-09] [ 3.38393763e-09 3.46874441e-10 -5.25046148e-10] [-3.38393763e-09 -3.46874441e-10 -5.25046148e-10] [ 3.38393763e-09 -3.46874441e-10 -5.25046148e-10] [-3.38393763e-09 3.46874441e-10 -5.25046148e-10] [ 3.38393763e-09 3.46874441e-10 -5.25046148e-10] [-3.38393763e-09 -3.46874441e-10 -5.25046148e-10] [ 3.38393763e-09 -3.46874441e-10 -5.25046148e-10] [-3.38393763e-09 3.46874441e-10 -5.25046148e-10] [-5.58953967e-10 1.77386886e-09 1.02666860e-09] [ 5.58953967e-10 -1.77386886e-09 1.02666860e-09] [-5.58953967e-10 -1.77386886e-09 1.02666860e-09] [ 5.58953967e-10 1.77386886e-09 1.02666860e-09] [-5.58953967e-10 1.77386886e-09 1.02666860e-09] [ 5.58953967e-10 -1.77386886e-09 1.02666860e-09] [-5.58953967e-10 -1.77386886e-09 1.02666860e-09] [ 5.58953967e-10 1.77386886e-09 1.02666860e-09] [-1.45767355e-10 2.52151883e-09 9.93430297e-10] [ 1.45767355e-10 -2.52151883e-09 9.93430297e-10] [-1.45767355e-10 -2.52151883e-09 9.93430297e-10] [ 1.45767355e-10 2.52151883e-09 9.93430297e-10] [-1.45767355e-10 2.52151883e-09 9.93430297e-10] [ 1.45767355e-10 -2.52151883e-09 9.93430297e-10] [-1.45767355e-10 -2.52151883e-09 9.93430297e-10] [ 1.45767355e-10 2.52151883e-09 9.93430297e-10] [ 0.00000000e+00 -2.02098568e-09 -3.06017450e-10] [ 0.00000000e+00 2.02098568e-09 -3.06017450e-10] [ 0.00000000e+00 -2.02098568e-09 -3.06017450e-10] [ 0.00000000e+00 2.02098568e-09 -3.06017450e-10] [ 0.00000000e+00 -3.24775939e-09 1.29774716e-09] [ 0.00000000e+00 3.24775939e-09 1.29774716e-09] [ 0.00000000e+00 -3.24775939e-09 1.29774716e-09] [ 0.00000000e+00 3.24775939e-09 1.29774716e-09] [ 4.38165559e-10 -1.02783589e-09 7.28222618e-10] [-4.38165559e-10 1.02783589e-09 7.28222618e-10] [ 4.38165559e-10 1.02783589e-09 7.28222618e-10] [-4.38165559e-10 -1.02783589e-09 7.28222618e-10] [ 4.38165559e-10 -1.02783589e-09 7.28222618e-10] [-4.38165559e-10 1.02783589e-09 7.28222618e-10] [ 4.38165559e-10 1.02783589e-09 7.28222618e-10] [-4.38165559e-10 -1.02783589e-09 7.28222618e-10] [-1.65831508e-09 -1.41001091e-09 -1.05222747e-09] [ 1.65831508e-09 1.41001091e-09 -1.05222747e-09] [-1.65831508e-09 1.41001091e-09 -1.05222747e-09] [ 1.65831508e-09 -1.41001091e-09 -1.05222747e-09] [-1.65831508e-09 -1.41001091e-09 -1.05222747e-09] [ 1.65831508e-09 1.41001091e-09 -1.05222747e-09] [-1.65831508e-09 1.41001091e-09 -1.05222747e-09] [ 1.65831508e-09 -1.41001091e-09 -1.05222747e-09]] stress = [ 4.04472576e-12 1.08940500e-11 -4.58760643e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.450038778169745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1