element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A3B5C_mC54_8_3a3b_9a3b_3a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.4033', '0.57759628', '0.9657188', '133.753', '0.031650806', '0.32071133', '0.95983675', '0.67801923', '0.51343087', '0.0096214455', '0.30149763', '0.45131852', '0.0029943997', '0.50513678', '0.91803675', '0.063256047', '0.64162026', '0.27463756', '0.87194075', '0.81133456', '0.69049868', '0.52955215', '0.76655934', '0.14870021', '0.26134485', '0.89145177', '0.34970353', '0.71183554', '0.43069994', '0.64531127', '0.56161965', '0.34066414', '0.00018156839', '0.99974051', '0.75645761', '0.24119291', '0.012256696', '0.80375968', '0.77409786', '0.31855953', '0.19739195', '0.23939895', '0.67601528', '0.60310106', '0.68778974', '0.058897812', '0.95774636', '0.31250488', '0.28009789', '0.038285454', '0.31240887', '0.71292727'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.1650806e-02 0.0000000e+00 3.2071133e-01] [9.5983675e-01 0.0000000e+00 6.7801923e-01] [5.1343087e-01 0.0000000e+00 9.6214455e-03] [7.5645761e-01 2.4119291e-01 1.2256696e-02] [8.0375968e-01 7.7409786e-01 3.1855953e-01] [1.9739195e-01 2.3939895e-01 6.7601528e-01] [3.0149763e-01 0.0000000e+00 4.5131852e-01] [2.9943997e-03 0.0000000e+00 5.0513678e-01] [9.1803675e-01 0.0000000e+00 6.3256047e-02] [6.4162026e-01 0.0000000e+00 2.7463756e-01] [8.7194075e-01 0.0000000e+00 8.1133456e-01] [6.9049868e-01 0.0000000e+00 5.2955215e-01] [7.6655934e-01 0.0000000e+00 1.4870021e-01] [2.6134485e-01 0.0000000e+00 8.9145177e-01] [3.4970353e-01 0.0000000e+00 7.1183554e-01] [6.0310106e-01 6.8778974e-01 5.8897812e-02] [9.5774636e-01 3.1250488e-01 2.8009789e-01] [3.8285454e-02 3.1240887e-01 7.1292727e-01] [4.3069994e-01 0.0000000e+00 6.4531127e-01] [5.6161965e-01 0.0000000e+00 3.4066414e-01] [1.8156839e-04 0.0000000e+00 9.9974051e-01]] spacegroup = 8 cell = [[12.4033, 0, 0], [0, 7.1641, 0], [-8.2834655684532, 0, 8.6521140645654]] ========================================= Step Time Energy fmax BFGS: 0 12:14:21 -356.085063 1.664967 BFGS: 1 12:14:22 -356.722474 1.227740 BFGS: 2 12:14:23 -357.190450 0.819490 BFGS: 3 12:14:23 -357.333175 0.745293 BFGS: 4 12:14:24 -357.470557 0.508347 BFGS: 5 12:14:24 -357.497767 0.392154 BFGS: 6 12:14:25 -357.556406 0.283064 BFGS: 7 12:14:25 -357.586446 0.260869 BFGS: 8 12:14:26 -357.607625 0.290938 BFGS: 9 12:14:27 -357.623448 0.302914 BFGS: 10 12:14:28 -357.647209 0.282164 BFGS: 11 12:14:29 -357.680427 0.333142 BFGS: 12 12:14:30 -357.710472 0.323249 BFGS: 13 12:14:32 -357.747218 0.264138 BFGS: 14 12:14:33 -357.807381 0.289596 BFGS: 15 12:14:34 -357.844734 0.334324 BFGS: 16 12:14:36 -357.908071 0.353875 BFGS: 17 12:14:36 -357.942802 0.288831 BFGS: 18 12:14:37 -358.003189 0.290443 BFGS: 19 12:14:38 -358.031445 0.309669 BFGS: 20 12:14:40 -358.060427 0.313019 BFGS: 21 12:14:41 -358.092669 0.369898 BFGS: 22 12:14:41 -358.129282 0.406406 BFGS: 23 12:14:42 -358.169003 0.382456 BFGS: 24 12:14:42 -358.209817 0.378954 BFGS: 25 12:14:42 -358.254176 0.365329 BFGS: 26 12:14:42 -358.284846 0.356210 BFGS: 27 12:14:43 -358.322228 0.348917 BFGS: 28 12:14:43 -358.356791 0.348240 BFGS: 29 12:14:43 -358.392436 0.360423 BFGS: 30 12:14:43 -358.427368 0.386096 BFGS: 31 12:14:43 -358.466717 0.421484 BFGS: 32 12:14:43 -358.504003 0.462647 BFGS: 33 12:14:44 -358.569970 0.505154 BFGS: 34 12:14:45 -358.608985 0.539612 BFGS: 35 12:14:46 -358.651653 0.566019 BFGS: 36 12:14:47 -358.741304 0.594338 BFGS: 37 12:14:48 -358.779466 0.621391 BFGS: 38 12:14:50 -358.824763 0.648052 BFGS: 39 12:14:51 -358.871613 0.672677 BFGS: 40 12:14:53 -358.914664 0.693582 BFGS: 41 12:14:55 -358.963411 0.708811 BFGS: 42 12:14:57 -359.010481 0.713208 BFGS: 43 12:14:58 -359.059295 0.705132 BFGS: 44 12:15:00 -359.111763 0.711570 BFGS: 45 12:15:01 -359.161538 0.724398 BFGS: 46 12:15:04 -359.221505 0.709867 BFGS: 47 12:15:07 -359.292463 0.672186 BFGS: 48 12:15:09 -359.381555 0.676614 BFGS: 49 12:15:09 -359.481229 0.679619 BFGS: 50 12:15:10 -359.596766 0.635595 BFGS: 51 12:15:10 -359.690062 0.556807 BFGS: 52 12:15:11 -359.832293 0.652985 BFGS: 53 12:15:11 -359.939037 0.739727 BFGS: 54 12:15:12 -360.077439 0.660832 BFGS: 55 12:15:13 -360.135775 0.421531 BFGS: 56 12:15:14 -360.198973 0.445149 BFGS: 57 12:15:14 -360.230664 0.376042 BFGS: 58 12:15:15 -360.277668 0.349754 BFGS: 59 12:15:15 -360.325442 0.294808 BFGS: 60 12:15:16 -360.359979 0.294823 BFGS: 61 12:15:16 -360.380670 0.270978 BFGS: 62 12:15:17 -360.397495 0.289455 BFGS: 63 12:15:17 -360.418457 0.201659 BFGS: 64 12:15:18 -360.440832 0.263369 BFGS: 65 12:15:18 -360.455504 0.175914 BFGS: 66 12:15:19 -360.464107 0.141583 BFGS: 67 12:15:20 -360.456512 0.247856 BFGS: 68 12:15:20 -360.473949 0.223783 BFGS: 69 12:15:22 -360.488136 0.213011 BFGS: 70 12:15:23 -360.486231 0.284911 BFGS: 71 12:15:23 -360.509461 0.304473 BFGS: 72 12:15:24 -360.531271 0.219323 BFGS: 73 12:15:25 -360.554950 0.188320 BFGS: 74 12:15:25 -360.572962 0.213835 BFGS: 75 12:15:26 -360.586655 0.257415 BFGS: 76 12:15:27 -360.595103 0.290433 BFGS: 77 12:15:27 -360.605829 0.140412 BFGS: 78 12:15:28 -360.609860 0.122974 BFGS: 79 12:15:29 -360.612905 0.062145 BFGS: 80 12:15:29 -360.615006 0.069171 BFGS: 81 12:15:30 -360.618243 0.066066 BFGS: 82 12:15:30 -360.620589 0.056353 BFGS: 83 12:15:31 -360.621510 0.049509 BFGS: 84 12:15:31 -360.622459 0.050656 BFGS: 85 12:15:32 -360.622898 0.049315 BFGS: 86 12:15:32 -360.623728 0.043148 BFGS: 87 12:15:33 -360.624046 0.040112 BFGS: 88 12:15:35 -360.624388 0.042199 BFGS: 89 12:15:36 -360.624805 0.043381 BFGS: 90 12:15:38 -360.625362 0.043172 BFGS: 91 12:15:40 -360.625886 0.043328 BFGS: 92 12:15:41 -360.626355 0.037921 BFGS: 93 12:15:42 -360.626828 0.037488 BFGS: 94 12:15:44 -360.627401 0.031854 BFGS: 95 12:15:45 -360.628116 0.038365 BFGS: 96 12:15:46 -360.628800 0.048515 BFGS: 97 12:15:48 -360.629351 0.044980 BFGS: 98 12:15:49 -360.629932 0.038765 BFGS: 99 12:15:50 -360.630572 0.037181 BFGS: 100 12:15:52 -360.631093 0.028190 BFGS: 101 12:15:53 -360.631407 0.014171 BFGS: 102 12:15:54 -360.631590 0.013172 BFGS: 103 12:15:56 -360.631782 0.016667 BFGS: 104 12:15:58 -360.632029 0.022560 BFGS: 105 12:15:59 -360.632227 0.018152 BFGS: 106 12:16:00 -360.632336 0.009795 BFGS: 107 12:16:01 -360.632400 0.006329 BFGS: 108 12:16:03 -360.632448 0.004724 BFGS: 109 12:16:05 -360.632478 0.003685 BFGS: 110 12:16:07 -360.632495 0.003886 BFGS: 111 12:16:09 -360.632508 0.003007 BFGS: 112 12:16:12 -360.632521 0.002056 BFGS: 113 12:16:13 -360.632531 0.002057 BFGS: 114 12:16:16 -360.632536 0.001932 BFGS: 115 12:16:19 -360.632541 0.001914 BFGS: 116 12:16:22 -360.632548 0.001826 BFGS: 117 12:16:25 -360.632558 0.001713 BFGS: 118 12:16:27 -360.632567 0.001716 BFGS: 119 12:16:29 -360.632576 0.001781 BFGS: 120 12:16:32 -360.632585 0.002143 BFGS: 121 12:16:35 -360.632596 0.001732 BFGS: 122 12:16:38 -360.632605 0.001623 BFGS: 123 12:16:42 -360.632611 0.001530 BFGS: 124 12:16:45 -360.632616 0.001705 BFGS: 125 12:16:48 -360.632622 0.001997 BFGS: 126 12:16:50 -360.632628 0.001491 BFGS: 127 12:16:51 -360.632633 0.001547 BFGS: 128 12:16:52 -360.632636 0.001585 BFGS: 129 12:16:54 -360.632636 0.001655 BFGS: 130 12:16:55 -360.632634 0.001833 BFGS: 131 12:16:55 -360.632630 0.001417 BFGS: 132 12:16:57 -360.632626 0.001374 BFGS: 133 12:16:59 -360.632621 0.001240 BFGS: 134 12:17:00 -360.632617 0.001816 BFGS: 135 12:17:01 -360.632613 0.001631 BFGS: 136 12:17:03 -360.632609 0.000865 BFGS: 137 12:17:04 -360.632606 0.000801 BFGS: 138 12:17:06 -360.632601 0.000647 BFGS: 139 12:17:08 -360.632597 0.000764 BFGS: 140 12:17:09 -360.632594 0.000544 BFGS: 141 12:17:10 -360.632593 0.000459 BFGS: 142 12:17:12 -360.632592 0.000337 BFGS: 143 12:17:12 -360.632591 0.000295 BFGS: 144 12:17:13 -360.632592 0.000190 BFGS: 145 12:17:14 -360.632592 0.000128 BFGS: 146 12:17:15 -360.632592 0.000110 BFGS: 147 12:17:16 -360.632591 0.000098 BFGS: 148 12:17:17 -360.632591 0.000087 BFGS: 149 12:17:18 -360.632591 0.000093 BFGS: 150 12:17:19 -360.632591 0.000097 BFGS: 151 12:17:20 -360.632591 0.000098 BFGS: 152 12:17:21 -360.632591 0.000094 BFGS: 153 12:17:21 -360.632591 0.000088 BFGS: 154 12:17:22 -360.632591 0.000082 BFGS: 155 12:17:23 -360.632591 0.000076 BFGS: 156 12:17:24 -360.632591 0.000073 BFGS: 157 12:17:26 -360.632591 0.000072 BFGS: 158 12:17:27 -360.632591 0.000073 BFGS: 159 12:17:27 -360.632590 0.000083 BFGS: 160 12:17:29 -360.632590 0.000092 BFGS: 161 12:17:30 -360.632590 0.000100 BFGS: 162 12:17:31 -360.632590 0.000092 BFGS: 163 12:17:34 -360.632590 0.000072 BFGS: 164 12:17:35 -360.632590 0.000072 BFGS: 165 12:17:37 -360.632590 0.000055 BFGS: 166 12:17:39 -360.632590 0.000049 BFGS: 167 12:17:41 -360.632590 0.000030 BFGS: 168 12:17:42 -360.632590 0.000018 BFGS: 169 12:17:43 -360.632590 0.000011 BFGS: 170 12:17:43 -360.632590 0.000015 BFGS: 171 12:17:44 -360.632590 0.000005 BFGS: 172 12:17:44 -360.632590 0.000004 BFGS: 173 12:17:45 -360.632590 0.000007 BFGS: 174 12:17:45 -360.632590 0.000002 BFGS: 175 12:17:46 -360.632590 0.000002 BFGS: 176 12:17:46 -360.632590 0.000002 BFGS: 177 12:17:47 -360.632590 0.000002 BFGS: 178 12:17:47 -360.632590 0.000007 BFGS: 179 12:17:48 -360.632590 0.000006 BFGS: 180 12:17:49 -360.632590 0.000003 BFGS: 181 12:17:49 -360.632590 0.000002 BFGS: 182 12:17:51 -360.632590 0.000003 BFGS: 183 12:17:52 -360.632590 0.000002 BFGS: 184 12:17:54 -360.632590 0.000006 BFGS: 185 12:17:56 -360.632590 0.000006 BFGS: 186 12:17:58 -360.632590 0.000003 BFGS: 187 12:17:59 -360.632590 0.000005 BFGS: 188 12:17:59 -360.632590 0.000005 BFGS: 189 12:18:00 -360.632590 0.000004 BFGS: 190 12:18:00 -360.632590 0.000003 BFGS: 191 12:18:00 -360.632590 0.000003 BFGS: 192 12:18:00 -360.632590 0.000003 BFGS: 193 12:18:00 -360.632590 0.000006 BFGS: 194 12:18:00 -360.632590 0.000003 BFGS: 195 12:18:00 -360.632590 0.000006 BFGS: 196 12:18:00 -360.632590 0.000005 BFGS: 197 12:18:00 -360.632590 0.000004 BFGS: 198 12:18:01 -360.632590 0.000004 BFGS: 199 12:18:01 -360.632590 0.000005 BFGS: 200 12:18:01 -360.632590 0.000004 BFGS: 201 12:18:01 -360.632590 0.000004 BFGS: 202 12:18:02 -360.632590 0.000005 BFGS: 203 12:18:03 -360.632590 0.000004 BFGS: 204 12:18:04 -360.632590 0.000005 BFGS: 205 12:18:04 -360.632590 0.000004 BFGS: 206 12:18:05 -360.632590 0.000003 BFGS: 207 12:18:06 -360.632590 0.000005 BFGS: 208 12:18:07 -360.632590 0.000004 BFGS: 209 12:18:08 -360.632590 0.000005 BFGS: 210 12:18:09 -360.632590 0.000005 BFGS: 211 12:18:11 -360.632590 0.000004 BFGS: 212 12:18:13 -360.632590 0.000004 BFGS: 213 12:18:15 -360.632590 0.000004 BFGS: 214 12:18:17 -360.632590 0.000003 BFGS: 215 12:18:19 -360.632590 0.000006 BFGS: 216 12:18:22 -360.632590 0.000003 BFGS: 217 12:18:24 -360.632590 0.000003 BFGS: 218 12:18:26 -360.632590 0.000003 BFGS: 219 12:18:28 -360.632590 0.000002 BFGS: 220 12:18:30 -360.632590 0.000002 BFGS: 221 12:18:33 -360.632590 0.000002 BFGS: 222 12:18:35 -360.632590 0.000002 BFGS: 223 12:18:37 -360.632590 0.000007 BFGS: 224 12:18:40 -360.632590 0.000002 BFGS: 225 12:18:43 -360.632590 0.000002 BFGS: 226 12:18:46 -360.632590 0.000002 BFGS: 227 12:18:49 -360.632590 0.000007 BFGS: 228 12:18:53 -360.632590 0.000006 BFGS: 229 12:18:56 -360.632590 0.000003 BFGS: 230 12:18:57 -360.632590 0.000006 BFGS: 231 12:18:58 -360.632590 0.000005 BFGS: 232 12:19:00 -360.632590 0.000004 BFGS: 233 12:19:01 -360.632590 0.000005 BFGS: 234 12:19:03 -360.632590 0.000004 BFGS: 235 12:19:05 -360.632590 0.000004 BFGS: 236 12:19:06 -360.632590 0.000005 BFGS: 237 12:19:08 -360.632590 0.000004 BFGS: 238 12:19:11 -360.632590 0.000005 BFGS: 239 12:19:13 -360.632590 0.000004 BFGS: 240 12:19:17 -360.632590 0.000004 BFGS: 241 12:19:19 -360.632590 0.000004 BFGS: 242 12:19:19 -360.632590 0.000005 BFGS: 243 12:19:20 -360.632590 0.000004 BFGS: 244 12:19:20 -360.632590 0.000004 BFGS: 245 12:19:21 -360.632590 0.000004 BFGS: 246 12:19:22 -360.632590 0.000004 BFGS: 247 12:19:22 -360.632590 0.000004 BFGS: 248 12:19:23 -360.632590 0.000003 BFGS: 249 12:19:24 -360.632590 0.000003 BFGS: 250 12:19:24 -360.632590 0.000003 BFGS: 251 12:19:25 -360.632590 0.000006 BFGS: 252 12:19:25 -360.632590 0.000005 BFGS: 253 12:19:26 -360.632590 0.000005 BFGS: 254 12:19:27 -360.632590 0.000004 BFGS: 255 12:19:28 -360.632590 0.000005 BFGS: 256 12:19:28 -360.632590 0.000004 BFGS: 257 12:19:29 -360.632590 0.000005 BFGS: 258 12:19:29 -360.632590 0.000004 BFGS: 259 12:19:30 -360.632590 0.000004 BFGS: 260 12:19:31 -360.632590 0.000003 BFGS: 261 12:19:31 -360.632590 0.000005 BFGS: 262 12:19:32 -360.632590 0.000004 BFGS: 263 12:19:34 -360.632590 0.000005 BFGS: 264 12:19:34 -360.632590 0.000004 BFGS: 265 12:19:35 -360.632590 0.000005 BFGS: 266 12:19:36 -360.632590 0.000004 BFGS: 267 12:19:38 -360.632590 0.000005 BFGS: 268 12:19:39 -360.632590 0.000004 BFGS: 269 12:19:40 -360.632590 0.000004 BFGS: 270 12:19:42 -360.632590 0.000004 BFGS: 271 12:19:44 -360.632590 0.000003 BFGS: 272 12:19:46 -360.632590 0.000005 BFGS: 273 12:19:47 -360.632590 0.000004 BFGS: 274 12:19:48 -360.632590 0.000003 BFGS: 275 12:19:50 -360.632590 0.000003 BFGS: 276 12:19:51 -360.632590 0.000006 BFGS: 277 12:19:52 -360.632590 0.000003 BFGS: 278 12:19:54 -360.632590 0.000003 BFGS: 279 12:19:56 -360.632590 0.000002 BFGS: 280 12:19:58 -360.632590 0.000003 BFGS: 281 12:20:00 -360.632590 0.000002 BFGS: 282 12:20:00 -360.632590 0.000002 BFGS: 283 12:20:01 -360.632590 0.000002 BFGS: 284 12:20:02 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9915 13:26:20 -360.632590 0.000004 BFGS: 9916 13:26:20 -360.632590 0.000004 BFGS: 9917 13:26:21 -360.632590 0.000004 BFGS: 9918 13:26:22 -360.632590 0.000004 BFGS: 9919 13:26:22 -360.632590 0.000005 BFGS: 9920 13:26:22 -360.632590 0.000004 BFGS: 9921 13:26:23 -360.632590 0.000004 BFGS: 9922 13:26:23 -360.632590 0.000004 BFGS: 9923 13:26:24 -360.632590 0.000004 BFGS: 9924 13:26:24 -360.632590 0.000004 BFGS: 9925 13:26:24 -360.632590 0.000004 BFGS: 9926 13:26:24 -360.632590 0.000004 BFGS: 9927 13:26:25 -360.632590 0.000004 BFGS: 9928 13:26:25 -360.632590 0.000004 BFGS: 9929 13:26:25 -360.632590 0.000004 BFGS: 9930 13:26:25 -360.632590 0.000004 BFGS: 9931 13:26:26 -360.632590 0.000005 BFGS: 9932 13:26:26 -360.632590 0.000004 BFGS: 9933 13:26:27 -360.632590 0.000004 BFGS: 9934 13:26:27 -360.632590 0.000004 BFGS: 9935 13:26:27 -360.632590 0.000004 BFGS: 9936 13:26:27 -360.632590 0.000004 BFGS: 9937 13:26:28 -360.632590 0.000005 BFGS: 9938 13:26:28 -360.632590 0.000004 BFGS: 9939 13:26:28 -360.632590 0.000004 BFGS: 9940 13:26:28 -360.632590 0.000004 BFGS: 9941 13:26:28 -360.632590 0.000004 BFGS: 9942 13:26:28 -360.632590 0.000004 BFGS: 9943 13:26:29 -360.632590 0.000004 BFGS: 9944 13:26:29 -360.632590 0.000004 BFGS: 9945 13:26:29 -360.632590 0.000004 BFGS: 9946 13:26:29 -360.632590 0.000004 BFGS: 9947 13:26:29 -360.632590 0.000004 BFGS: 9948 13:26:29 -360.632590 0.000004 BFGS: 9949 13:26:29 -360.632590 0.000004 BFGS: 9950 13:26:30 -360.632590 0.000004 BFGS: 9951 13:26:30 -360.632590 0.000004 BFGS: 9952 13:26:30 -360.632590 0.000004 BFGS: 9953 13:26:30 -360.632590 0.000004 BFGS: 9954 13:26:31 -360.632590 0.000004 BFGS: 9955 13:26:31 -360.632590 0.000004 BFGS: 9956 13:26:31 -360.632590 0.000004 BFGS: 9957 13:26:31 -360.632590 0.000004 BFGS: 9958 13:26:32 -360.632590 0.000004 BFGS: 9959 13:26:32 -360.632590 0.000004 BFGS: 9960 13:26:32 -360.632590 0.000004 BFGS: 9961 13:26:33 -360.632590 0.000004 BFGS: 9962 13:26:33 -360.632590 0.000004 BFGS: 9963 13:26:33 -360.632590 0.000004 BFGS: 9964 13:26:34 -360.632590 0.000004 BFGS: 9965 13:26:34 -360.632590 0.000004 BFGS: 9966 13:26:35 -360.632590 0.000005 BFGS: 9967 13:26:36 -360.632590 0.000004 BFGS: 9968 13:26:36 -360.632590 0.000004 BFGS: 9969 13:26:37 -360.632590 0.000004 BFGS: 9970 13:26:37 -360.632590 0.000004 BFGS: 9971 13:26:38 -360.632590 0.000005 BFGS: 9972 13:26:38 -360.632590 0.000004 BFGS: 9973 13:26:38 -360.632590 0.000004 BFGS: 9974 13:26:39 -360.632590 0.000005 BFGS: 9975 13:26:39 -360.632590 0.000004 BFGS: 9976 13:26:39 -360.632590 0.000004 BFGS: 9977 13:26:39 -360.632590 0.000004 BFGS: 9978 13:26:40 -360.632590 0.000004 BFGS: 9979 13:26:40 -360.632590 0.000004 BFGS: 9980 13:26:40 -360.632590 0.000005 BFGS: 9981 13:26:41 -360.632590 0.000004 BFGS: 9982 13:26:41 -360.632590 0.000004 BFGS: 9983 13:26:42 -360.632590 0.000004 BFGS: 9984 13:26:42 -360.632590 0.000004 BFGS: 9985 13:26:42 -360.632590 0.000004 BFGS: 9986 13:26:43 -360.632590 0.000005 BFGS: 9987 13:26:43 -360.632590 0.000004 BFGS: 9988 13:26:44 -360.632590 0.000004 BFGS: 9989 13:26:44 -360.632590 0.000004 BFGS: 9990 13:26:45 -360.632590 0.000004 BFGS: 9991 13:26:45 -360.632590 0.000004 BFGS: 9992 13:26:46 -360.632590 0.000004 BFGS: 9993 13:26:46 -360.632590 0.000004 BFGS: 9994 13:26:46 -360.632590 0.000004 BFGS: 9995 13:26:46 -360.632590 0.000004 BFGS: 9996 13:26:47 -360.632590 0.000004 BFGS: 9997 13:26:47 -360.632590 0.000004 BFGS: 9998 13:26:48 -360.632590 0.000004 BFGS: 9999 13:26:48 -360.632590 0.000004 BFGS: 10000 13:26:49 -360.632590 0.000004 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.054236034644246e-06 eV/Angstrom Maximum stress component: 5.309151787696725e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[6.60022423e-02 1.13598692e-33 3.67815328e-01] [5.66002242e-01 5.00000000e-01 3.67815328e-01] [9.85371532e-01 0.00000000e+00 7.32324698e-01] [4.85371532e-01 5.00000000e-01 7.32324698e-01] [5.06756925e-01 0.00000000e+00 9.39942478e-01] [6.75692488e-03 5.00000000e-01 9.39942478e-01] [8.15357273e-01 2.43405918e-01 3.18083900e-02] [8.15357273e-01 7.56594082e-01 3.18083900e-02] [3.15357273e-01 7.43405918e-01 3.18083900e-02] [3.15357273e-01 2.56594082e-01 3.18083900e-02] [7.62890039e-01 7.61414818e-01 2.94903427e-01] [7.62890039e-01 2.38585182e-01 2.94903427e-01] [2.62890039e-01 2.61414818e-01 2.94903427e-01] [2.62890039e-01 7.38585182e-01 2.94903427e-01] [1.60210966e-01 2.57522521e-01 6.50600692e-01] [1.60210966e-01 7.42477479e-01 6.50600692e-01] [6.60210966e-01 7.57522521e-01 6.50600692e-01] [6.60210966e-01 2.42477479e-01 6.50600692e-01] [3.37364649e-01 7.32118649e-34 4.54181438e-01] [8.37364649e-01 5.00000000e-01 4.54181438e-01] [9.68262209e-01 0.00000000e+00 4.99195994e-01] [4.68262209e-01 5.00000000e-01 4.99195994e-01] [4.06869828e-02 0.00000000e+00 1.63093077e-01] [5.40686983e-01 5.00000000e-01 1.63093077e-01] [5.68820626e-01 1.62406602e-34 2.10650308e-01] [6.88206258e-02 5.00000000e-01 2.10650308e-01] [8.14868685e-01 4.50270155e-34 8.53493465e-01] [3.14868685e-01 5.00000000e-01 8.53493465e-01] [7.32613423e-01 0.00000000e+00 5.42905819e-01] [2.32613423e-01 5.00000000e-01 5.42905819e-01] [7.78930044e-01 0.00000000e+00 1.46861556e-01] [2.78930044e-01 5.00000000e-01 1.46861556e-01] [2.59538604e-01 2.57788257e-33 8.64576406e-01] [7.59538604e-01 5.00000000e-01 8.64576406e-01] [2.89013933e-01 1.37658929e-33 6.43017739e-01] [7.89013933e-01 5.00000000e-01 6.43017739e-01] [5.79273916e-01 6.84679275e-01 9.91088159e-01] [5.79273916e-01 3.15320725e-01 9.91088159e-01] [7.92739158e-02 1.84679275e-01 9.91088159e-01] [7.92739158e-02 8.15320725e-01 9.91088159e-01] [9.81805924e-01 3.07402771e-01 3.32753911e-01] [9.81805924e-01 6.92597229e-01 3.32753911e-01] [4.81805924e-01 8.07402771e-01 3.32753911e-01] [4.81805924e-01 1.92597229e-01 3.32753911e-01] [3.54345842e-02 3.15577593e-01 7.42588369e-01] [3.54345842e-02 6.84422407e-01 7.42588369e-01] [5.35434584e-01 8.15577593e-01 7.42588369e-01] [5.35434584e-01 1.84422407e-01 7.42588369e-01] [4.23805475e-01 1.36971494e-33 6.40654700e-01] [9.23805475e-01 5.00000000e-01 6.40654700e-01] [5.68330334e-01 0.00000000e+00 3.52408890e-01] [6.83303339e-02 5.00000000e-01 3.52408890e-01] [4.78893354e-03 1.26144387e-33 1.92228691e-04] [5.04788934e-01 5.00000000e-01 1.92228691e-04]] cellpar = Cell([[11.892142433635499, -3.491418891701097e-18, -0.10986715292734262], [-2.10544315425579e-18, 7.0040402375107496, -1.8528300367859972e-19], [-8.018932201707221, 2.2256114621402603e-18, 8.298293752568055]]) forces = [[ 1.38886402e-06 -4.00688827e-25 -4.64617287e-07] [ 1.38886402e-06 -4.00688827e-25 -4.64617287e-07] [-5.32467078e-07 1.57761824e-25 -8.67760777e-08] [-5.32467078e-07 1.57761824e-25 -8.67760777e-08] [-9.51133619e-07 2.72925836e-25 4.12606502e-07] [-9.51133619e-07 2.72925836e-25 4.12606502e-07] [ 4.00746485e-07 7.43359952e-07 -3.20247976e-07] [ 4.00746485e-07 -7.43359952e-07 -3.20247976e-07] [ 4.00746485e-07 7.43359952e-07 -3.20247976e-07] [ 4.00746485e-07 -7.43359952e-07 -3.20247976e-07] [-8.42345429e-07 5.08739070e-08 7.80222819e-08] [-8.42345429e-07 -5.08739070e-08 7.80222819e-08] [-8.42345429e-07 5.08739070e-08 7.80222819e-08] [-8.42345429e-07 -5.08739070e-08 7.80222819e-08] [-4.07649840e-08 8.79152312e-07 1.16870272e-06] [-4.07649840e-08 -8.79152312e-07 1.16870272e-06] [-4.07649840e-08 8.79152312e-07 1.16870272e-06] [-4.07649840e-08 -8.79152312e-07 1.16870272e-06] [ 9.80753081e-07 -2.54116194e-25 -2.17095859e-06] [ 9.80753081e-07 -2.54116194e-25 -2.17095859e-06] [ 1.02584574e-06 -3.20952771e-25 1.25443770e-06] [ 1.02584574e-06 -3.20952771e-25 1.25443770e-06] [ 1.17740015e-06 -3.16590418e-25 -1.86977465e-06] [ 1.17740015e-06 -3.16590418e-25 -1.86977465e-06] [-1.05443904e-06 2.81601610e-25 1.79760150e-06] [-1.05443904e-06 2.81601610e-25 1.79760150e-06] [ 9.45400068e-07 -2.76533825e-25 -7.43490455e-08] [ 9.45400068e-07 -2.76533825e-25 -7.43490455e-08] [-1.35273083e-06 4.03668145e-25 -4.04200393e-07] [-1.35273083e-06 4.03668145e-25 -4.04200393e-07] [ 1.14653533e-06 -3.49234671e-25 7.96225956e-07] [ 1.14653533e-06 -3.49234671e-25 7.96225956e-07] [-9.29698753e-07 3.03750101e-25 -1.96002162e-06] [-9.29698753e-07 3.03750101e-25 -1.96002162e-06] [-4.05423603e-06 1.19974484e-24 -5.67202602e-07] [-4.05423603e-06 1.19974484e-24 -5.67202602e-07] [-3.49958921e-07 -2.60606235e-06 3.24375922e-07] [-3.49958921e-07 2.60606235e-06 3.24375922e-07] [-3.49958921e-07 -2.60606235e-06 3.24375922e-07] [-3.49958921e-07 2.60606235e-06 3.24375922e-07] [ 2.90005444e-07 7.09117022e-07 8.69256821e-07] [ 2.90005444e-07 -7.09117022e-07 8.69256821e-07] [ 2.90005444e-07 7.09117022e-07 8.69256821e-07] [ 2.90005444e-07 -7.09117022e-07 8.69256821e-07] [ 1.46630028e-06 -1.97930171e-06 7.70474833e-07] [ 1.46630028e-06 1.97930171e-06 7.70474833e-07] [ 1.46630028e-06 -1.97930171e-06 7.70474833e-07] [ 1.46630028e-06 1.97930171e-06 7.70474833e-07] [ 3.84329138e-07 -9.75286760e-26 -9.81907686e-07] [ 3.84329138e-07 -9.75286760e-26 -9.81907686e-07] [ 7.46524676e-07 -2.10844147e-25 -5.39219292e-07] [ 7.46524676e-07 -2.10844147e-25 -5.39219292e-07] [-7.68912598e-07 2.40297307e-25 -9.23013598e-07] [-7.68912598e-07 2.40297307e-25 -9.23013598e-07]] stress = [ 3.09509498e-09 -2.18541516e-09 -5.30915179e-09 -7.30519722e-28 -3.74474501e-09 1.32795350e-27] energy per atom = -6.573335189880747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0