element(s): ['Ca', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1632'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[7.1632, 0, 0], [0, 7.1632, 0], [0, 0, 7.1632]] ========================================= Step Time Energy fmax BFGS: 0 20:03:39 -38.828598 1.6392 BFGS: 1 20:03:39 -38.937046 1.4373 BFGS: 2 20:03:39 -39.119285 0.9775 BFGS: 3 20:03:39 -39.230489 0.4932 BFGS: 4 20:03:39 -39.616363 0.4993 BFGS: 5 20:03:39 -39.258538 0.2498 BFGS: 6 20:03:39 -39.637320 0.3425 BFGS: 7 20:03:39 -39.261058 0.2152 BFGS: 8 20:03:39 -39.262243 0.1970 BFGS: 9 20:03:39 -39.615709 0.5033 BFGS: 10 20:03:39 -39.634482 0.3683 BFGS: 11 20:03:39 -39.224863 0.5288 BFGS: 12 20:03:39 -39.254207 0.3003 BFGS: 13 20:03:39 -39.615870 0.5023 BFGS: 14 20:03:39 -39.639365 0.3225 BFGS: 15 20:03:39 -39.225502 0.5249 BFGS: 16 20:03:39 -39.252683 0.3161 BFGS: 17 20:03:39 -39.615875 0.5023 BFGS: 18 20:03:40 -39.262407 0.1943 BFGS: 19 20:03:40 -39.634353 0.3694 BFGS: 20 20:03:40 -39.638123 0.3348 BFGS: 21 20:03:40 -39.226549 0.5184 BFGS: 22 20:03:40 -39.253284 0.3100 BFGS: 23 20:03:40 -39.615875 0.5023 BFGS: 24 20:03:40 -39.262549 0.1920 BFGS: 25 20:03:40 -39.634216 0.3706 BFGS: 26 20:03:40 -39.637943 0.3365 BFGS: 27 20:03:40 -39.226523 0.5185 BFGS: 28 20:03:40 -39.253343 0.3094 BFGS: 29 20:03:40 -39.615874 0.5023 BFGS: 30 20:03:40 -39.262563 0.1917 BFGS: 31 20:03:40 -39.634202 0.3707 BFGS: 32 20:03:40 -39.637925 0.3367 BFGS: 33 20:03:40 -39.226521 0.5185 BFGS: 34 20:03:40 -39.253349 0.3093 BFGS: 35 20:03:40 -39.615874 0.5023 BFGS: 36 20:03:40 -39.262565 0.1917 BFGS: 37 20:03:40 -39.634200 0.3707 BFGS: 38 20:03:40 -39.637923 0.3367 BFGS: 39 20:03:40 -39.226520 0.5185 BFGS: 40 20:03:40 -39.253350 0.3093 BFGS: 41 20:03:40 -39.615874 0.5023 BFGS: 42 20:03:40 -39.262565 0.1917 BFGS: 43 20:03:40 -39.634200 0.3707 BFGS: 44 20:03:40 -39.637923 0.3367 BFGS: 45 20:03:40 -39.226520 0.5185 BFGS: 46 20:03:40 -39.253350 0.3093 BFGS: 47 20:03:40 -39.615874 0.5023 BFGS: 48 20:03:40 -39.262565 0.1917 BFGS: 49 20:03:40 -39.634200 0.3707 BFGS: 50 20:03:40 -39.637923 0.3367 BFGS: 51 20:03:40 -39.226520 0.5185 BFGS: 52 20:03:40 -39.253350 0.3093 BFGS: 53 20:03:40 -39.615874 0.5023 BFGS: 54 20:03:40 -39.262565 0.1917 BFGS: 55 20:03:40 -39.634200 0.3707 BFGS: 56 20:03:40 -39.637923 0.3367 BFGS: 57 20:03:41 -39.226520 0.5185 BFGS: 58 20:03:41 -39.253350 0.3093 BFGS: 59 20:03:41 -39.615874 0.5023 BFGS: 60 20:03:41 -39.262565 0.1917 BFGS: 61 20:03:41 -39.634200 0.3707 BFGS: 62 20:03:41 -39.637923 0.3367 BFGS: 63 20:03:41 -39.226520 0.5185 BFGS: 64 20:03:41 -39.253350 0.3093 BFGS: 65 20:03:41 -39.615874 0.5023 BFGS: 66 20:03:41 -39.262565 0.1917 BFGS: 67 20:03:41 -39.634200 0.3707 BFGS: 68 20:03:41 -39.637923 0.3367 BFGS: 69 20:03:41 -39.226520 0.5185 BFGS: 70 20:03:41 -39.253350 0.3093 BFGS: 71 20:03:41 -39.615874 0.5023 BFGS: 72 20:03:41 -39.262565 0.1917 BFGS: 73 20:03:41 -39.634200 0.3707 BFGS: 74 20:03:41 -39.637923 0.3367 BFGS: 75 20:03:41 -39.226520 0.5185 BFGS: 76 20:03:41 -39.253350 0.3093 BFGS: 77 20:03:41 -39.615874 0.5023 BFGS: 78 20:03:41 -39.262565 0.1917 BFGS: 79 20:03:41 -39.634200 0.3707 BFGS: 80 20:03:41 -39.637923 0.3367 BFGS: 81 20:03:41 -39.226520 0.5185 BFGS: 82 20:03:41 -39.253350 0.3093 BFGS: 83 20:03:41 -39.615874 0.5023 BFGS: 84 20:03:41 -39.262565 0.1917 BFGS: 85 20:03:41 -39.634200 0.3707 BFGS: 86 20:03:41 -39.637923 0.3367 BFGS: 87 20:03:41 -39.226520 0.5185 BFGS: 88 20:03:41 -39.253350 0.3093 BFGS: 89 20:03:41 -39.615874 0.5023 BFGS: 90 20:03:41 -39.262565 0.1917 BFGS: 91 20:03:41 -39.634200 0.3707 BFGS: 92 20:03:41 -39.637923 0.3367 BFGS: 93 20:03:41 -39.226520 0.5185 BFGS: 94 20:03:41 -39.253350 0.3093 BFGS: 95 20:03:41 -39.615874 0.5023 BFGS: 96 20:03:41 -39.262565 0.1917 BFGS: 97 20:03:42 -39.634200 0.3707 BFGS: 98 20:03:42 -39.637923 0.3367 BFGS: 99 20:03:42 -39.226520 0.5185 BFGS: 100 20:03:42 -39.253350 0.3093 BFGS: 101 20:03:42 -39.615874 0.5023 BFGS: 102 20:03:42 -39.262565 0.1917 BFGS: 103 20:03:42 -39.634200 0.3707 BFGS: 104 20:03:42 -39.637923 0.3367 BFGS: 105 20:03:42 -39.226520 0.5185 BFGS: 106 20:03:42 -39.253350 0.3093 BFGS: 107 20:03:42 -39.615874 0.5023 BFGS: 108 20:03:42 -39.262565 0.1917 BFGS: 109 20:03:42 -39.634200 0.3707 BFGS: 110 20:03:42 -39.637923 0.3367 BFGS: 111 20:03:42 -39.226520 0.5185 BFGS: 112 20:03:42 -39.253350 0.3093 BFGS: 113 20:03:42 -39.615874 0.5023 BFGS: 114 20:03:42 -39.262565 0.1917 BFGS: 115 20:03:42 -39.634200 0.3707 BFGS: 116 20:03:42 -39.637923 0.3367 BFGS: 117 20:03:42 -39.226520 0.5185 BFGS: 118 20:03:42 -39.253350 0.3093 BFGS: 119 20:03:42 -39.615874 0.5023 BFGS: 120 20:03:42 -39.262565 0.1917 BFGS: 121 20:03:42 -39.634200 0.3707 BFGS: 122 20:03:42 -39.637923 0.3367 BFGS: 123 20:03:42 -39.226520 0.5185 BFGS: 124 20:03:42 -39.253350 0.3093 BFGS: 125 20:03:42 -39.615874 0.5023 BFGS: 126 20:03:42 -39.262565 0.1917 BFGS: 127 20:03:42 -39.634200 0.3707 BFGS: 128 20:03:42 -39.637923 0.3367 BFGS: 129 20:03:42 -39.226520 0.5185 BFGS: 130 20:03:42 -39.253350 0.3093 BFGS: 131 20:03:42 -39.615874 0.5023 BFGS: 132 20:03:42 -39.262565 0.1917 BFGS: 133 20:03:42 -39.634200 0.3707 BFGS: 134 20:03:42 -39.637923 0.3367 BFGS: 135 20:03:42 -39.226520 0.5185 BFGS: 136 20:03:43 -39.253350 0.3093 BFGS: 137 20:03:43 -39.615874 0.5023 BFGS: 138 20:03:43 -39.262565 0.1917 BFGS: 139 20:03:43 -39.634200 0.3707 BFGS: 140 20:03:43 -39.637923 0.3367 BFGS: 141 20:03:43 -39.226520 0.5185 BFGS: 142 20:03:43 -39.253350 0.3093 BFGS: 143 20:03:43 -39.615874 0.5023 BFGS: 144 20:03:43 -39.262565 0.1917 BFGS: 145 20:03:43 -39.634200 0.3707 BFGS: 146 20:03:43 -39.637923 0.3367 BFGS: 147 20:03:43 -39.226520 0.5185 BFGS: 148 20:03:43 -39.253350 0.3093 BFGS: 149 20:03:43 -39.615874 0.5023 BFGS: 150 20:03:43 -39.262565 0.1917 BFGS: 151 20:03:43 -39.634200 0.3707 BFGS: 152 20:03:43 -39.637923 0.3367 BFGS: 153 20:03:43 -39.226520 0.5185 BFGS: 154 20:03:43 -39.253350 0.3093 BFGS: 155 20:03:43 -39.615874 0.5023 BFGS: 156 20:03:43 -39.262565 0.1917 BFGS: 157 20:03:43 -39.634200 0.3707 BFGS: 158 20:03:43 -39.637923 0.3367 BFGS: 159 20:03:43 -39.226520 0.5185 BFGS: 160 20:03:43 -39.253350 0.3093 BFGS: 161 20:03:43 -39.615874 0.5023 BFGS: 162 20:03:43 -39.262565 0.1917 BFGS: 163 20:03:43 -39.634200 0.3707 BFGS: 164 20:03:43 -39.637923 0.3367 BFGS: 165 20:03:43 -39.226520 0.5185 BFGS: 166 20:03:43 -39.253350 0.3093 BFGS: 167 20:03:43 -39.615874 0.5023 BFGS: 168 20:03:43 -39.262565 0.1917 BFGS: 169 20:03:43 -39.634200 0.3707 BFGS: 170 20:03:43 -39.637923 0.3367 BFGS: 171 20:03:43 -39.226520 0.5185 BFGS: 172 20:03:43 -39.253350 0.3093 BFGS: 173 20:03:43 -39.615874 0.5023 BFGS: 174 20:03:43 -39.262565 0.1917 BFGS: 175 20:03:43 -39.634200 0.3707 BFGS: 176 20:03:44 -39.637923 0.3367 BFGS: 177 20:03:44 -39.226520 0.5185 BFGS: 178 20:03:44 -39.253350 0.3093 BFGS: 179 20:03:44 -39.615874 0.5023 BFGS: 180 20:03:44 -39.262565 0.1917 BFGS: 181 20:03:44 -39.634200 0.3707 BFGS: 182 20:03:44 -39.637923 0.3367 BFGS: 183 20:03:44 -39.226520 0.5185 BFGS: 184 20:03:44 -39.253350 0.3093 BFGS: 185 20:03:44 -39.615874 0.5023 BFGS: 186 20:03:44 -39.262565 0.1917 BFGS: 187 20:03:44 -39.634200 0.3707 BFGS: 188 20:03:44 -39.637923 0.3367 BFGS: 189 20:03:44 -39.226520 0.5185 BFGS: 190 20:03:44 -39.253350 0.3093 BFGS: 191 20:03:44 -39.615874 0.5023 BFGS: 192 20:03:44 -39.262565 0.1917 BFGS: 193 20:03:44 -39.634200 0.3707 BFGS: 194 20:03:44 -39.637923 0.3367 BFGS: 195 20:03:44 -39.226520 0.5185 BFGS: 196 20:03:44 -39.253350 0.3093 BFGS: 197 20:03:44 -39.615874 0.5023 BFGS: 198 20:03:44 -39.262565 0.1917 BFGS: 199 20:03:44 -39.634200 0.3707 BFGS: 200 20:03:44 -39.637923 0.3367 BFGS: 201 20:03:44 -39.226520 0.5185 BFGS: 202 20:03:44 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-39.634200 0.3707 BFGS: 230 20:03:45 -39.637923 0.3367 BFGS: 231 20:03:45 -39.226520 0.5185 BFGS: 232 20:03:45 -39.253350 0.3093 BFGS: 233 20:03:45 -39.615874 0.5023 BFGS: 234 20:03:45 -39.262565 0.1917 BFGS: 235 20:03:45 -39.634200 0.3707 BFGS: 236 20:03:45 -39.637923 0.3367 BFGS: 237 20:03:45 -39.226520 0.5185 BFGS: 238 20:03:45 -39.253350 0.3093 BFGS: 239 20:03:45 -39.615874 0.5023 BFGS: 240 20:03:45 -39.262565 0.1917 BFGS: 241 20:03:45 -39.634200 0.3707 BFGS: 242 20:03:45 -39.637923 0.3367 BFGS: 243 20:03:45 -39.226520 0.5185 BFGS: 244 20:03:45 -39.253350 0.3093 BFGS: 245 20:03:45 -39.615874 0.5023 BFGS: 246 20:03:45 -39.262565 0.1917 BFGS: 247 20:03:45 -39.634200 0.3707 BFGS: 248 20:03:45 -39.637923 0.3367 BFGS: 249 20:03:45 -39.226520 0.5185 BFGS: 250 20:03:45 -39.253350 0.3093 BFGS: 251 20:03:45 -39.615874 0.5023 BFGS: 252 20:03:45 -39.262565 0.1917 BFGS: 253 20:03:45 -39.634200 0.3707 BFGS: 254 20:03:46 -39.637923 0.3367 BFGS: 255 20:03:46 -39.226520 0.5185 BFGS: 256 20:03:46 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-39.634200 0.3707 BFGS: 284 20:03:46 -39.637923 0.3367 BFGS: 285 20:03:46 -39.226520 0.5185 BFGS: 286 20:03:46 -39.253350 0.3093 BFGS: 287 20:03:46 -39.615874 0.5023 BFGS: 288 20:03:46 -39.262565 0.1917 BFGS: 289 20:03:46 -39.634200 0.3707 BFGS: 290 20:03:46 -39.637923 0.3367 BFGS: 291 20:03:46 -39.226520 0.5185 BFGS: 292 20:03:46 -39.253350 0.3093 BFGS: 293 20:03:47 -39.615874 0.5023 BFGS: 294 20:03:47 -39.262565 0.1917 BFGS: 295 20:03:47 -39.634200 0.3707 BFGS: 296 20:03:47 -39.637923 0.3367 BFGS: 297 20:03:47 -39.226520 0.5185 BFGS: 298 20:03:47 -39.253350 0.3093 BFGS: 299 20:03:47 -39.615874 0.5023 BFGS: 300 20:03:47 -39.262565 0.1917 BFGS: 301 20:03:47 -39.634200 0.3707 BFGS: 302 20:03:47 -39.637923 0.3367 BFGS: 303 20:03:47 -39.226520 0.5185 BFGS: 304 20:03:47 -39.253350 0.3093 BFGS: 305 20:03:47 -39.615874 0.5023 BFGS: 306 20:03:47 -39.262565 0.1917 BFGS: 307 20:03:47 -39.634200 0.3707 BFGS: 308 20:03:47 -39.637923 0.3367 BFGS: 309 20:03:47 -39.226520 0.5185 BFGS: 310 20:03:47 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0.3093 BFGS: 9701 20:07:44 -39.615874 0.5023 BFGS: 9702 20:07:44 -39.262565 0.1917 BFGS: 9703 20:07:44 -39.634200 0.3707 BFGS: 9704 20:07:44 -39.637923 0.3367 BFGS: 9705 20:07:44 -39.226520 0.5185 BFGS: 9706 20:07:44 -39.253350 0.3093 BFGS: 9707 20:07:44 -39.615874 0.5023 BFGS: 9708 20:07:44 -39.262565 0.1917 BFGS: 9709 20:07:44 -39.634200 0.3707 BFGS: 9710 20:07:44 -39.637923 0.3367 BFGS: 9711 20:07:44 -39.226520 0.5185 BFGS: 9712 20:07:44 -39.253350 0.3093 BFGS: 9713 20:07:44 -39.615874 0.5023 BFGS: 9714 20:07:44 -39.262565 0.1917 BFGS: 9715 20:07:44 -39.634200 0.3707 BFGS: 9716 20:07:44 -39.637923 0.3367 BFGS: 9717 20:07:45 -39.226520 0.5185 BFGS: 9718 20:07:45 -39.253350 0.3093 BFGS: 9719 20:07:45 -39.615874 0.5023 BFGS: 9720 20:07:45 -39.262565 0.1917 BFGS: 9721 20:07:45 -39.634200 0.3707 BFGS: 9722 20:07:45 -39.637923 0.3367 BFGS: 9723 20:07:45 -39.226520 0.5185 BFGS: 9724 20:07:45 -39.253350 0.3093 BFGS: 9725 20:07:45 -39.615874 0.5023 BFGS: 9726 20:07:45 -39.262565 0.1917 BFGS: 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0.3707 BFGS: 9806 20:07:47 -39.637923 0.3367 BFGS: 9807 20:07:47 -39.226520 0.5185 BFGS: 9808 20:07:47 -39.253350 0.3093 BFGS: 9809 20:07:47 -39.615874 0.5023 BFGS: 9810 20:07:47 -39.262565 0.1917 BFGS: 9811 20:07:47 -39.634200 0.3707 BFGS: 9812 20:07:47 -39.637923 0.3367 BFGS: 9813 20:07:47 -39.226520 0.5185 BFGS: 9814 20:07:47 -39.253350 0.3093 BFGS: 9815 20:07:47 -39.615874 0.5023 BFGS: 9816 20:07:47 -39.262565 0.1917 BFGS: 9817 20:07:47 -39.634200 0.3707 BFGS: 9818 20:07:47 -39.637923 0.3367 BFGS: 9819 20:07:47 -39.226520 0.5185 BFGS: 9820 20:07:47 -39.253350 0.3093 BFGS: 9821 20:07:47 -39.615874 0.5023 BFGS: 9822 20:07:47 -39.262565 0.1917 BFGS: 9823 20:07:47 -39.634200 0.3707 BFGS: 9824 20:07:47 -39.637923 0.3367 BFGS: 9825 20:07:47 -39.226520 0.5185 BFGS: 9826 20:07:47 -39.253350 0.3093 BFGS: 9827 20:07:47 -39.615874 0.5023 BFGS: 9828 20:07:47 -39.262565 0.1917 BFGS: 9829 20:07:47 -39.634200 0.3707 BFGS: 9830 20:07:47 -39.637923 0.3367 BFGS: 9831 20:07:47 -39.226520 0.5185 BFGS: 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20:07:48 -39.262565 0.1917 BFGS: 9859 20:07:48 -39.634200 0.3707 BFGS: 9860 20:07:48 -39.637923 0.3367 BFGS: 9861 20:07:48 -39.226520 0.5185 BFGS: 9862 20:07:48 -39.253350 0.3093 BFGS: 9863 20:07:48 -39.615874 0.5023 BFGS: 9864 20:07:48 -39.262565 0.1917 BFGS: 9865 20:07:48 -39.634200 0.3707 BFGS: 9866 20:07:48 -39.637923 0.3367 BFGS: 9867 20:07:48 -39.226520 0.5185 BFGS: 9868 20:07:48 -39.253350 0.3093 BFGS: 9869 20:07:48 -39.615874 0.5023 BFGS: 9870 20:07:48 -39.262565 0.1917 BFGS: 9871 20:07:48 -39.634200 0.3707 BFGS: 9872 20:07:48 -39.637923 0.3367 BFGS: 9873 20:07:48 -39.226520 0.5185 BFGS: 9874 20:07:49 -39.253350 0.3093 BFGS: 9875 20:07:49 -39.615874 0.5023 BFGS: 9876 20:07:49 -39.262565 0.1917 BFGS: 9877 20:07:49 -39.634200 0.3707 BFGS: 9878 20:07:49 -39.637923 0.3367 BFGS: 9879 20:07:49 -39.226520 0.5185 BFGS: 9880 20:07:49 -39.253350 0.3093 BFGS: 9881 20:07:49 -39.615874 0.5023 BFGS: 9882 20:07:49 -39.262565 0.1917 BFGS: 9883 20:07:49 -39.634200 0.3707 BFGS: 9884 20:07:49 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0.3093 BFGS: 9911 20:07:49 -39.615874 0.5023 BFGS: 9912 20:07:49 -39.262565 0.1917 BFGS: 9913 20:07:49 -39.634200 0.3707 BFGS: 9914 20:07:50 -39.637923 0.3367 BFGS: 9915 20:07:50 -39.226520 0.5185 BFGS: 9916 20:07:50 -39.253350 0.3093 BFGS: 9917 20:07:50 -39.615874 0.5023 BFGS: 9918 20:07:50 -39.262565 0.1917 BFGS: 9919 20:07:50 -39.634200 0.3707 BFGS: 9920 20:07:50 -39.637923 0.3367 BFGS: 9921 20:07:50 -39.226520 0.5185 BFGS: 9922 20:07:50 -39.253350 0.3093 BFGS: 9923 20:07:50 -39.615874 0.5023 BFGS: 9924 20:07:50 -39.262565 0.1917 BFGS: 9925 20:07:50 -39.634200 0.3707 BFGS: 9926 20:07:50 -39.637923 0.3367 BFGS: 9927 20:07:50 -39.226520 0.5185 BFGS: 9928 20:07:50 -39.253350 0.3093 BFGS: 9929 20:07:50 -39.615874 0.5023 BFGS: 9930 20:07:50 -39.262565 0.1917 BFGS: 9931 20:07:50 -39.634200 0.3707 BFGS: 9932 20:07:50 -39.637923 0.3367 BFGS: 9933 20:07:50 -39.226520 0.5185 BFGS: 9934 20:07:50 -39.253350 0.3093 BFGS: 9935 20:07:50 -39.615874 0.5023 BFGS: 9936 20:07:50 -39.262565 0.1917 BFGS: 9937 20:07:50 -39.634200 0.3707 BFGS: 9938 20:07:50 -39.637923 0.3367 BFGS: 9939 20:07:50 -39.226520 0.5185 BFGS: 9940 20:07:50 -39.253350 0.3093 BFGS: 9941 20:07:50 -39.615874 0.5023 BFGS: 9942 20:07:50 -39.262565 0.1917 BFGS: 9943 20:07:50 -39.634200 0.3707 BFGS: 9944 20:07:50 -39.637923 0.3367 BFGS: 9945 20:07:50 -39.226520 0.5185 BFGS: 9946 20:07:50 -39.253350 0.3093 BFGS: 9947 20:07:50 -39.615874 0.5023 BFGS: 9948 20:07:50 -39.262565 0.1917 BFGS: 9949 20:07:50 -39.634200 0.3707 BFGS: 9950 20:07:50 -39.637923 0.3367 BFGS: 9951 20:07:50 -39.226520 0.5185 BFGS: 9952 20:07:50 -39.253350 0.3093 BFGS: 9953 20:07:51 -39.615874 0.5023 BFGS: 9954 20:07:51 -39.262565 0.1917 BFGS: 9955 20:07:51 -39.634200 0.3707 BFGS: 9956 20:07:51 -39.637923 0.3367 BFGS: 9957 20:07:51 -39.226520 0.5185 BFGS: 9958 20:07:51 -39.253350 0.3093 BFGS: 9959 20:07:51 -39.615874 0.5023 BFGS: 9960 20:07:51 -39.262565 0.1917 BFGS: 9961 20:07:51 -39.634200 0.3707 BFGS: 9962 20:07:51 -39.637923 0.3367 BFGS: 9963 20:07:51 -39.226520 0.5185 BFGS: 9964 20:07:51 -39.253350 0.3093 BFGS: 9965 20:07:51 -39.615874 0.5023 BFGS: 9966 20:07:51 -39.262565 0.1917 BFGS: 9967 20:07:51 -39.634200 0.3707 BFGS: 9968 20:07:51 -39.637923 0.3367 BFGS: 9969 20:07:51 -39.226520 0.5185 BFGS: 9970 20:07:51 -39.253350 0.3093 BFGS: 9971 20:07:51 -39.615874 0.5023 BFGS: 9972 20:07:51 -39.262565 0.1917 BFGS: 9973 20:07:51 -39.634200 0.3707 BFGS: 9974 20:07:51 -39.637923 0.3367 BFGS: 9975 20:07:51 -39.226520 0.5185 BFGS: 9976 20:07:51 -39.253350 0.3093 BFGS: 9977 20:07:51 -39.615874 0.5023 BFGS: 9978 20:07:51 -39.262565 0.1917 BFGS: 9979 20:07:51 -39.634200 0.3707 BFGS: 9980 20:07:51 -39.637923 0.3367 BFGS: 9981 20:07:51 -39.226520 0.5185 BFGS: 9982 20:07:51 -39.253350 0.3093 BFGS: 9983 20:07:51 -39.615874 0.5023 BFGS: 9984 20:07:51 -39.262565 0.1917 BFGS: 9985 20:07:51 -39.634200 0.3707 BFGS: 9986 20:07:51 -39.637923 0.3367 BFGS: 9987 20:07:51 -39.226520 0.5185 BFGS: 9988 20:07:51 -39.253350 0.3093 BFGS: 9989 20:07:52 -39.615874 0.5023 BFGS: 9990 20:07:52 -39.262565 0.1917 BFGS: 9991 20:07:52 -39.634200 0.3707 BFGS: 9992 20:07:52 -39.637923 0.3367 BFGS: 9993 20:07:52 -39.226520 0.5185 BFGS: 9994 20:07:52 -39.253350 0.3093 BFGS: 9995 20:07:52 -39.615874 0.5023 BFGS: 9996 20:07:52 -39.262565 0.1917 BFGS: 9997 20:07:52 -39.634200 0.3707 BFGS: 9998 20:07:52 -39.637923 0.3367 BFGS: 9999 20:07:52 -39.226520 0.5185 BFGS: 10000 20:07:52 -39.253350 0.3093 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.012933556038577e-29 eV/Angstrom Maximum stress component: 0.010341195931359981 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si'] basis = [[2.5000000e-01 2.5000000e-01 2.5000000e-01] [7.5000000e-01 7.5000000e-01 2.5000000e-01] [7.5000000e-01 2.5000000e-01 7.5000000e-01] [2.5000000e-01 7.5000000e-01 7.5000000e-01] [2.5000000e-01 2.5000000e-01 7.5000000e-01] [7.5000000e-01 7.5000000e-01 7.5000000e-01] [2.5000000e-01 7.5000000e-01 2.5000000e-01] [7.5000000e-01 2.5000000e-01 2.5000000e-01] [0.0000000e+00 0.0000000e+00 0.0000000e+00] [1.2837137e-46 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00]] cellpar = Cell([[7.078326543493577, -3.6522197115921595e-32, -2.0268564973488475e-33], [-3.6264951777919054e-32, 7.078326543493577, 1.2905986500028064e-19], [2.0423238851555043e-33, 1.2905986500009233e-19, 7.078326543493577]]) forces = [[ 1.15166186e-29 -1.65187863e-29 1.16329481e-30] [-5.23482664e-30 1.45993499e-29 2.73374280e-30] [ 4.71134398e-30 -1.50065030e-29 -2.21026014e-30] [-1.11676302e-29 1.58789741e-29 -9.07369951e-30] [ 5.23482664e-30 -1.48901736e-29 4.53684976e-30] [-3.08273124e-30 2.46036852e-29 6.04913301e-30] [ 2.67557806e-30 3.01293356e-29 2.44291910e-30] [ 4.24602605e-30 -1.59371389e-29 1.76820811e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.03411959e-02 1.03411959e-02 1.03411959e-02 -1.28546531e-22 -6.56036501e-34 -5.27715611e-51] energy per atom = -3.1738748351059893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0