element(s): ['P'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1011', '0.89680332', '0.59179693', '89.5024', '0.83939068', '0.75488999', '0.71903751', '0.44911368', '0.65074161', '0.87825322', '0.74761426'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P'] representative atom coordinates = [[0.16060932 0. 0.24511001] [0.28096249 0. 0.55088632] [0.34925839 0.87825322 0.25238574]] spacegroup = 12 cell = [[10.1011, 0, 0], [0, 9.0587, 0], [0.051915095889997, 0, 5.9775745635516]] ========================================= Step Time Energy fmax BFGS: 0 16:22:16 -28.327234 6.763839 BFGS: 1 16:22:16 -32.308058 5.200792 BFGS: 2 16:22:16 -34.090264 3.256888 BFGS: 3 16:22:17 -34.947095 2.274985 BFGS: 4 16:22:17 -35.605305 1.375929 BFGS: 5 16:22:17 -36.096575 1.000838 BFGS: 6 16:22:17 -36.338845 0.485815 BFGS: 7 16:22:17 -36.391157 0.514412 BFGS: 8 16:22:17 -36.316494 7.317364 BFGS: 9 16:22:18 -36.535612 0.754981 BFGS: 10 16:22:18 -36.616967 0.797273 BFGS: 11 16:22:18 -36.788562 1.685193 BFGS: 12 16:22:18 -37.735179 1.889951 BFGS: 13 16:22:19 -37.596186 4.234568 BFGS: 14 16:22:19 -37.762996 1.095737 BFGS: 15 16:22:19 -37.904687 0.938677 BFGS: 16 16:22:19 -37.997451 0.630530 BFGS: 17 16:22:20 -38.017908 3.230721 BFGS: 18 16:22:20 -38.074603 1.136918 BFGS: 19 16:22:20 -38.119002 0.412290 BFGS: 20 16:22:20 -38.167091 0.762402 BFGS: 21 16:22:20 -38.350520 3.449191 BFGS: 22 16:22:21 -39.861612 10.163368 BFGS: 23 16:22:21 -40.095234 4.069177 BFGS: 24 16:22:21 -40.141516 2.485739 BFGS: 25 16:22:21 -40.244503 0.632139 BFGS: 26 16:22:22 -40.276247 0.504842 BFGS: 27 16:22:22 -40.290431 0.485398 BFGS: 28 16:22:22 -40.320233 0.554064 BFGS: 29 16:22:22 -40.347592 0.603547 BFGS: 30 16:22:22 -40.374271 0.642022 BFGS: 31 16:22:22 -40.401265 0.673245 BFGS: 32 16:22:23 -40.428969 0.699471 BFGS: 33 16:22:23 -40.457481 0.722224 BFGS: 34 16:22:23 -40.486772 0.742578 BFGS: 35 16:22:23 -40.516756 0.761303 BFGS: 36 16:22:23 -40.547323 0.778956 BFGS: 37 16:22:24 -40.578340 0.795947 BFGS: 38 16:22:24 -40.609658 0.812573 BFGS: 39 16:22:24 -40.641111 0.829034 BFGS: 40 16:22:24 -40.672573 0.845394 BFGS: 41 16:22:24 -40.703991 0.867056 BFGS: 42 16:22:25 -40.728425 1.748509 BFGS: 43 16:22:25 -40.766439 0.993214 BFGS: 44 16:22:25 -40.797787 0.980947 BFGS: 45 16:22:25 -40.827976 1.023840 BFGS: 46 16:22:25 -40.857455 1.088881 BFGS: 47 16:22:25 -40.886392 1.147456 BFGS: 48 16:22:26 -40.914824 1.194431 BFGS: 49 16:22:26 -40.942795 1.241221 BFGS: 50 16:22:26 -40.970376 1.288162 BFGS: 51 16:22:26 -40.997603 1.335416 BFGS: 52 16:22:26 -41.024503 1.383050 BFGS: 53 16:22:27 -41.051097 1.431090 BFGS: 54 16:22:27 -41.077405 1.479539 BFGS: 55 16:22:27 -41.103444 1.528390 BFGS: 56 16:22:27 -41.129234 1.577636 BFGS: 57 16:22:27 -41.154796 1.627273 BFGS: 58 16:22:28 -41.180152 1.677302 BFGS: 59 16:22:28 -41.205328 1.727728 BFGS: 60 16:22:28 -41.230352 1.778565 BFGS: 61 16:22:28 -41.255254 1.829832 BFGS: 62 16:22:28 -41.280066 1.881556 BFGS: 63 16:22:28 -41.304820 1.933770 BFGS: 64 16:22:29 -41.329545 1.986509 BFGS: 65 16:22:29 -41.354264 2.039808 BFGS: 66 16:22:29 -41.378992 2.093699 BFGS: 67 16:22:29 -41.403732 2.148206 BFGS: 68 16:22:30 -41.428482 2.203353 BFGS: 69 16:22:30 -41.453234 2.259174 BFGS: 70 16:22:30 -41.477977 2.315693 BFGS: 71 16:22:30 -41.502698 2.372935 BFGS: 72 16:22:30 -41.527385 2.430911 BFGS: 73 16:22:30 -41.552025 2.489553 BFGS: 74 16:22:31 -41.576608 2.548786 BFGS: 75 16:22:31 -41.601128 2.608560 BFGS: 76 16:22:31 -41.625580 2.668843 BFGS: 77 16:22:31 -41.643142 2.293513 BFGS: 78 16:22:31 -41.670690 2.342244 BFGS: 79 16:22:31 -41.695192 2.387087 BFGS: 80 16:22:31 -41.718959 2.451051 BFGS: 81 16:22:32 -41.741200 2.513593 BFGS: 82 16:22:32 -41.762741 2.588752 BFGS: 83 16:22:32 -41.783475 2.667670 BFGS: 84 16:22:32 -41.803668 2.754792 BFGS: 85 16:22:32 -41.823390 2.847869 BFGS: 86 16:22:32 -41.842766 2.947653 BFGS: 87 16:22:32 -41.861895 3.053700 BFGS: 88 16:22:32 -41.880887 3.165928 BFGS: 89 16:22:32 -41.899867 3.284063 BFGS: 90 16:22:32 -41.918974 3.407767 BFGS: 91 16:22:32 -41.938377 3.536561 BFGS: 92 16:22:32 -41.958316 3.666705 BFGS: 93 16:22:33 -41.978866 3.796043 BFGS: 94 16:22:33 -41.999655 3.928538 BFGS: 95 16:22:33 -42.020846 3.996271 BFGS: 96 16:22:33 -42.043138 4.040004 BFGS: 97 16:22:33 -42.066642 4.080574 BFGS: 98 16:22:33 -42.091321 4.118217 BFGS: 99 16:22:33 -42.117196 4.152880 BFGS: 100 16:22:34 -42.144383 4.184169 BFGS: 101 16:22:34 -42.173131 4.211296 BFGS: 102 16:22:34 -42.203899 4.233003 BFGS: 103 16:22:34 -42.237481 4.247420 BFGS: 104 16:22:34 -42.274258 4.251698 BFGS: 105 16:22:34 -42.313833 4.243244 BFGS: 106 16:22:34 -42.357720 4.220556 BFGS: 107 16:22:34 -42.407603 4.183085 BFGS: 108 16:22:35 -42.464919 4.131661 BFGS: 109 16:22:35 -42.530310 4.068744 BFGS: 110 16:22:35 -42.603268 3.998347 BFGS: 111 16:22:35 -42.681159 3.925440 BFGS: 112 16:22:35 -42.760293 3.853987 BFGS: 113 16:22:35 -42.842642 3.785444 BFGS: 114 16:22:35 -42.932149 3.719468 BFGS: 115 16:22:35 -43.644742 3.730688 BFGS: 116 16:22:35 -43.638153 3.357055 BFGS: 117 16:22:36 -43.728091 3.331286 BFGS: 118 16:22:36 -43.877326 3.325612 BFGS: 119 16:22:36 -44.033000 3.334991 BFGS: 120 16:22:36 -44.548699 3.345836 BFGS: 121 16:22:36 -44.579168 3.371079 BFGS: 122 16:22:36 -44.607146 3.257117 BFGS: 123 16:22:36 -44.656889 2.850789 BFGS: 124 16:22:36 -44.769145 2.788755 BFGS: 125 16:22:36 -44.878455 2.788850 BFGS: 126 16:22:36 -44.964207 2.699952 BFGS: 127 16:22:36 -45.049008 2.697082 BFGS: 128 16:22:36 -45.121372 2.622705 BFGS: 129 16:22:36 -45.189327 2.604722 BFGS: 130 16:22:36 -45.248764 2.540399 BFGS: 131 16:22:36 -45.303260 2.522764 BFGS: 132 16:22:36 -45.350687 2.452889 BFGS: 133 16:22:37 -45.393834 2.448118 BFGS: 134 16:22:37 -45.430866 2.360308 BFGS: 135 16:22:37 -45.464596 2.373301 BFGS: 136 16:22:37 -45.493635 2.274458 BFGS: 137 16:22:37 -45.489132 3.747476 BFGS: 138 16:22:37 -45.560053 2.155292 BFGS: 139 16:22:37 -45.608016 2.101922 BFGS: 140 16:22:37 -45.657234 2.035080 BFGS: 141 16:22:37 -45.710924 1.952737 BFGS: 142 16:22:37 -45.771096 2.182404 BFGS: 143 16:22:37 -45.811512 2.291518 BFGS: 144 16:22:37 -45.857460 1.978827 BFGS: 145 16:22:37 -45.758003 9.547138 BFGS: 146 16:22:37 -45.936164 2.171812 BFGS: 147 16:22:37 -45.984756 2.071005 BFGS: 148 16:22:38 -46.029448 2.134024 BFGS: 149 16:22:38 -46.073349 2.124457 BFGS: 150 16:22:38 -46.115548 2.140748 BFGS: 151 16:22:38 -46.156758 2.143901 BFGS: 152 16:22:38 -46.197062 2.147923 BFGS: 153 16:22:38 -46.236566 2.147330 BFGS: 154 16:22:38 -46.271053 2.145825 BFGS: 155 16:22:38 -46.302822 2.146693 BFGS: 156 16:22:38 -46.335565 2.143685 BFGS: 157 16:22:38 -46.368170 2.134679 BFGS: 158 16:22:38 -46.401860 2.121122 BFGS: 159 16:22:38 -46.436815 2.101368 BFGS: 160 16:22:38 -46.473666 2.075317 BFGS: 161 16:22:39 -46.512907 2.042217 BFGS: 162 16:22:39 -46.555127 2.001534 BFGS: 163 16:22:39 -46.600920 1.952673 BFGS: 164 16:22:39 -46.650916 1.895063 BFGS: 165 16:22:39 -46.705814 1.835848 BFGS: 166 16:22:39 -46.767230 1.763159 BFGS: 167 16:22:39 -46.832705 1.679377 BFGS: 168 16:22:39 -46.902380 1.584900 BFGS: 169 16:22:39 -46.976273 1.480261 BFGS: 170 16:22:39 -47.054319 1.366125 BFGS: 171 16:22:39 -47.136857 1.289044 BFGS: 172 16:22:39 -47.232588 1.211292 BFGS: 173 16:22:39 -47.466385 2.688409 BFGS: 174 16:22:39 -47.860482 5.499656 BFGS: 175 16:22:40 -48.585587 4.056679 BFGS: 176 16:22:40 -48.637718 2.025212 BFGS: 177 16:22:40 -48.665059 0.595431 BFGS: 178 16:22:40 -48.687653 0.534009 BFGS: 179 16:22:40 -48.706293 0.482280 BFGS: 180 16:22:40 -48.721332 0.443408 BFGS: 181 16:22:40 -48.733784 0.420817 BFGS: 182 16:22:40 -48.745614 0.414280 BFGS: 183 16:22:40 -48.764945 0.412385 BFGS: 184 16:22:40 -48.787451 0.408602 BFGS: 185 16:22:40 -48.811143 0.519018 BFGS: 186 16:22:40 -48.834733 0.652657 BFGS: 187 16:22:40 -48.857689 0.780946 BFGS: 188 16:22:40 -48.879922 0.902530 BFGS: 189 16:22:41 -48.901951 1.016272 BFGS: 190 16:22:41 -48.924898 1.118344 BFGS: 191 16:22:41 -48.949544 1.178288 BFGS: 192 16:22:41 -48.966420 1.109767 BFGS: 193 16:22:41 -48.976264 1.012175 BFGS: 194 16:22:41 -48.983268 0.906128 BFGS: 195 16:22:41 -48.988954 0.838524 BFGS: 196 16:22:41 -49.001621 0.764183 BFGS: 197 16:22:41 -49.028835 0.730522 BFGS: 198 16:22:41 -49.059666 0.792628 BFGS: 199 16:22:41 -49.085944 0.882087 BFGS: 200 16:22:41 -49.108824 0.972349 BFGS: 201 16:22:41 -49.129050 1.055228 BFGS: 202 16:22:41 -49.147181 1.126485 BFGS: 203 16:22:41 -49.163855 1.183127 BFGS: 204 16:22:41 -49.179821 1.223170 BFGS: 205 16:22:41 -49.195955 1.248566 BFGS: 206 16:22:42 -49.212903 1.259699 BFGS: 207 16:22:42 -49.231061 1.257416 BFGS: 208 16:22:42 -49.250521 1.242834 BFGS: 209 16:22:42 -49.271071 1.217201 BFGS: 210 16:22:42 -49.292240 1.181474 BFGS: 211 16:22:42 -49.313908 1.115397 BFGS: 212 16:22:42 -49.335144 1.055257 BFGS: 213 16:22:42 -49.355748 0.982514 BFGS: 214 16:22:42 -49.375467 0.937714 BFGS: 215 16:22:42 -49.393770 0.952033 BFGS: 216 16:22:42 -49.409565 0.963312 BFGS: 217 16:22:42 -49.421389 0.974266 BFGS: 218 16:22:42 -49.361353 8.853130 BFGS: 219 16:22:42 -49.430814 0.939637 BFGS: 220 16:22:42 -49.437355 0.942761 BFGS: 221 16:22:42 -49.479181 0.929124 BFGS: 222 16:22:42 -49.511264 0.920226 BFGS: 223 16:22:42 -49.533602 0.913393 BFGS: 224 16:22:42 -49.546495 0.903358 BFGS: 225 16:22:43 -49.551142 0.885503 BFGS: 226 16:22:43 -49.553422 0.871522 BFGS: 227 16:22:43 -49.567467 0.793974 BFGS: 228 16:22:43 -49.586622 0.812918 BFGS: 229 16:22:43 -49.611697 0.829283 BFGS: 230 16:22:43 -49.641630 0.835059 BFGS: 231 16:22:43 -49.675147 0.832372 BFGS: 232 16:22:43 -49.711170 0.822731 BFGS: 233 16:22:43 -49.748805 0.807169 BFGS: 234 16:22:43 -49.787281 0.786459 BFGS: 235 16:22:43 -49.825918 0.761247 BFGS: 236 16:22:43 -49.864112 0.732118 BFGS: 237 16:22:43 -49.901348 0.699614 BFGS: 238 16:22:43 -49.937201 0.664221 BFGS: 239 16:22:43 -49.971331 0.626362 BFGS: 240 16:22:43 -50.003478 0.586387 BFGS: 241 16:22:43 -50.033444 0.544578 BFGS: 242 16:22:43 -50.061079 0.501152 BFGS: 243 16:22:43 -50.086272 0.456286 BFGS: 244 16:22:43 -50.108933 0.410138 BFGS: 245 16:22:43 -50.128993 0.362914 BFGS: 246 16:22:43 -50.146391 0.314960 BFGS: 247 16:22:43 -50.161082 0.266846 BFGS: 248 16:22:43 -50.168887 1.385804 BFGS: 249 16:22:43 -50.168218 0.210507 BFGS: 250 16:22:43 -50.171549 0.191025 BFGS: 251 16:22:43 -50.180061 0.151284 BFGS: 252 16:22:43 -50.182176 0.131175 BFGS: 253 16:22:43 -50.080997 5.730786 BFGS: 254 16:22:43 -50.183856 0.120740 BFGS: 255 16:22:43 -50.184958 0.119926 BFGS: 256 16:22:43 -50.184689 2.304322 BFGS: 257 16:22:43 -50.193867 0.119864 BFGS: 258 16:22:43 -50.197573 0.355876 BFGS: 259 16:22:43 -50.075240 9.606863 BFGS: 260 16:22:43 -50.202319 0.286689 BFGS: 261 16:22:43 -50.204318 0.198685 BFGS: 262 16:22:43 -50.207345 0.173752 BFGS: 263 16:22:43 -50.207900 0.180951 BFGS: 264 16:22:43 -50.196218 4.175586 BFGS: 265 16:22:43 -50.208221 0.417207 BFGS: 266 16:22:43 -50.208320 0.327452 BFGS: 267 16:22:43 -50.209140 0.172857 BFGS: 268 16:22:43 -50.210485 0.258037 BFGS: 269 16:22:43 -50.212672 0.380414 BFGS: 270 16:22:43 -50.216509 0.226792 BFGS: 271 16:22:43 -50.218557 0.238941 BFGS: 272 16:22:43 -50.219934 0.244302 BFGS: 273 16:22:43 -50.220490 0.245547 BFGS: 274 16:22:43 -50.221066 0.245496 BFGS: 275 16:22:43 -50.221920 0.544796 BFGS: 276 16:22:43 -50.223149 0.457015 BFGS: 277 16:22:43 -50.226979 0.270682 BFGS: 278 16:22:43 -50.231252 0.263556 BFGS: 279 16:22:43 -50.236848 0.254207 BFGS: 280 16:22:43 -50.244401 0.392714 BFGS: 281 16:22:43 -50.252981 0.684688 BFGS: 282 16:22:43 -50.262150 0.906116 BFGS: 283 16:22:43 -50.269599 0.930096 BFGS: 284 16:22:43 -50.274603 0.658797 BFGS: 285 16:22:43 -50.276353 0.318839 BFGS: 286 16:22:43 -50.277539 0.206027 BFGS: 287 16:22:43 -50.277879 0.210602 BFGS: 288 16:22:43 -50.278655 0.220211 BFGS: 289 16:22:43 -50.280311 0.231280 BFGS: 290 16:22:43 -50.284414 0.240996 BFGS: 291 16:22:43 -50.290972 0.234509 BFGS: 292 16:22:43 -50.297457 0.214196 BFGS: 293 16:22:43 -50.303628 0.184982 BFGS: 294 16:22:43 -50.308995 0.149436 BFGS: 295 16:22:44 -50.313124 0.109250 BFGS: 296 16:22:44 -50.315666 0.065430 BFGS: 297 16:22:44 -50.316346 0.040785 BFGS: 298 16:22:44 -50.316364 0.043983 BFGS: 299 16:22:44 -50.316374 0.047139 BFGS: 300 16:22:44 -50.316379 0.047965 BFGS: 301 16:22:44 -50.316412 0.051361 BFGS: 302 16:22:44 -50.316476 0.055350 BFGS: 303 16:22:44 -50.316663 0.062469 BFGS: 304 16:22:44 -50.317125 0.073151 BFGS: 305 16:22:44 -50.318302 0.089388 BFGS: 306 16:22:44 -50.320289 0.103320 BFGS: 307 16:22:44 -50.322427 0.109571 BFGS: 308 16:22:45 -50.324697 0.110684 BFGS: 309 16:22:45 -50.327031 0.107793 BFGS: 310 16:22:45 -50.329354 0.101426 BFGS: 311 16:22:45 -50.329831 0.942479 BFGS: 312 16:22:45 -50.333624 0.075946 BFGS: 313 16:22:45 -50.335232 0.058456 BFGS: 314 16:22:45 -50.336692 0.025269 BFGS: 315 16:22:45 -50.337052 0.009917 BFGS: 316 16:22:45 -50.337056 0.008934 BFGS: 317 16:22:45 -50.337067 0.007960 BFGS: 318 16:22:45 -50.337087 0.008765 BFGS: 319 16:22:45 -50.336178 0.702005 BFGS: 320 16:22:45 -50.337099 0.008537 BFGS: 321 16:22:45 -50.337106 0.008077 BFGS: 322 16:22:45 -50.337131 0.011468 BFGS: 323 16:22:45 -50.337141 0.015862 BFGS: 324 16:22:45 -50.337142 0.077811 BFGS: 325 16:22:45 -50.337148 0.014737 BFGS: 326 16:22:45 -50.337154 0.028434 BFGS: 327 16:22:45 -50.337155 0.030970 BFGS: 328 16:22:45 -50.337175 0.049848 BFGS: 329 16:22:45 -50.337210 0.069934 BFGS: 330 16:22:45 -50.337305 0.094361 BFGS: 331 16:22:45 -50.337475 0.092577 BFGS: 332 16:22:45 -50.337683 0.054717 BFGS: 333 16:22:45 -50.337805 0.059511 BFGS: 334 16:22:45 -50.337834 0.020305 BFGS: 335 16:22:45 -50.337839 0.018161 BFGS: 336 16:22:45 -50.337840 0.000363 BFGS: 337 16:22:45 -50.337840 0.000048 BFGS: 338 16:22:45 -50.337840 0.000008 BFGS: 339 16:22:46 -50.337840 0.000003 BFGS: 340 16:22:46 -50.337840 0.000000 BFGS: 341 16:22:46 -50.337840 0.000000 BFGS: 342 16:22:46 -50.337840 0.000000 Minimization converged after 342 steps. Maximum force component: 2.0450013722347885e-09 eV/Angstrom Maximum stress component: 3.191727444056172e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.70020785e-01 1.31993470e-32 3.61383484e-01] [8.29979215e-01 1.05594776e-32 6.38616516e-01] [6.70020785e-01 5.00000000e-01 3.61383484e-01] [3.29979215e-01 5.00000000e-01 6.38616516e-01] [3.29979216e-01 1.93590422e-32 6.38616516e-01] [6.70020784e-01 1.14394341e-32 3.61383484e-01] [8.29979216e-01 5.00000000e-01 6.38616516e-01] [1.70020784e-01 5.00000000e-01 3.61383484e-01] [3.06682537e-01 7.50000000e-01 3.52274254e-01] [6.93317463e-01 7.50000000e-01 6.47725746e-01] [8.06682537e-01 2.50000000e-01 3.52274254e-01] [1.93317463e-01 2.50000000e-01 6.47725746e-01] [6.93317463e-01 2.50000000e-01 6.47725746e-01] [3.06682537e-01 2.50000000e-01 3.52274254e-01] [1.93317463e-01 7.50000000e-01 6.47725746e-01] [8.06682537e-01 7.50000000e-01 3.52274254e-01]] cellpar = Cell([[12.972216226101652, -4.6264305358956524e-17, -1.6020603649288279], [5.51444350862443e-18, 7.00372809579261, 1.306380679855066e-16], [-0.08960851739036628, 8.628936470755727e-17, 6.324406107611003]]) forces = [[ 1.27924165e-09 -7.70841095e-27 -3.89025135e-10] [-1.27924165e-09 7.70841095e-27 3.89025135e-10] [ 1.27924165e-09 -7.70841095e-27 -3.89025135e-10] [-1.27924165e-09 7.70841095e-27 3.89025135e-10] [-2.04500137e-09 -1.77712437e-26 -1.58810341e-09] [ 2.04500137e-09 1.77712437e-26 1.58810341e-09] [-2.04500137e-09 -1.77712437e-26 -1.58810341e-09] [ 2.04500137e-09 1.77712437e-26 1.58810341e-09] [-7.81012751e-10 8.45557439e-10 2.28483376e-10] [ 7.81012751e-10 8.45557439e-10 -2.28483376e-10] [-7.81012751e-10 8.45557439e-10 2.28483376e-10] [ 7.81012751e-10 8.45557439e-10 -2.28483376e-10] [ 7.81012751e-10 -8.45557439e-10 -2.28483376e-10] [-7.81012751e-10 -8.45557439e-10 2.28483376e-10] [ 7.81012751e-10 -8.45557439e-10 -2.28483376e-10] [-7.81012751e-10 -8.45557439e-10 2.28483376e-10]] stress = [ 3.19172744e-11 1.70538720e-11 9.52582824e-12 -3.90418200e-30 6.18630731e-12 -2.06032181e-29] energy per atom = -3.1461150135951965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_mP4_10_mn. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.