element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 09:36:26 -749.649533 11.190228 BFGS: 1 09:36:26 -774.788493 5.328994 BFGS: 2 09:36:27 -799.685331 4.393247 BFGS: 3 09:36:28 -819.769419 3.787541 BFGS: 4 09:36:28 -837.007511 3.203062 BFGS: 5 09:36:29 -854.221699 19.127870 BFGS: 6 09:36:31 -869.144233 27.325046 BFGS: 7 09:36:32 -894.924212 13.579386 BFGS: 8 09:36:34 -914.843708 7.945897 BFGS: 9 09:36:35 -927.062793 5.971715 BFGS: 10 09:36:36 -935.291646 4.091992 BFGS: 11 09:36:37 -940.472929 3.013805 BFGS: 12 09:36:38 -944.088272 2.467544 BFGS: 13 09:36:38 -946.792743 2.251434 BFGS: 14 09:36:39 -948.839555 2.161702 BFGS: 15 09:36:40 -950.360580 2.075443 BFGS: 16 09:36:41 -951.467110 1.989505 BFGS: 17 09:36:42 -952.303548 1.909916 BFGS: 18 09:36:43 -953.355504 1.852816 BFGS: 19 09:36:44 -952.398248 5.658435 BFGS: 20 09:36:45 -953.835787 1.804923 BFGS: 21 09:36:46 -954.274052 1.765718 BFGS: 22 09:36:47 -954.950881 1.709107 BFGS: 23 09:36:47 -955.567336 1.716109 BFGS: 24 09:36:48 -956.140154 1.942391 BFGS: 25 09:36:49 -956.675116 2.145960 BFGS: 26 09:36:50 -957.175483 2.336902 BFGS: 27 09:36:51 -957.644312 2.518737 BFGS: 28 09:36:52 -958.085386 2.691397 BFGS: 29 09:36:52 -958.503543 2.852509 BFGS: 30 09:36:53 -958.904567 2.998199 BFGS: 31 09:36:54 -959.285443 3.120474 BFGS: 32 09:36:54 -959.641146 3.212402 BFGS: 33 09:36:55 -959.980631 3.274590 BFGS: 34 09:36:56 -960.309543 3.309249 BFGS: 35 09:36:58 -960.630973 3.319570 BFGS: 36 09:36:58 -960.946259 3.309177 BFGS: 37 09:37:00 -961.255670 3.281733 BFGS: 38 09:37:00 -961.558924 3.240708 BFGS: 39 09:37:02 -961.855576 3.189234 BFGS: 40 09:37:03 -962.145296 3.130042 BFGS: 41 09:37:04 -962.428059 3.065443 BFGS: 42 09:37:06 -962.704254 2.997323 BFGS: 43 09:37:06 -962.974724 2.927168 BFGS: 44 09:37:07 -963.240719 2.856092 BFGS: 45 09:37:08 -963.503799 2.784893 BFGS: 46 09:37:09 -963.765699 2.714107 BFGS: 47 09:37:10 -964.028179 2.644070 BFGS: 48 09:37:11 -964.292876 2.574973 BFGS: 49 09:37:12 -964.561184 2.506911 BFGS: 50 09:37:13 -964.834130 2.439932 BFGS: 51 09:37:14 -965.112259 2.374062 BFGS: 52 09:37:15 -965.395472 2.309365 BFGS: 53 09:37:16 -965.682751 2.246023 BFGS: 54 09:37:17 -965.971532 2.184660 BFGS: 55 09:37:18 -966.257953 2.127481 BFGS: 56 09:37:19 -966.539073 2.073841 BFGS: 57 09:37:20 -966.812229 2.022641 BFGS: 58 09:37:21 -967.075157 1.972884 BFGS: 59 09:37:22 -967.326379 1.923775 BFGS: 60 09:37:23 -967.565518 1.874732 BFGS: 61 09:37:24 -967.793439 1.825362 BFGS: 62 09:37:24 -968.012049 1.775436 BFGS: 63 09:37:25 -968.223808 1.724858 BFGS: 64 09:37:26 -968.431182 1.673624 BFGS: 65 09:37:27 -968.636302 1.621787 BFGS: 66 09:37:29 -968.840887 1.569430 BFGS: 67 09:37:31 -969.046311 1.516636 BFGS: 68 09:37:32 -969.253682 1.463482 BFGS: 69 09:37:33 -969.463913 1.410041 BFGS: 70 09:37:34 -969.677767 1.356373 BFGS: 71 09:37:36 -969.895884 1.302530 BFGS: 72 09:37:37 -970.118812 1.259350 BFGS: 73 09:37:38 -970.347025 1.278334 BFGS: 74 09:37:39 -970.580939 1.295044 BFGS: 75 09:37:40 -970.820934 1.309549 BFGS: 76 09:37:42 -971.067359 1.321903 BFGS: 77 09:37:42 -971.320549 1.332148 BFGS: 78 09:37:43 -971.580830 1.340307 BFGS: 79 09:37:43 -971.848530 1.346391 BFGS: 80 09:37:44 -972.123984 1.350393 BFGS: 81 09:37:45 -972.407537 1.352292 BFGS: 82 09:37:46 -972.699549 1.352048 BFGS: 83 09:37:46 -973.000395 1.349607 BFGS: 84 09:37:47 -973.310470 1.344894 BFGS: 85 09:37:48 -973.630190 1.337817 BFGS: 86 09:37:49 -973.959989 1.328262 BFGS: 87 09:37:50 -974.300317 1.316091 BFGS: 88 09:37:51 -974.651641 1.301141 BFGS: 89 09:37:51 -975.014439 1.283215 BFGS: 90 09:37:52 -975.389189 1.262088 BFGS: 91 09:37:53 -975.776369 1.237495 BFGS: 92 09:37:54 -976.176432 1.209120 BFGS: 93 09:37:54 -976.589801 1.176601 BFGS: 94 09:37:55 -977.016837 1.139508 BFGS: 95 09:37:56 -977.457816 1.097344 BFGS: 96 09:37:57 -977.912889 1.049520 BFGS: 97 09:37:58 -978.382033 0.995348 BFGS: 98 09:37:59 -978.865001 0.934025 BFGS: 99 09:38:00 -979.361250 0.864604 BFGS: 100 09:38:01 -979.869880 0.785995 BFGS: 101 09:38:02 -980.389581 0.702316 BFGS: 102 09:38:03 -980.918663 0.716203 BFGS: 103 09:38:03 -981.455311 0.726897 BFGS: 104 09:38:05 -981.965521 0.729363 BFGS: 105 09:38:06 -982.556529 0.949841 BFGS: 106 09:38:07 -983.110040 0.608468 BFGS: 107 09:38:08 -983.524513 0.542203 BFGS: 108 09:38:08 -983.980989 0.602015 BFGS: 109 09:38:09 -984.412845 0.662699 BFGS: 110 09:38:10 -984.831736 0.716256 BFGS: 111 09:38:11 -985.252152 0.759579 BFGS: 112 09:38:12 -985.671393 0.943532 BFGS: 113 09:38:12 -986.067956 1.123316 BFGS: 114 09:38:12 -986.482487 1.243014 BFGS: 115 09:38:13 -986.977019 1.287675 BFGS: 116 09:38:13 -987.558573 1.427506 BFGS: 117 09:38:13 -988.172585 1.558079 BFGS: 118 09:38:14 -988.852461 1.605766 BFGS: 119 09:38:14 -989.516479 1.554929 BFGS: 120 09:38:14 -990.221711 1.355827 BFGS: 121 09:38:14 -990.568926 1.197326 BFGS: 122 09:38:14 -990.890515 0.880394 BFGS: 123 09:38:15 -991.034556 0.813818 BFGS: 124 09:38:15 -991.132531 0.784284 BFGS: 125 09:38:15 -991.169141 0.784564 BFGS: 126 09:38:15 -991.252016 0.790023 BFGS: 127 09:38:16 -991.321494 0.787497 BFGS: 128 09:38:17 -991.389780 0.771104 BFGS: 129 09:38:18 -991.460524 0.742782 BFGS: 130 09:38:19 -991.534242 0.706029 BFGS: 131 09:38:20 -991.610300 0.663836 BFGS: 132 09:38:21 -991.687731 0.618481 BFGS: 133 09:38:22 -991.765541 0.572988 BFGS: 134 09:38:22 -991.841154 0.567818 BFGS: 135 09:38:23 -991.913083 0.560108 BFGS: 136 09:38:24 -991.983372 0.590939 BFGS: 137 09:38:25 -992.053852 0.715363 BFGS: 138 09:38:26 -992.124008 0.805295 BFGS: 139 09:38:27 -992.193069 0.868681 BFGS: 140 09:38:28 -992.260948 0.912906 BFGS: 141 09:38:29 -992.327804 0.942922 BFGS: 142 09:38:30 -992.393812 0.962073 BFGS: 143 09:38:31 -992.459099 0.972673 BFGS: 144 09:38:32 -992.523747 0.976359 BFGS: 145 09:38:33 -992.587791 0.974311 BFGS: 146 09:38:33 -992.651235 0.967408 BFGS: 147 09:38:34 -992.713897 0.956346 BFGS: 148 09:38:36 -992.775265 0.941780 BFGS: 149 09:38:37 -992.835371 0.924172 BFGS: 150 09:38:37 -992.894223 0.903893 BFGS: 151 09:38:38 -992.951811 0.881247 BFGS: 152 09:38:39 -993.008108 0.856487 BFGS: 153 09:38:40 -993.063074 0.829825 BFGS: 154 09:38:41 -993.116664 0.801442 BFGS: 155 09:38:42 -993.168820 0.771487 BFGS: 156 09:38:43 -993.219481 0.740092 BFGS: 157 09:38:43 -993.268580 0.732173 BFGS: 158 09:38:44 -993.316043 0.736853 BFGS: 159 09:38:45 -993.361792 0.740984 BFGS: 160 09:38:46 -993.405747 0.744607 BFGS: 161 09:38:46 -993.447824 0.747755 BFGS: 162 09:38:48 -993.487936 0.750456 BFGS: 163 09:38:48 -993.526000 0.752733 BFGS: 164 09:38:49 -993.561931 0.754604 BFGS: 165 09:38:50 -993.595652 0.756079 BFGS: 166 09:38:50 -993.627092 0.757167 BFGS: 167 09:38:50 -993.656188 0.757870 BFGS: 168 09:38:51 -993.682891 0.758182 BFGS: 169 09:38:51 -993.707166 0.758094 BFGS: 170 09:38:51 -993.728994 0.757587 BFGS: 171 09:38:51 -993.748379 0.756633 BFGS: 172 09:38:52 -993.765349 0.755191 BFGS: 173 09:38:52 -993.779971 0.753201 BFGS: 174 09:38:52 -993.792355 0.750574 BFGS: 175 09:38:52 -993.802680 0.747170 BFGS: 176 09:38:52 -993.811218 0.742761 BFGS: 177 09:38:53 -993.818382 0.736925 BFGS: 178 09:38:53 -993.824849 0.728529 BFGS: 179 09:38:53 -993.831310 0.712679 BFGS: 180 09:38:53 -993.838836 0.675447 BFGS: 181 09:38:53 -993.847001 0.614370 BFGS: 182 09:38:54 -993.853899 0.547775 BFGS: 183 09:38:54 -993.857626 0.511006 BFGS: 184 09:38:54 -993.859588 0.499394 BFGS: 185 09:38:54 -993.861050 0.497985 BFGS: 186 09:38:55 -993.862304 0.502454 BFGS: 187 09:38:55 -993.863277 0.509518 BFGS: 188 09:38:55 -993.863902 0.515270 BFGS: 189 09:38:55 -993.864353 0.519386 BFGS: 190 09:38:55 -993.864736 0.522471 BFGS: 191 09:38:55 -993.865068 0.524521 BFGS: 192 09:38:56 -993.865286 0.524715 BFGS: 193 09:38:56 -993.865401 0.523390 BFGS: 194 09:38:56 -993.865463 0.521374 BFGS: 195 09:38:56 -993.865498 0.519121 BFGS: 196 09:38:56 -993.865523 0.516821 BFGS: 197 09:38:57 -993.865540 0.514869 BFGS: 198 09:38:57 -993.865551 0.513685 BFGS: 199 09:38:57 -993.865557 0.513180 BFGS: 200 09:38:58 -993.865562 0.513067 BFGS: 201 09:38:58 -993.865565 0.513160 BFGS: 202 09:38:58 -993.865568 0.513332 BFGS: 203 09:38:58 -993.865569 0.513463 BFGS: 204 09:38:58 -993.865570 0.513514 BFGS: 205 09:38:59 -993.865571 0.513504 BFGS: 206 09:39:00 -993.865571 0.513460 BFGS: 207 09:39:02 -993.865572 0.513399 BFGS: 208 09:39:02 -993.865572 0.513345 BFGS: 209 09:39:03 -993.865572 0.513309 BFGS: 210 09:39:04 -993.865572 0.513283 BFGS: 211 09:39:04 -993.865572 0.513261 BFGS: 212 09:39:05 -993.865572 0.513241 BFGS: 213 09:39:06 -993.865572 0.513224 BFGS: 214 09:39:07 -993.865572 0.513211 BFGS: 215 09:39:07 -993.865572 0.513202 BFGS: 216 09:39:08 -993.865572 0.513196 BFGS: 217 09:39:09 -993.865572 0.513193 BFGS: 218 09:39:10 -993.865572 0.513190 BFGS: 219 09:39:10 -993.865572 0.513190 BFGS: 220 09:39:11 -993.865572 0.513188 BFGS: 221 09:39:12 -993.865572 0.513186 BFGS: 222 09:39:12 -993.865572 0.513181 BFGS: 223 09:39:13 -993.865572 0.513175 BFGS: 224 09:39:14 -993.865572 0.513163 BFGS: 225 09:39:14 -993.865572 0.513145 BFGS: 226 09:39:14 -993.865572 0.513114 BFGS: 227 09:39:15 -993.865572 0.513065 BFGS: 228 09:39:16 -993.865573 0.512985 BFGS: 229 09:39:17 -993.865573 0.512855 BFGS: 230 09:39:18 -993.865575 0.512643 BFGS: 231 09:39:18 -993.865581 0.512299 BFGS: 232 09:39:19 -993.865594 0.511739 BFGS: 233 09:39:20 -993.865630 0.510829 BFGS: 234 09:39:21 -993.865722 0.509347 BFGS: 235 09:39:21 -993.865966 0.506927 BFGS: 236 09:39:22 -993.866603 0.502967 BFGS: 237 09:39:23 -993.868270 0.496456 BFGS: 238 09:39:23 -993.872623 0.502886 BFGS: 239 09:39:24 -993.883937 0.532287 BFGS: 240 09:39:25 -993.906687 0.567281 BFGS: 241 09:39:26 -993.934087 0.590104 BFGS: 242 09:39:26 -993.965625 0.604307 BFGS: 243 09:39:27 -994.000271 0.612397 BFGS: 244 09:39:28 -994.037207 0.615921 BFGS: 245 09:39:29 -994.075822 0.615866 BFGS: 246 09:39:29 -994.115647 0.612907 BFGS: 247 09:39:30 -994.156299 0.607534 BFGS: 248 09:39:31 -994.197454 0.600127 BFGS: 249 09:39:32 -994.238830 0.590991 BFGS: 250 09:39:32 -994.280180 0.580381 BFGS: 251 09:39:33 -994.321283 0.568512 BFGS: 252 09:39:34 -994.361943 0.555569 BFGS: 253 09:39:35 -994.401966 0.541715 BFGS: 254 09:39:36 -994.441180 0.527074 BFGS: 255 09:39:37 -994.479446 0.511737 BFGS: 256 09:39:38 -994.516665 0.495776 BFGS: 257 09:39:38 -994.552767 0.479250 BFGS: 258 09:39:39 -994.587691 0.462215 BFGS: 259 09:39:40 -994.621382 0.444718 BFGS: 260 09:39:41 -994.653790 0.426802 BFGS: 261 09:39:42 -994.684865 0.408507 BFGS: 262 09:39:43 -994.714564 0.389864 BFGS: 263 09:39:44 -994.742844 0.370903 BFGS: 264 09:39:45 -994.769669 0.351649 BFGS: 265 09:39:46 -994.795007 0.332123 BFGS: 266 09:39:47 -994.818825 0.312345 BFGS: 267 09:39:48 -994.841097 0.292329 BFGS: 268 09:39:49 -994.861798 0.272088 BFGS: 269 09:39:49 -994.880903 0.251633 BFGS: 270 09:39:50 -994.898390 0.234021 BFGS: 271 09:39:51 -994.914240 0.237702 BFGS: 272 09:39:52 -994.928432 0.241396 BFGS: 273 09:39:53 -994.940949 0.245101 BFGS: 274 09:39:54 -994.951775 0.248819 BFGS: 275 09:39:55 -994.960893 0.252546 BFGS: 276 09:39:56 -994.968290 0.256288 BFGS: 277 09:39:56 -994.973959 0.260022 BFGS: 278 09:39:57 -994.977897 0.263813 BFGS: 279 09:39:58 -994.980128 0.267415 BFGS: 280 09:39:58 -994.980778 0.270710 BFGS: 281 09:39:59 -994.980909 0.269271 BFGS: 282 09:40:00 -994.981086 0.270461 BFGS: 283 09:40:00 -994.981358 0.270831 BFGS: 284 09:40:01 -994.982612 0.271272 BFGS: 285 09:40:01 -994.984826 0.270950 BFGS: 286 09:40:02 -994.990139 0.269111 BFGS: 287 09:40:03 -994.996242 0.266865 BFGS: 288 09:40:03 -995.003375 0.264508 BFGS: 289 09:40:05 -995.011525 0.262065 BFGS: 290 09:40:05 -995.020569 0.259547 BFGS: 291 09:40:06 -995.030380 0.256965 BFGS: 292 09:40:07 -995.040844 0.254325 BFGS: 293 09:40:08 -995.051868 0.251634 BFGS: 294 09:40:08 -995.063374 0.248898 BFGS: 295 09:40:09 -995.075296 0.246123 BFGS: 296 09:40:10 -995.087578 0.243312 BFGS: 297 09:40:10 -995.100172 0.240469 BFGS: 298 09:40:11 -995.113035 0.240936 BFGS: 299 09:40:12 -995.126130 0.243031 BFGS: 300 09:40:12 -995.139422 0.244620 BFGS: 301 09:40:13 -995.152879 0.245746 BFGS: 302 09:40:14 -995.166472 0.246446 BFGS: 303 09:40:14 -995.180174 0.246756 BFGS: 304 09:40:15 -995.193958 0.246704 BFGS: 305 09:40:16 -995.207801 0.246321 BFGS: 306 09:40:16 -995.221680 0.245629 BFGS: 307 09:40:17 -995.235574 0.244654 BFGS: 308 09:40:18 -995.249461 0.243417 BFGS: 309 09:40:19 -995.263323 0.241937 BFGS: 310 09:40:19 -995.277142 0.240233 BFGS: 311 09:40:20 -995.290902 0.238322 BFGS: 312 09:40:21 -995.304585 0.236220 BFGS: 313 09:40:21 -995.318178 0.233943 BFGS: 314 09:40:22 -995.331667 0.231502 BFGS: 315 09:40:23 -995.345039 0.228912 BFGS: 316 09:40:24 -995.358282 0.226184 BFGS: 317 09:40:25 -995.371385 0.223329 BFGS: 318 09:40:25 -995.384338 0.220357 BFGS: 319 09:40:26 -995.397132 0.217277 BFGS: 320 09:40:27 -995.409758 0.214098 BFGS: 321 09:40:27 -995.422208 0.210829 BFGS: 322 09:40:28 -995.434475 0.207475 BFGS: 323 09:40:29 -995.446552 0.204045 BFGS: 324 09:40:30 -995.458434 0.200544 BFGS: 325 09:40:31 -995.470114 0.196979 BFGS: 326 09:40:32 -995.481588 0.193354 BFGS: 327 09:40:32 -995.492851 0.189674 BFGS: 328 09:40:32 -995.503900 0.185944 BFGS: 329 09:40:32 -995.514730 0.182168 BFGS: 330 09:40:33 -995.525338 0.178349 BFGS: 331 09:40:33 -995.535720 0.174492 BFGS: 332 09:40:33 -995.545875 0.170599 BFGS: 333 09:40:33 -995.555800 0.166674 BFGS: 334 09:40:34 -995.565492 0.162718 BFGS: 335 09:40:34 -995.574949 0.158735 BFGS: 336 09:40:35 -995.584170 0.154727 BFGS: 337 09:40:36 -995.593153 0.150695 BFGS: 338 09:40:36 -995.601896 0.146642 BFGS: 339 09:40:37 -995.610399 0.142569 BFGS: 340 09:40:38 -995.618659 0.138479 BFGS: 341 09:40:38 -995.626677 0.134372 BFGS: 342 09:40:39 -995.634451 0.130250 BFGS: 343 09:40:39 -995.641980 0.126114 BFGS: 344 09:40:39 -995.649264 0.121966 BFGS: 345 09:40:40 -995.656302 0.117806 BFGS: 346 09:40:40 -995.663093 0.113635 BFGS: 347 09:40:41 -995.669637 0.109455 BFGS: 348 09:40:41 -995.675934 0.105266 BFGS: 349 09:40:42 -995.681983 0.101069 BFGS: 350 09:40:42 -995.687784 0.096864 BFGS: 351 09:40:43 -995.693337 0.092653 BFGS: 352 09:40:43 -995.698641 0.088435 BFGS: 353 09:40:44 -995.703697 0.084213 BFGS: 354 09:40:45 -995.708504 0.079985 BFGS: 355 09:40:45 -995.713063 0.075753 BFGS: 356 09:40:46 -995.717372 0.071517 BFGS: 357 09:40:46 -995.721433 0.067277 BFGS: 358 09:40:47 -995.725244 0.063034 BFGS: 359 09:40:48 -995.728807 0.058789 BFGS: 360 09:40:49 -995.732121 0.054541 BFGS: 361 09:40:50 -995.735186 0.050291 BFGS: 362 09:40:50 -995.738003 0.046040 BFGS: 363 09:40:51 -995.740571 0.041787 BFGS: 364 09:40:51 -995.742891 0.037534 BFGS: 365 09:40:51 -995.744962 0.033281 BFGS: 366 09:40:52 -995.746785 0.029028 BFGS: 367 09:40:52 -995.748361 0.024776 BFGS: 368 09:40:53 -995.749688 0.020525 BFGS: 369 09:40:53 -995.750769 0.016277 BFGS: 370 09:40:54 -995.751602 0.012032 BFGS: 371 09:40:55 -995.752188 0.007794 BFGS: 372 09:40:55 -995.752528 0.003565 BFGS: 373 09:40:56 -995.752623 0.000165 BFGS: 374 09:40:57 -995.752623 0.000149 BFGS: 375 09:40:58 -995.752623 0.000057 BFGS: 376 09:40:58 -995.752623 0.000024 BFGS: 377 09:40:59 -995.752623 0.000005 BFGS: 378 09:41:00 -995.752623 0.000001 BFGS: 379 09:41:00 -995.752623 0.000000 BFGS: 380 09:41:01 -995.752623 0.000000 BFGS: 381 09:41:02 -995.752623 0.000000 BFGS: 382 09:41:02 -995.752623 0.000000 BFGS: 383 09:41:03 -995.752623 0.000000 BFGS: 384 09:41:04 -995.752623 0.000000 Minimization converged after 384 steps. Maximum force component: 5.4087900295671854e-09 eV/Angstrom Maximum stress component: 1.2097233396022677e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.07456462 0.92543538 0.13850289] [0.07456462 0.14912923 0.13850289] [0.85087077 0.92543538 0.13850289] [0.92543538 0.07456462 0.86149711] [0.14912923 0.07456462 0.86149711] [0.92543538 0.85087077 0.86149711] [0.74123128 0.25876872 0.47183622] [0.74123128 0.48246257 0.47183622] [0.51753743 0.25876872 0.47183622] [0.59210205 0.40789795 0.19483044] [0.8157959 0.40789795 0.19483044] [0.59210205 0.1842041 0.19483044] [0.40789795 0.59210205 0.80516956] [0.40789795 0.8157959 0.80516956] [0.1842041 0.59210205 0.80516956] [0.25876872 0.74123128 0.52816378] [0.48246257 0.74123128 0.52816378] [0.25876872 0.51753743 0.52816378] [0.11064581 0.88935419 0.08346171] [0.11064581 0.22129162 0.08346171] [0.77870838 0.88935419 0.08346171] [0.88935419 0.11064581 0.91653829] [0.22129162 0.11064581 0.91653829] [0.88935419 0.77870838 0.91653829] [0.77731248 0.22268752 0.41679505] [0.77731248 0.55462495 0.41679505] [0.44537505 0.22268752 0.41679505] [0.55602086 0.44397914 0.24987162] [0.88795829 0.44397914 0.24987162] [0.55602086 0.11204171 0.24987162] [0.44397914 0.55602086 0.75012838] [0.44397914 0.88795829 0.75012838] [0.11204171 0.55602086 0.75012838] [0.22268752 0.77731248 0.58320495] [0.55462495 0.77731248 0.58320495] [0.22268752 0.44537505 0.58320495] [0.68904747 0.12120662 0.15722747] [0.87879338 0.56784085 0.15722747] [0.43215915 0.31095253 0.15722747] [0.12120662 0.68904747 0.84277253] [0.56784085 0.87879338 0.84277253] [0.31095253 0.43215915 0.84277253] [0.35571413 0.45453995 0.4905608 ] [0.54546005 0.90117418 0.4905608 ] [0.09882582 0.64428587 0.4905608 ] [0.78787328 0.0223808 0.17610586] [0.23450752 0.21212672 0.17610586] [0.9776192 0.76549248 0.17610586] [0.0223808 0.78787328 0.82389414] [0.21212672 0.23450752 0.82389414] [0.76549248 0.9776192 0.82389414] [0.45453995 0.35571413 0.5094392 ] [0.90117418 0.54546005 0.5094392 ] [0.64428587 0.09882582 0.5094392 ] [0.31095253 0.87879338 0.84277253] [0.12120662 0.43215915 0.84277253] [0.56784085 0.68904747 0.84277253] [0.87879338 0.31095253 0.15722747] [0.43215915 0.12120662 0.15722747] [0.68904747 0.56784085 0.15722747] [0.9776192 0.21212672 0.17610586] [0.78787328 0.76549248 0.17610586] [0.23450752 0.0223808 0.17610586] [0.54546005 0.64428587 0.4905608 ] [0.09882582 0.45453995 0.4905608 ] [0.35571413 0.90117418 0.4905608 ] [0.64428587 0.54546005 0.5094392 ] [0.45453995 0.09882582 0.5094392 ] [0.90117418 0.35571413 0.5094392 ] [0.21212672 0.9776192 0.82389414] [0.76549248 0.78787328 0.82389414] [0.0223808 0.23450752 0.82389414] [0.6632213 0.14328799 0.09834836] [0.85671201 0.51993331 0.09834836] [0.48006669 0.3367787 0.09834836] [0.14328799 0.6632213 0.90165164] [0.51993331 0.85671201 0.90165164] [0.3367787 0.48006669 0.90165164] [0.32988797 0.47662133 0.43168169] [0.52337867 0.85326664 0.43168169] [0.14673336 0.67011203 0.43168169] [0.80995466 0.99655464 0.23498498] [0.18659998 0.19004534 0.23498498] [0.00344536 0.81340002 0.23498498] [0.99655464 0.80995466 0.76501502] [0.19004534 0.18659998 0.76501502] [0.81340002 0.00344536 0.76501502] [0.47662133 0.32988797 0.56831831] [0.85326664 0.52337867 0.56831831] [0.67011203 0.14673336 0.56831831] [0.3367787 0.85671201 0.90165164] [0.14328799 0.48006669 0.90165164] [0.51993331 0.6632213 0.90165164] [0.85671201 0.3367787 0.09834836] [0.48006669 0.14328799 0.09834836] [0.6632213 0.51993331 0.09834836] [0.00344536 0.19004534 0.23498498] [0.80995466 0.81340002 0.23498498] [0.18659998 0.99655464 0.23498498] [0.52337867 0.67011203 0.43168169] [0.14673336 0.47662133 0.43168169] [0.32988797 0.85326664 0.43168169] [0.67011203 0.52337867 0.56831831] [0.47662133 0.14673336 0.56831831] [0.85326664 0.32988797 0.56831831] [0.19004534 0.00344536 0.76501502] [0.81340002 0.80995466 0.76501502] [0.99655464 0.18659998 0.76501502] [0.63362985 0.67501328 0.07524077] [0.32498672 0.95861657 0.07524077] [0.04138343 0.36637015 0.07524077] [0.67501328 0.63362985 0.92475923] [0.95861657 0.32498672 0.92475923] [0.36637015 0.04138343 0.92475923] [0.30029652 0.00834662 0.4085741 ] [0.99165338 0.2919499 0.4085741 ] [0.7080501 0.69970348 0.4085741 ] [0.34167995 0.96696319 0.25809257] [0.62528324 0.65832005 0.25809257] [0.03303681 0.37471676 0.25809257] [0.96696319 0.34167995 0.74190743] [0.65832005 0.62528324 0.74190743] [0.37471676 0.03303681 0.74190743] [0.00834662 0.30029652 0.5914259 ] [0.2919499 0.99165338 0.5914259 ] [0.69970348 0.7080501 0.5914259 ] [0.36637015 0.32498672 0.92475923] [0.67501328 0.04138343 0.92475923] [0.95861657 0.63362985 0.92475923] [0.32498672 0.36637015 0.07524077] [0.04138343 0.67501328 0.07524077] [0.63362985 0.95861657 0.07524077] [0.03303681 0.65832005 0.25809257] [0.34167995 0.37471676 0.25809257] [0.62528324 0.96696319 0.25809257] [0.99165338 0.69970348 0.4085741 ] [0.7080501 0.00834662 0.4085741 ] [0.30029652 0.2919499 0.4085741 ] [0.69970348 0.99165338 0.5914259 ] [0.00834662 0.7080501 0.5914259 ] [0.2919499 0.30029652 0.5914259 ] [0.65832005 0.03303681 0.74190743] [0.37471676 0.34167995 0.74190743] [0.96696319 0.62528324 0.74190743] [0.55093421 0.90420845 0.01944915] [0.09579155 0.64672576 0.01944915] [0.35327424 0.44906579 0.01944915] [0.90420845 0.55093421 0.98055085] [0.64672576 0.09579155 0.98055085] [0.44906579 0.35327424 0.98055085] [0.21760088 0.23754179 0.35278249] [0.76245821 0.98005909 0.35278249] [0.01994091 0.78239912 0.35278249] [0.57087512 0.88426755 0.31388418] [0.31339242 0.42912488 0.31388418] [0.11573245 0.68660758 0.31388418] [0.88426755 0.57087512 0.68611582] [0.42912488 0.31339242 0.68611582] [0.68660758 0.11573245 0.68611582] [0.23754179 0.21760088 0.64721751] [0.98005909 0.76245821 0.64721751] [0.78239912 0.01994091 0.64721751] [0.44906579 0.09579155 0.98055085] [0.90420845 0.35327424 0.98055085] [0.64672576 0.55093421 0.98055085] [0.09579155 0.44906579 0.01944915] [0.35327424 0.90420845 0.01944915] [0.55093421 0.64672576 0.01944915] [0.11573245 0.42912488 0.31388418] [0.57087512 0.68660758 0.31388418] [0.31339242 0.88426755 0.31388418] [0.76245821 0.78239912 0.35278249] [0.01994091 0.23754179 0.35278249] [0.21760088 0.98005909 0.35278249] [0.78239912 0.76245821 0.64721751] [0.23754179 0.01994091 0.64721751] [0.98005909 0.21760088 0.64721751] [0.42912488 0.11573245 0.68611582] [0.68660758 0.57087512 0.68611582] [0.88426755 0.31339242 0.68611582]] cellpar = Cell([[8.676463644778066, 2.0879645332805787e-17, -1.705882605592416e-36], [-4.338231822389033, 7.51403793139, -2.679904753526831e-36], [8.537314980462386e-37, -9.873017368154691e-36, 26.953878366925522]]) forces = [[ 3.37199383e-09 -1.94682155e-09 4.38347368e-09] [-1.43375711e-24 3.89364309e-09 4.38347368e-09] [-3.37199383e-09 -1.94682155e-09 4.38347368e-09] [-3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 1.58013836e-25 -3.89364309e-09 -4.38347368e-09] [ 3.37199383e-09 -1.94682155e-09 4.38347368e-09] [-1.58013836e-25 3.89364309e-09 4.38347368e-09] [-3.37199383e-09 -1.94682155e-09 4.38347368e-09] [-3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 9.50222098e-25 -3.89364309e-09 -4.38347368e-09] [ 3.37199383e-09 -1.94682155e-09 4.38347368e-09] [ 3.25521171e-25 3.89364309e-09 4.38347368e-09] [-3.37199383e-09 -1.94682155e-09 4.38347368e-09] [-3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 1.23041486e-25 -3.89364309e-09 -4.38347368e-09] [-2.32941353e-09 1.34488753e-09 -2.80911809e-09] [ 6.44575504e-25 -2.68977506e-09 -2.80911809e-09] [ 2.32941353e-09 1.34488753e-09 -2.80911809e-09] [ 2.32941353e-09 -1.34488753e-09 2.80911809e-09] [-2.32941353e-09 -1.34488753e-09 2.80911809e-09] [ 2.82684812e-26 2.68977506e-09 2.80911809e-09] [-2.32941353e-09 1.34488753e-09 -2.80911809e-09] [-2.35063634e-25 -2.68977506e-09 -2.80911809e-09] [ 2.32941353e-09 1.34488753e-09 -2.80911809e-09] [ 2.32941353e-09 -1.34488753e-09 2.80911809e-09] [-2.32941353e-09 -1.34488753e-09 2.80911809e-09] [-2.13499023e-25 2.68977506e-09 2.80911809e-09] [-2.32941353e-09 1.34488753e-09 -2.80911809e-09] [ 4.20294176e-25 -2.68977506e-09 -2.80911809e-09] [ 2.32941353e-09 1.34488753e-09 -2.80911809e-09] [ 2.32941353e-09 -1.34488753e-09 2.80911809e-09] [-2.32941353e-09 -1.34488753e-09 2.80911809e-09] [-6.70386954e-27 2.68977506e-09 2.80911809e-09] [ 1.96887126e-09 4.85623906e-09 2.88448110e-09] [-5.19006202e-09 -7.23027000e-10 2.88448110e-09] [ 3.22119076e-09 -4.13321206e-09 2.88448110e-09] [ 3.22119076e-09 4.13321206e-09 -2.88448110e-09] [ 1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [-5.19006202e-09 7.23027000e-10 -2.88448110e-09] [ 1.96887126e-09 4.85623906e-09 2.88448110e-09] [-5.19006202e-09 -7.23027000e-10 2.88448110e-09] [ 3.22119076e-09 -4.13321206e-09 2.88448110e-09] [ 3.22119076e-09 4.13321206e-09 -2.88448110e-09] [ 1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [-5.19006202e-09 7.23027000e-10 -2.88448110e-09] [ 1.96887126e-09 4.85623906e-09 2.88448110e-09] [-5.19006202e-09 -7.23027000e-10 2.88448110e-09] [ 3.22119076e-09 -4.13321206e-09 2.88448110e-09] [ 3.22119076e-09 4.13321206e-09 -2.88448110e-09] [ 1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [-5.19006202e-09 7.23027000e-10 -2.88448110e-09] [-1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [ 5.19006202e-09 7.23027000e-10 -2.88448110e-09] [-3.22119076e-09 4.13321206e-09 -2.88448110e-09] [-3.22119076e-09 -4.13321206e-09 2.88448110e-09] [-1.96887126e-09 4.85623906e-09 2.88448110e-09] [ 5.19006202e-09 -7.23027000e-10 2.88448110e-09] [-1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [ 5.19006202e-09 7.23027000e-10 -2.88448110e-09] [-3.22119076e-09 4.13321206e-09 -2.88448110e-09] [-3.22119076e-09 -4.13321206e-09 2.88448110e-09] [-1.96887126e-09 4.85623906e-09 2.88448110e-09] [ 5.19006202e-09 -7.23027000e-10 2.88448110e-09] [-1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [ 5.19006202e-09 7.23027000e-10 -2.88448110e-09] [-3.22119076e-09 4.13321206e-09 -2.88448110e-09] [-3.22119076e-09 -4.13321206e-09 2.88448110e-09] [-1.96887126e-09 4.85623906e-09 2.88448110e-09] [ 5.19006202e-09 -7.23027000e-10 2.88448110e-09] [ 7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [ 5.19294854e-10 1.18850658e-09 -3.88601639e-10] [-1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 7.69629463e-10 1.04397582e-09 3.88601639e-10] [ 5.19294854e-10 -1.18850658e-09 3.88601639e-10] [ 7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [ 5.19294854e-10 1.18850658e-09 -3.88601639e-10] [-1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 7.69629463e-10 1.04397582e-09 3.88601639e-10] [ 5.19294854e-10 -1.18850658e-09 3.88601639e-10] [ 7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [ 5.19294854e-10 1.18850658e-09 -3.88601639e-10] [-1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 7.69629463e-10 1.04397582e-09 3.88601639e-10] [ 5.19294854e-10 -1.18850658e-09 3.88601639e-10] [-7.69629463e-10 1.04397582e-09 3.88601639e-10] [-5.19294854e-10 -1.18850658e-09 3.88601639e-10] [ 1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [-5.19294854e-10 1.18850658e-09 -3.88601639e-10] [-7.69629463e-10 1.04397582e-09 3.88601639e-10] [-5.19294854e-10 -1.18850658e-09 3.88601639e-10] [ 1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [-5.19294854e-10 1.18850658e-09 -3.88601639e-10] [-7.69629463e-10 1.04397582e-09 3.88601639e-10] [-5.19294854e-10 -1.18850658e-09 3.88601639e-10] [ 1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [-5.19294854e-10 1.18850658e-09 -3.88601639e-10] [ 5.40879003e-09 1.38395891e-09 -4.30769768e-09] [-3.90293859e-09 3.99217011e-09 -4.30769768e-09] [-1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 5.40879003e-09 -1.38395891e-09 4.30769768e-09] [-3.90293859e-09 -3.99217011e-09 4.30769768e-09] [ 5.40879003e-09 1.38395891e-09 -4.30769768e-09] [-3.90293859e-09 3.99217011e-09 -4.30769768e-09] [-1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 5.40879003e-09 -1.38395891e-09 4.30769768e-09] [-3.90293859e-09 -3.99217011e-09 4.30769768e-09] [ 5.40879003e-09 1.38395891e-09 -4.30769768e-09] [-3.90293859e-09 3.99217011e-09 -4.30769768e-09] [-1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 5.40879003e-09 -1.38395891e-09 4.30769768e-09] [-3.90293859e-09 -3.99217011e-09 4.30769768e-09] [-5.40879003e-09 -1.38395891e-09 4.30769768e-09] [ 3.90293859e-09 -3.99217011e-09 4.30769768e-09] [ 1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-5.40879003e-09 1.38395891e-09 -4.30769768e-09] [ 3.90293859e-09 3.99217011e-09 -4.30769768e-09] [-5.40879003e-09 -1.38395891e-09 4.30769768e-09] [ 3.90293859e-09 -3.99217011e-09 4.30769768e-09] [ 1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-5.40879003e-09 1.38395891e-09 -4.30769768e-09] [ 3.90293859e-09 3.99217011e-09 -4.30769768e-09] [-5.40879003e-09 -1.38395891e-09 4.30769768e-09] [ 3.90293859e-09 -3.99217011e-09 4.30769768e-09] [ 1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-5.40879003e-09 1.38395891e-09 -4.30769768e-09] [ 3.90293859e-09 3.99217011e-09 -4.30769768e-09] [ 2.62310054e-09 -7.93343462e-10 3.15844590e-09] [-6.24494678e-10 2.66834344e-09 3.15844590e-09] [-1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 2.62310054e-09 7.93343462e-10 -3.15844590e-09] [-6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [ 2.62310054e-09 -7.93343462e-10 3.15844590e-09] [-6.24494678e-10 2.66834344e-09 3.15844590e-09] [-1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 2.62310054e-09 7.93343462e-10 -3.15844590e-09] [-6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [ 2.62310054e-09 -7.93343462e-10 3.15844590e-09] [-6.24494678e-10 2.66834344e-09 3.15844590e-09] [-1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 2.62310054e-09 7.93343462e-10 -3.15844590e-09] [-6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [-2.62310054e-09 7.93343462e-10 -3.15844590e-09] [ 6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [ 1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-2.62310054e-09 -7.93343462e-10 3.15844590e-09] [ 6.24494678e-10 2.66834344e-09 3.15844590e-09] [-2.62310054e-09 7.93343462e-10 -3.15844590e-09] [ 6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [ 1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-2.62310054e-09 -7.93343462e-10 3.15844590e-09] [ 6.24494678e-10 2.66834344e-09 3.15844590e-09] [-2.62310054e-09 7.93343462e-10 -3.15844590e-09] [ 6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [ 1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-2.62310054e-09 -7.93343462e-10 3.15844590e-09] [ 6.24494678e-10 2.66834344e-09 3.15844590e-09]] stress = [-2.81728260e-11 -2.81728260e-11 1.20972334e-10 1.38488355e-32 2.39868866e-32 7.80205816e-27] energy per atom = -5.53195901875543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0