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_002 ==== 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 16:11:34 -749.649533 11.190228 BFGS: 1 16:11:35 -774.788493 5.328994 BFGS: 2 16:11:36 -799.685331 4.393247 BFGS: 3 16:11:38 -819.769419 3.787541 BFGS: 4 16:11:39 -837.007511 3.203062 BFGS: 5 16:11:40 -854.221699 19.127870 BFGS: 6 16:11:42 -869.144233 27.325046 BFGS: 7 16:11:43 -894.924212 13.579386 BFGS: 8 16:11:45 -914.843708 7.945897 BFGS: 9 16:11:47 -927.062793 5.971715 BFGS: 10 16:11:49 -935.291646 4.091992 BFGS: 11 16:11:51 -940.472929 3.013805 BFGS: 12 16:11:53 -944.088272 2.467544 BFGS: 13 16:11:55 -946.792743 2.251434 BFGS: 14 16:11:57 -948.839555 2.161702 BFGS: 15 16:11:58 -950.360580 2.075443 BFGS: 16 16:12:01 -951.467110 1.989505 BFGS: 17 16:12:03 -952.303548 1.909916 BFGS: 18 16:12:06 -953.355504 1.852816 BFGS: 19 16:12:08 -952.398248 5.658435 BFGS: 20 16:12:11 -953.835787 1.804923 BFGS: 21 16:12:14 -954.274052 1.765718 BFGS: 22 16:12:16 -954.950881 1.709107 BFGS: 23 16:12:18 -955.567336 1.716109 BFGS: 24 16:12:21 -956.140154 1.942391 BFGS: 25 16:12:22 -956.675116 2.145960 BFGS: 26 16:12:25 -957.175483 2.336902 BFGS: 27 16:12:28 -957.644312 2.518737 BFGS: 28 16:12:29 -958.085386 2.691397 BFGS: 29 16:12:31 -958.503543 2.852509 BFGS: 30 16:12:32 -958.904567 2.998199 BFGS: 31 16:12:34 -959.285443 3.120474 BFGS: 32 16:12:36 -959.641146 3.212402 BFGS: 33 16:12:39 -959.980631 3.274590 BFGS: 34 16:12:40 -960.309543 3.309249 BFGS: 35 16:12:42 -960.630973 3.319570 BFGS: 36 16:12:44 -960.946259 3.309177 BFGS: 37 16:12:47 -961.255670 3.281733 BFGS: 38 16:12:49 -961.558924 3.240708 BFGS: 39 16:12:51 -961.855576 3.189234 BFGS: 40 16:12:53 -962.145296 3.130042 BFGS: 41 16:12:55 -962.428059 3.065443 BFGS: 42 16:12:57 -962.704254 2.997323 BFGS: 43 16:13:00 -962.974724 2.927168 BFGS: 44 16:13:01 -963.240719 2.856092 BFGS: 45 16:13:04 -963.503799 2.784893 BFGS: 46 16:13:06 -963.765699 2.714107 BFGS: 47 16:13:08 -964.028179 2.644070 BFGS: 48 16:13:10 -964.292876 2.574973 BFGS: 49 16:13:12 -964.561184 2.506911 BFGS: 50 16:13:14 -964.834130 2.439932 BFGS: 51 16:13:15 -965.112259 2.374062 BFGS: 52 16:13:17 -965.395472 2.309365 BFGS: 53 16:13:19 -965.682751 2.246023 BFGS: 54 16:13:21 -965.971532 2.184660 BFGS: 55 16:13:24 -966.257953 2.127481 BFGS: 56 16:13:26 -966.539073 2.073841 BFGS: 57 16:13:28 -966.812229 2.022641 BFGS: 58 16:13:30 -967.075157 1.972884 BFGS: 59 16:13:32 -967.326379 1.923775 BFGS: 60 16:13:35 -967.565518 1.874732 BFGS: 61 16:13:37 -967.793439 1.825362 BFGS: 62 16:13:39 -968.012049 1.775436 BFGS: 63 16:13:41 -968.223808 1.724858 BFGS: 64 16:13:43 -968.431182 1.673624 BFGS: 65 16:13:44 -968.636302 1.621787 BFGS: 66 16:13:46 -968.840887 1.569430 BFGS: 67 16:13:47 -969.046311 1.516636 BFGS: 68 16:13:48 -969.253682 1.463482 BFGS: 69 16:13:50 -969.463913 1.410041 BFGS: 70 16:13:51 -969.677767 1.356373 BFGS: 71 16:13:52 -969.895884 1.302530 BFGS: 72 16:13:52 -970.118812 1.259350 BFGS: 73 16:13:53 -970.347025 1.278334 BFGS: 74 16:13:53 -970.580939 1.295044 BFGS: 75 16:13:54 -970.820934 1.309549 BFGS: 76 16:13:55 -971.067359 1.321903 BFGS: 77 16:13:56 -971.320549 1.332148 BFGS: 78 16:13:57 -971.580830 1.340307 BFGS: 79 16:13:58 -971.848530 1.346391 BFGS: 80 16:13:58 -972.123984 1.350393 BFGS: 81 16:13:59 -972.407537 1.352292 BFGS: 82 16:13:59 -972.699549 1.352048 BFGS: 83 16:14:00 -973.000395 1.349607 BFGS: 84 16:14:01 -973.310470 1.344894 BFGS: 85 16:14:02 -973.630190 1.337817 BFGS: 86 16:14:03 -973.959989 1.328262 BFGS: 87 16:14:05 -974.300317 1.316091 BFGS: 88 16:14:06 -974.651641 1.301141 BFGS: 89 16:14:07 -975.014439 1.283215 BFGS: 90 16:14:09 -975.389189 1.262088 BFGS: 91 16:14:10 -975.776369 1.237495 BFGS: 92 16:14:11 -976.176432 1.209120 BFGS: 93 16:14:11 -976.589801 1.176601 BFGS: 94 16:14:12 -977.016837 1.139508 BFGS: 95 16:14:12 -977.457816 1.097344 BFGS: 96 16:14:14 -977.912889 1.049520 BFGS: 97 16:14:14 -978.382033 0.995348 BFGS: 98 16:14:15 -978.865001 0.934025 BFGS: 99 16:14:16 -979.361250 0.864604 BFGS: 100 16:14:17 -979.869880 0.785995 BFGS: 101 16:14:19 -980.389581 0.702316 BFGS: 102 16:14:20 -980.918663 0.716203 BFGS: 103 16:14:21 -981.455311 0.726897 BFGS: 104 16:14:22 -981.965521 0.729363 BFGS: 105 16:14:23 -982.556529 0.949841 BFGS: 106 16:14:24 -983.110040 0.608468 BFGS: 107 16:14:25 -983.524513 0.542203 BFGS: 108 16:14:27 -983.980989 0.602015 BFGS: 109 16:14:28 -984.412845 0.662699 BFGS: 110 16:14:30 -984.831736 0.716256 BFGS: 111 16:14:30 -985.252152 0.759579 BFGS: 112 16:14:31 -985.671393 0.943531 BFGS: 113 16:14:32 -986.067955 1.123316 BFGS: 114 16:14:33 -986.482487 1.243014 BFGS: 115 16:14:34 -986.977019 1.287675 BFGS: 116 16:14:35 -987.558573 1.427506 BFGS: 117 16:14:36 -988.172585 1.558079 BFGS: 118 16:14:37 -988.852461 1.605766 BFGS: 119 16:14:39 -989.516479 1.554929 BFGS: 120 16:14:40 -990.221711 1.355827 BFGS: 121 16:14:40 -990.568926 1.197326 BFGS: 122 16:14:41 -990.890515 0.880394 BFGS: 123 16:14:43 -991.034555 0.813818 BFGS: 124 16:14:44 -991.132531 0.784284 BFGS: 125 16:14:44 -991.169141 0.784564 BFGS: 126 16:14:45 -991.252016 0.790023 BFGS: 127 16:14:46 -991.321494 0.787497 BFGS: 128 16:14:47 -991.389780 0.771104 BFGS: 129 16:14:48 -991.460524 0.742782 BFGS: 130 16:14:49 -991.534242 0.706029 BFGS: 131 16:14:50 -991.610300 0.663836 BFGS: 132 16:14:51 -991.687731 0.618481 BFGS: 133 16:14:52 -991.765541 0.572988 BFGS: 134 16:14:52 -991.841154 0.567818 BFGS: 135 16:14:53 -991.913083 0.560108 BFGS: 136 16:14:55 -991.983372 0.590939 BFGS: 137 16:14:56 -992.053852 0.715364 BFGS: 138 16:14:57 -992.124008 0.805295 BFGS: 139 16:14:58 -992.193069 0.868681 BFGS: 140 16:14:59 -992.260948 0.912906 BFGS: 141 16:15:00 -992.327804 0.942922 BFGS: 142 16:15:01 -992.393812 0.962073 BFGS: 143 16:15:01 -992.459099 0.972674 BFGS: 144 16:15:02 -992.523747 0.976359 BFGS: 145 16:15:03 -992.587791 0.974311 BFGS: 146 16:15:04 -992.651235 0.967408 BFGS: 147 16:15:05 -992.713897 0.956346 BFGS: 148 16:15:06 -992.775265 0.941780 BFGS: 149 16:15:07 -992.835371 0.924172 BFGS: 150 16:15:07 -992.894223 0.903893 BFGS: 151 16:15:08 -992.951811 0.881247 BFGS: 152 16:15:09 -993.008108 0.856487 BFGS: 153 16:15:10 -993.063074 0.829825 BFGS: 154 16:15:11 -993.116664 0.801442 BFGS: 155 16:15:12 -993.168820 0.771487 BFGS: 156 16:15:13 -993.219481 0.740092 BFGS: 157 16:15:14 -993.268580 0.732173 BFGS: 158 16:15:15 -993.316042 0.736853 BFGS: 159 16:15:16 -993.361792 0.740984 BFGS: 160 16:15:17 -993.405747 0.744607 BFGS: 161 16:15:18 -993.447824 0.747755 BFGS: 162 16:15:19 -993.487936 0.750456 BFGS: 163 16:15:20 -993.526000 0.752733 BFGS: 164 16:15:20 -993.561931 0.754603 BFGS: 165 16:15:21 -993.595652 0.756079 BFGS: 166 16:15:21 -993.627092 0.757167 BFGS: 167 16:15:22 -993.656188 0.757870 BFGS: 168 16:15:22 -993.682891 0.758182 BFGS: 169 16:15:23 -993.707166 0.758094 BFGS: 170 16:15:23 -993.728994 0.757587 BFGS: 171 16:15:24 -993.748379 0.756633 BFGS: 172 16:15:25 -993.765349 0.755191 BFGS: 173 16:15:26 -993.779971 0.753201 BFGS: 174 16:15:26 -993.792355 0.750574 BFGS: 175 16:15:27 -993.802680 0.747170 BFGS: 176 16:15:28 -993.811218 0.742761 BFGS: 177 16:15:29 -993.818382 0.736925 BFGS: 178 16:15:29 -993.824849 0.728529 BFGS: 179 16:15:30 -993.831310 0.712679 BFGS: 180 16:15:31 -993.838836 0.675447 BFGS: 181 16:15:31 -993.847001 0.614370 BFGS: 182 16:15:32 -993.853899 0.547775 BFGS: 183 16:15:33 -993.857626 0.511006 BFGS: 184 16:15:33 -993.859588 0.499394 BFGS: 185 16:15:33 -993.861050 0.497985 BFGS: 186 16:15:34 -993.862304 0.502454 BFGS: 187 16:15:34 -993.863277 0.509518 BFGS: 188 16:15:35 -993.863902 0.515270 BFGS: 189 16:15:36 -993.864353 0.519386 BFGS: 190 16:15:37 -993.864736 0.522471 BFGS: 191 16:15:38 -993.865068 0.524521 BFGS: 192 16:15:38 -993.865286 0.524715 BFGS: 193 16:15:39 -993.865401 0.523390 BFGS: 194 16:15:39 -993.865463 0.521374 BFGS: 195 16:15:40 -993.865498 0.519121 BFGS: 196 16:15:40 -993.865523 0.516821 BFGS: 197 16:15:41 -993.865540 0.514869 BFGS: 198 16:15:42 -993.865551 0.513685 BFGS: 199 16:15:42 -993.865557 0.513180 BFGS: 200 16:15:42 -993.865562 0.513067 BFGS: 201 16:15:43 -993.865565 0.513160 BFGS: 202 16:15:44 -993.865568 0.513332 BFGS: 203 16:15:44 -993.865569 0.513463 BFGS: 204 16:15:45 -993.865570 0.513514 BFGS: 205 16:15:46 -993.865571 0.513504 BFGS: 206 16:15:46 -993.865571 0.513460 BFGS: 207 16:15:47 -993.865572 0.513399 BFGS: 208 16:15:48 -993.865572 0.513345 BFGS: 209 16:15:49 -993.865572 0.513309 BFGS: 210 16:15:49 -993.865572 0.513283 BFGS: 211 16:15:50 -993.865572 0.513261 BFGS: 212 16:15:51 -993.865572 0.513241 BFGS: 213 16:15:53 -993.865572 0.513224 BFGS: 214 16:15:54 -993.865572 0.513211 BFGS: 215 16:15:55 -993.865572 0.513202 BFGS: 216 16:15:56 -993.865572 0.513196 BFGS: 217 16:15:57 -993.865572 0.513193 BFGS: 218 16:15:57 -993.865572 0.513190 BFGS: 219 16:15:58 -993.865572 0.513190 BFGS: 220 16:15:59 -993.865572 0.513188 BFGS: 221 16:15:59 -993.865572 0.513186 BFGS: 222 16:16:00 -993.865572 0.513181 BFGS: 223 16:16:02 -993.865572 0.513175 BFGS: 224 16:16:04 -993.865572 0.513163 BFGS: 225 16:16:05 -993.865572 0.513145 BFGS: 226 16:16:06 -993.865572 0.513114 BFGS: 227 16:16:08 -993.865572 0.513065 BFGS: 228 16:16:09 -993.865573 0.512985 BFGS: 229 16:16:11 -993.865573 0.512855 BFGS: 230 16:16:14 -993.865575 0.512643 BFGS: 231 16:16:16 -993.865580 0.512299 BFGS: 232 16:16:17 -993.865594 0.511740 BFGS: 233 16:16:19 -993.865629 0.510830 BFGS: 234 16:16:21 -993.865722 0.509348 BFGS: 235 16:16:23 -993.865965 0.506930 BFGS: 236 16:16:25 -993.866602 0.502972 BFGS: 237 16:16:27 -993.868267 0.496464 BFGS: 238 16:16:30 -993.872617 0.502864 BFGS: 239 16:16:32 -993.883920 0.532250 BFGS: 240 16:16:34 -993.906665 0.567255 BFGS: 241 16:16:36 -993.934059 0.590086 BFGS: 242 16:16:38 -993.965593 0.604295 BFGS: 243 16:16:40 -994.000236 0.612389 BFGS: 244 16:16:42 -994.037169 0.615916 BFGS: 245 16:16:43 -994.075784 0.615864 BFGS: 246 16:16:46 -994.115607 0.612907 BFGS: 247 16:16:48 -994.156259 0.607536 BFGS: 248 16:16:50 -994.197414 0.600130 BFGS: 249 16:16:53 -994.238790 0.590996 BFGS: 250 16:16:54 -994.280140 0.580387 BFGS: 251 16:16:56 -994.321244 0.568519 BFGS: 252 16:16:58 -994.361904 0.555577 BFGS: 253 16:17:00 -994.401929 0.541723 BFGS: 254 16:17:01 -994.441144 0.527083 BFGS: 255 16:17:03 -994.479411 0.511746 BFGS: 256 16:17:04 -994.516632 0.495785 BFGS: 257 16:17:05 -994.552734 0.479260 BFGS: 258 16:17:06 -994.587660 0.462225 BFGS: 259 16:17:07 -994.621353 0.444728 BFGS: 260 16:17:07 -994.653762 0.426813 BFGS: 261 16:17:08 -994.684839 0.408518 BFGS: 262 16:17:09 -994.714538 0.389876 BFGS: 263 16:17:09 -994.742820 0.370915 BFGS: 264 16:17:09 -994.769647 0.351661 BFGS: 265 16:17:10 -994.794985 0.332136 BFGS: 266 16:17:11 -994.818806 0.312358 BFGS: 267 16:17:11 -994.841079 0.292342 BFGS: 268 16:17:12 -994.861781 0.272101 BFGS: 269 16:17:13 -994.880887 0.251646 BFGS: 270 16:17:13 -994.898376 0.234020 BFGS: 271 16:17:14 -994.914227 0.237700 BFGS: 272 16:17:16 -994.928421 0.241394 BFGS: 273 16:17:17 -994.940939 0.245100 BFGS: 274 16:17:17 -994.951766 0.248818 BFGS: 275 16:17:18 -994.960885 0.252544 BFGS: 276 16:17:19 -994.968284 0.256286 BFGS: 277 16:17:20 -994.973954 0.260020 BFGS: 278 16:17:21 -994.977893 0.263811 BFGS: 279 16:17:21 -994.980125 0.267413 BFGS: 280 16:17:22 -994.980775 0.270714 BFGS: 281 16:17:22 -994.980906 0.269264 BFGS: 282 16:17:24 -994.981081 0.270450 BFGS: 283 16:17:24 -994.981350 0.270827 BFGS: 284 16:17:25 -994.982577 0.271282 BFGS: 285 16:17:26 -994.984748 0.270984 BFGS: 286 16:17:27 -994.989950 0.269200 BFGS: 287 16:17:28 -994.996009 0.266970 BFGS: 288 16:17:28 -995.003096 0.264621 BFGS: 289 16:17:29 -995.011202 0.262182 BFGS: 290 16:17:29 -995.020208 0.259668 BFGS: 291 16:17:30 -995.029984 0.257087 BFGS: 292 16:17:30 -995.040418 0.254448 BFGS: 293 16:17:31 -995.051415 0.251757 BFGS: 294 16:17:32 -995.062897 0.249022 BFGS: 295 16:17:33 -995.074797 0.246246 BFGS: 296 16:17:33 -995.087061 0.243435 BFGS: 297 16:17:34 -995.099638 0.240592 BFGS: 298 16:17:35 -995.112487 0.240509 BFGS: 299 16:17:35 -995.125569 0.242636 BFGS: 300 16:17:36 -995.138850 0.244254 BFGS: 301 16:17:37 -995.152298 0.245407 BFGS: 302 16:17:37 -995.165883 0.246134 BFGS: 303 16:17:38 -995.179578 0.246469 BFGS: 304 16:17:39 -995.193358 0.246441 BFGS: 305 16:17:40 -995.207197 0.246080 BFGS: 306 16:17:40 -995.221074 0.245410 BFGS: 307 16:17:41 -995.234967 0.244455 BFGS: 308 16:17:42 -995.248855 0.243237 BFGS: 309 16:17:42 -995.262718 0.241775 BFGS: 310 16:17:42 -995.276540 0.240088 BFGS: 311 16:17:44 -995.290304 0.238194 BFGS: 312 16:17:45 -995.303992 0.236107 BFGS: 313 16:17:46 -995.317591 0.233844 BFGS: 314 16:17:47 -995.331086 0.231417 BFGS: 315 16:17:48 -995.344466 0.228840 BFGS: 316 16:17:49 -995.357717 0.226124 BFGS: 317 16:17:50 -995.370829 0.223280 BFGS: 318 16:17:52 -995.383792 0.220318 BFGS: 319 16:17:53 -995.396595 0.217248 BFGS: 320 16:17:54 -995.409232 0.214079 BFGS: 321 16:17:54 -995.421693 0.210818 BFGS: 322 16:17:55 -995.433972 0.207472 BFGS: 323 16:17:55 -995.446061 0.204050 BFGS: 324 16:17:56 -995.457955 0.200556 BFGS: 325 16:17:57 -995.469647 0.196997 BFGS: 326 16:17:57 -995.481134 0.193377 BFGS: 327 16:17:58 -995.492411 0.189703 BFGS: 328 16:17:59 -995.503472 0.185978 BFGS: 329 16:17:59 -995.514315 0.182207 BFGS: 330 16:18:00 -995.524936 0.178393 BFGS: 331 16:18:01 -995.535332 0.174539 BFGS: 332 16:18:02 -995.545500 0.170650 BFGS: 333 16:18:03 -995.555438 0.166728 BFGS: 334 16:18:03 -995.565143 0.162776 BFGS: 335 16:18:05 -995.574614 0.158795 BFGS: 336 16:18:05 -995.583848 0.154789 BFGS: 337 16:18:06 -995.592843 0.150759 BFGS: 338 16:18:07 -995.601600 0.146708 BFGS: 339 16:18:07 -995.610115 0.142638 BFGS: 340 16:18:08 -995.618388 0.138549 BFGS: 341 16:18:09 -995.626418 0.134443 BFGS: 342 16:18:09 -995.634204 0.130322 BFGS: 343 16:18:10 -995.641745 0.126188 BFGS: 344 16:18:11 -995.649041 0.122040 BFGS: 345 16:18:11 -995.656090 0.117881 BFGS: 346 16:18:12 -995.662893 0.113711 BFGS: 347 16:18:13 -995.669448 0.109531 BFGS: 348 16:18:14 -995.675756 0.105342 BFGS: 349 16:18:15 -995.681816 0.101145 BFGS: 350 16:18:16 -995.687627 0.096941 BFGS: 351 16:18:17 -995.693190 0.092729 BFGS: 352 16:18:17 -995.698504 0.088512 BFGS: 353 16:18:18 -995.703570 0.084289 BFGS: 354 16:18:19 -995.708386 0.080061 BFGS: 355 16:18:20 -995.712953 0.075828 BFGS: 356 16:18:20 -995.717271 0.071592 BFGS: 357 16:18:21 -995.721340 0.067352 BFGS: 358 16:18:21 -995.725160 0.063108 BFGS: 359 16:18:22 -995.728731 0.058862 BFGS: 360 16:18:23 -995.732052 0.054613 BFGS: 361 16:18:23 -995.735124 0.050363 BFGS: 362 16:18:23 -995.737948 0.046111 BFGS: 363 16:18:24 -995.740523 0.041857 BFGS: 364 16:18:25 -995.742849 0.037603 BFGS: 365 16:18:25 -995.744926 0.033349 BFGS: 366 16:18:26 -995.746755 0.029095 BFGS: 367 16:18:27 -995.748336 0.024842 BFGS: 368 16:18:27 -995.749668 0.020590 BFGS: 369 16:18:28 -995.750753 0.016340 BFGS: 370 16:18:28 -995.751591 0.012094 BFGS: 371 16:18:29 -995.752181 0.007854 BFGS: 372 16:18:29 -995.752525 0.003624 BFGS: 373 16:18:30 -995.752623 0.000165 BFGS: 374 16:18:30 -995.752623 0.000149 BFGS: 375 16:18:30 -995.752623 0.000059 BFGS: 376 16:18:31 -995.752623 0.000024 BFGS: 377 16:18:31 -995.752623 0.000005 BFGS: 378 16:18:31 -995.752623 0.000001 BFGS: 379 16:18:31 -995.752623 0.000000 BFGS: 380 16:18:31 -995.752623 0.000000 BFGS: 381 16:18:32 -995.752623 0.000000 BFGS: 382 16:18:32 -995.752623 0.000000 BFGS: 383 16:18:32 -995.752623 0.000000 BFGS: 384 16:18:32 -995.752623 0.000000 Minimization converged after 384 steps. Maximum force component: 6.325322193981212e-09 eV/Angstrom Maximum stress component: 1.375970550245636e-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([[8.676463644722059, 3.090541903638665e-17, -1.7062175437306344e-36], [-4.338231822361029, 7.5140379313413135, 1.7082265032592031e-37], [3.858506476645485e-36, -8.093666669134283e-37, 26.953878366986302]]) forces = [[ 4.32606706e-09 -2.49765598e-09 5.57157422e-09] [ 9.10532065e-25 4.99531197e-09 5.57157422e-09] [-4.32606706e-09 -2.49765598e-09 5.57157422e-09] [-4.32606706e-09 2.49765598e-09 -5.57157422e-09] [ 4.32606706e-09 2.49765598e-09 -5.57157422e-09] [ 4.00183555e-25 -4.99531197e-09 -5.57157422e-09] [ 4.32606706e-09 -2.49765598e-09 5.57157422e-09] [-4.35155906e-25 4.99531197e-09 5.57157422e-09] [-4.32606706e-09 -2.49765598e-09 5.57157422e-09] [-4.32606706e-09 2.49765598e-09 -5.57157422e-09] [ 4.32606706e-09 2.49765598e-09 -5.57157422e-09] [-1.73771268e-24 -4.99531197e-09 -5.57157422e-09] [ 4.32606706e-09 -2.49765598e-09 5.57157422e-09] [ 8.33514526e-26 4.99531197e-09 5.57157422e-09] [-4.32606706e-09 -2.49765598e-09 5.57157422e-09] [-4.32606706e-09 2.49765598e-09 -5.57157422e-09] [ 4.32606706e-09 2.49765598e-09 -5.57157422e-09] [ 3.30238854e-25 -4.99531197e-09 -5.57157422e-09] [-2.99413188e-09 1.72866285e-09 -3.36925623e-09] [ 1.26068079e-26 -3.45732570e-09 -3.36925623e-09] [ 2.99413188e-09 1.72866285e-09 -3.36925623e-09] [ 2.99413188e-09 -1.72866285e-09 3.36925623e-09] [-2.99413188e-09 -1.72866285e-09 3.36925623e-09] [-4.26197114e-25 3.45732570e-09 3.36925623e-09] [-2.99413188e-09 1.72866285e-09 -3.36925623e-09] [ 4.26197114e-25 -3.45732570e-09 -3.36925623e-09] [ 2.99413188e-09 1.72866285e-09 -3.36925623e-09] [ 2.99413188e-09 -1.72866285e-09 3.36925623e-09] [-2.99413188e-09 -1.72866285e-09 3.36925623e-09] [-4.61169465e-25 3.45732570e-09 3.36925623e-09] [-2.99413188e-09 1.72866285e-09 -3.36925623e-09] [ 1.26068079e-26 -3.45732570e-09 -3.36925623e-09] [ 2.99413188e-09 1.72866285e-09 -3.36925623e-09] [ 2.99413188e-09 -1.72866285e-09 3.36925623e-09] [-2.99413188e-09 -1.72866285e-09 3.36925623e-09] [-4.26197114e-25 3.45732570e-09 3.36925623e-09] [ 2.45937850e-09 5.88393011e-09 3.60868292e-09] [-6.32532219e-09 -8.12080798e-10 3.60868292e-09] [ 3.86594370e-09 -5.07184931e-09 3.60868292e-09] [ 3.86594370e-09 5.07184931e-09 -3.60868292e-09] [ 2.45937850e-09 -5.88393011e-09 -3.60868292e-09] [-6.32532219e-09 8.12080798e-10 -3.60868292e-09] [ 2.45937850e-09 5.88393011e-09 3.60868292e-09] [-6.32532219e-09 -8.12080798e-10 3.60868292e-09] [ 3.86594370e-09 -5.07184931e-09 3.60868292e-09] [ 3.86594370e-09 5.07184931e-09 -3.60868292e-09] [ 2.45937850e-09 -5.88393011e-09 -3.60868292e-09] [-6.32532219e-09 8.12080798e-10 -3.60868292e-09] [ 2.45937850e-09 5.88393011e-09 3.60868292e-09] [-6.32532219e-09 -8.12080798e-10 3.60868292e-09] [ 3.86594370e-09 -5.07184931e-09 3.60868292e-09] [ 3.86594370e-09 5.07184931e-09 -3.60868292e-09] [ 2.45937850e-09 -5.88393011e-09 -3.60868292e-09] [-6.32532219e-09 8.12080798e-10 -3.60868292e-09] [-2.45937850e-09 -5.88393011e-09 -3.60868292e-09] [ 6.32532219e-09 8.12080798e-10 -3.60868292e-09] [-3.86594370e-09 5.07184931e-09 -3.60868292e-09] [-3.86594370e-09 -5.07184931e-09 3.60868292e-09] [-2.45937850e-09 5.88393011e-09 3.60868292e-09] [ 6.32532219e-09 -8.12080798e-10 3.60868292e-09] [-2.45937850e-09 -5.88393011e-09 -3.60868292e-09] [ 6.32532219e-09 8.12080798e-10 -3.60868292e-09] [-3.86594370e-09 5.07184931e-09 -3.60868292e-09] [-3.86594370e-09 -5.07184931e-09 3.60868292e-09] [-2.45937850e-09 5.88393011e-09 3.60868292e-09] [ 6.32532219e-09 -8.12080798e-10 3.60868292e-09] [-2.45937850e-09 -5.88393011e-09 -3.60868292e-09] [ 6.32532219e-09 8.12080798e-10 -3.60868292e-09] [-3.86594370e-09 5.07184931e-09 -3.60868292e-09] [-3.86594370e-09 -5.07184931e-09 3.60868292e-09] [-2.45937850e-09 5.88393011e-09 3.60868292e-09] [ 6.32532219e-09 -8.12080798e-10 3.60868292e-09] [ 9.76028978e-10 -1.12466236e-09 -4.06836153e-10] [ 4.85971684e-10 1.40759707e-09 -4.06836153e-10] [-1.46200066e-09 -2.82934711e-10 -4.06836153e-10] [-1.46200066e-09 2.82934711e-10 4.06836153e-10] [ 9.76028978e-10 1.12466236e-09 4.06836153e-10] [ 4.85971684e-10 -1.40759707e-09 4.06836153e-10] [ 9.76028978e-10 -1.12466236e-09 -4.06836153e-10] [ 4.85971684e-10 1.40759707e-09 -4.06836153e-10] [-1.46200066e-09 -2.82934711e-10 -4.06836153e-10] [-1.46200066e-09 2.82934711e-10 4.06836153e-10] [ 9.76028978e-10 1.12466236e-09 4.06836153e-10] [ 4.85971684e-10 -1.40759707e-09 4.06836153e-10] [ 9.76028978e-10 -1.12466236e-09 -4.06836153e-10] [ 4.85971684e-10 1.40759707e-09 -4.06836153e-10] [-1.46200066e-09 -2.82934711e-10 -4.06836153e-10] [-1.46200066e-09 2.82934711e-10 4.06836153e-10] [ 9.76028978e-10 1.12466236e-09 4.06836153e-10] [ 4.85971684e-10 -1.40759707e-09 4.06836153e-10] [-9.76028978e-10 1.12466236e-09 4.06836153e-10] [-4.85971684e-10 -1.40759707e-09 4.06836153e-10] [ 1.46200066e-09 2.82934711e-10 4.06836153e-10] [ 1.46200066e-09 -2.82934711e-10 -4.06836153e-10] [-9.76028978e-10 -1.12466236e-09 -4.06836153e-10] [-4.85971684e-10 1.40759707e-09 -4.06836153e-10] [-9.76028978e-10 1.12466236e-09 4.06836153e-10] [-4.85971684e-10 -1.40759707e-09 4.06836153e-10] [ 1.46200066e-09 2.82934711e-10 4.06836153e-10] [ 1.46200066e-09 -2.82934711e-10 -4.06836153e-10] [-9.76028978e-10 -1.12466236e-09 -4.06836153e-10] [-4.85971684e-10 1.40759707e-09 -4.06836153e-10] [-9.76028978e-10 1.12466236e-09 4.06836153e-10] [-4.85971684e-10 -1.40759707e-09 4.06836153e-10] [ 1.46200066e-09 2.82934711e-10 4.06836153e-10] [ 1.46200066e-09 -2.82934711e-10 -4.06836153e-10] [-9.76028978e-10 -1.12466236e-09 -4.06836153e-10] [-4.85971684e-10 1.40759707e-09 -4.06836153e-10] [ 6.18957742e-09 1.42205150e-09 -5.09151156e-09] [-4.32632143e-09 4.64930554e-09 -5.09151156e-09] [-1.86325599e-09 -6.07135704e-09 -5.09151156e-09] [-1.86325599e-09 6.07135704e-09 5.09151156e-09] [ 6.18957742e-09 -1.42205150e-09 5.09151156e-09] [-4.32632143e-09 -4.64930554e-09 5.09151156e-09] [ 6.18957742e-09 1.42205150e-09 -5.09151156e-09] [-4.32632143e-09 4.64930554e-09 -5.09151156e-09] [-1.86325599e-09 -6.07135704e-09 -5.09151156e-09] [-1.86325599e-09 6.07135704e-09 5.09151156e-09] [ 6.18957742e-09 -1.42205150e-09 5.09151156e-09] [-4.32632143e-09 -4.64930554e-09 5.09151156e-09] [ 6.18957742e-09 1.42205150e-09 -5.09151156e-09] [-4.32632143e-09 4.64930554e-09 -5.09151156e-09] [-1.86325599e-09 -6.07135704e-09 -5.09151156e-09] [-1.86325599e-09 6.07135704e-09 5.09151156e-09] [ 6.18957742e-09 -1.42205150e-09 5.09151156e-09] [-4.32632143e-09 -4.64930554e-09 5.09151156e-09] [-6.18957742e-09 -1.42205150e-09 5.09151156e-09] [ 4.32632143e-09 -4.64930554e-09 5.09151156e-09] [ 1.86325599e-09 6.07135704e-09 5.09151156e-09] [ 1.86325599e-09 -6.07135704e-09 -5.09151156e-09] [-6.18957742e-09 1.42205150e-09 -5.09151156e-09] [ 4.32632143e-09 4.64930554e-09 -5.09151156e-09] [-6.18957742e-09 -1.42205150e-09 5.09151156e-09] [ 4.32632143e-09 -4.64930554e-09 5.09151156e-09] [ 1.86325599e-09 6.07135704e-09 5.09151156e-09] [ 1.86325599e-09 -6.07135704e-09 -5.09151156e-09] [-6.18957742e-09 1.42205150e-09 -5.09151156e-09] [ 4.32632143e-09 4.64930554e-09 -5.09151156e-09] [-6.18957742e-09 -1.42205150e-09 5.09151156e-09] [ 4.32632143e-09 -4.64930554e-09 5.09151156e-09] [ 1.86325599e-09 6.07135704e-09 5.09151156e-09] [ 1.86325599e-09 -6.07135704e-09 -5.09151156e-09] [-6.18957742e-09 1.42205150e-09 -5.09151156e-09] [ 4.32632143e-09 4.64930554e-09 -5.09151156e-09] [ 3.12209568e-09 -1.03585799e-09 3.61623542e-09] [-6.63968509e-10 3.22174316e-09 3.61623542e-09] [-2.45812717e-09 -2.18588518e-09 3.61623542e-09] [-2.45812717e-09 2.18588518e-09 -3.61623542e-09] [ 3.12209568e-09 1.03585799e-09 -3.61623542e-09] [-6.63968509e-10 -3.22174316e-09 -3.61623542e-09] [ 3.12209568e-09 -1.03585799e-09 3.61623542e-09] [-6.63968509e-10 3.22174316e-09 3.61623542e-09] [-2.45812717e-09 -2.18588518e-09 3.61623542e-09] [-2.45812717e-09 2.18588518e-09 -3.61623542e-09] [ 3.12209568e-09 1.03585799e-09 -3.61623542e-09] [-6.63968509e-10 -3.22174316e-09 -3.61623542e-09] [ 3.12209568e-09 -1.03585799e-09 3.61623542e-09] [-6.63968509e-10 3.22174316e-09 3.61623542e-09] [-2.45812717e-09 -2.18588518e-09 3.61623542e-09] [-2.45812717e-09 2.18588518e-09 -3.61623542e-09] [ 3.12209568e-09 1.03585799e-09 -3.61623542e-09] [-6.63968509e-10 -3.22174316e-09 -3.61623542e-09] [-3.12209568e-09 1.03585799e-09 -3.61623542e-09] [ 6.63968509e-10 -3.22174316e-09 -3.61623542e-09] [ 2.45812717e-09 2.18588518e-09 -3.61623542e-09] [ 2.45812717e-09 -2.18588518e-09 3.61623542e-09] [-3.12209568e-09 -1.03585799e-09 3.61623542e-09] [ 6.63968509e-10 3.22174316e-09 3.61623542e-09] [-3.12209568e-09 1.03585799e-09 -3.61623542e-09] [ 6.63968509e-10 -3.22174316e-09 -3.61623542e-09] [ 2.45812717e-09 2.18588518e-09 -3.61623542e-09] [ 2.45812717e-09 -2.18588518e-09 3.61623542e-09] [-3.12209568e-09 -1.03585799e-09 3.61623542e-09] [ 6.63968509e-10 3.22174316e-09 3.61623542e-09] [-3.12209568e-09 1.03585799e-09 -3.61623542e-09] [ 6.63968509e-10 -3.22174316e-09 -3.61623542e-09] [ 2.45812717e-09 2.18588518e-09 -3.61623542e-09] [ 2.45812717e-09 -2.18588518e-09 3.61623542e-09] [-3.12209568e-09 -1.03585799e-09 3.61623542e-09] [ 6.63968509e-10 3.22174316e-09 3.61623542e-09]] stress = [-3.44295922e-11 -3.44295922e-11 1.37597055e-10 -5.59424621e-45 -1.91036392e-45 -1.14291015e-26] energy per atom = -5.531959018755432 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0