element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:16:48 -117.679512 3.8122 BFGS: 1 16:16:48 -118.949883 2.7461 BFGS: 2 16:16:48 -119.465622 1.9579 BFGS: 3 16:16:48 -119.735532 1.3664 BFGS: 4 16:16:48 -119.916587 0.8806 BFGS: 5 16:16:48 -120.058606 0.6932 BFGS: 6 16:16:48 -120.182052 0.5889 BFGS: 7 16:16:48 -120.296926 0.5824 BFGS: 8 16:16:48 -120.413383 0.9666 BFGS: 9 16:16:48 -120.538966 1.3833 BFGS: 10 16:16:48 -120.669824 1.7948 BFGS: 11 16:16:49 -120.806267 2.0384 BFGS: 12 16:16:49 -121.055917 1.7344 BFGS: 13 16:16:49 -121.281970 1.5139 BFGS: 14 16:16:49 -121.514769 1.7242 BFGS: 15 16:16:49 -121.762407 1.9148 BFGS: 16 16:16:49 -122.023606 2.0490 BFGS: 17 16:16:49 -122.296507 2.1251 BFGS: 18 16:16:49 -122.578610 2.1026 BFGS: 19 16:16:49 -122.866315 1.9974 BFGS: 20 16:16:49 -123.155518 1.8736 BFGS: 21 16:16:49 -123.446326 2.1302 BFGS: 22 16:16:49 -123.707079 2.3968 BFGS: 23 16:16:49 -123.884379 2.3257 BFGS: 24 16:16:49 -124.095467 2.1710 BFGS: 25 16:16:49 -124.315277 1.9090 BFGS: 26 16:16:49 -124.517114 1.7064 BFGS: 27 16:16:49 -124.691362 1.5891 BFGS: 28 16:16:49 -124.834417 1.4936 BFGS: 29 16:16:49 -124.946951 1.4103 BFGS: 30 16:16:49 -125.038227 1.3442 BFGS: 31 16:16:50 -125.116749 1.2954 BFGS: 32 16:16:50 -125.188696 1.2579 BFGS: 33 16:16:50 -125.256975 1.2269 BFGS: 34 16:16:50 -125.323322 1.2007 BFGS: 35 16:16:50 -125.388579 1.1777 BFGS: 36 16:16:50 -125.453073 1.1568 BFGS: 37 16:16:50 -125.517002 1.1375 BFGS: 38 16:16:50 -125.580464 1.1192 BFGS: 39 16:16:50 -125.643521 1.1018 BFGS: 40 16:16:50 -125.706231 1.1175 BFGS: 41 16:16:50 -125.768655 1.1568 BFGS: 42 16:16:50 -125.830763 1.1913 BFGS: 43 16:16:50 -125.892706 1.2212 BFGS: 44 16:16:50 -125.954426 1.2608 BFGS: 45 16:16:50 -126.016055 1.3025 BFGS: 46 16:16:50 -126.077563 1.3415 BFGS: 47 16:16:50 -126.138957 1.3778 BFGS: 48 16:16:50 -126.200226 1.4118 BFGS: 49 16:16:50 -126.261364 1.4434 BFGS: 50 16:16:50 -126.322361 1.4729 BFGS: 51 16:16:50 -126.383207 1.5003 BFGS: 52 16:16:50 -126.443894 1.5259 BFGS: 53 16:16:50 -126.504415 1.5496 BFGS: 54 16:16:50 -126.564759 1.5717 BFGS: 55 16:16:50 -126.624918 1.5921 BFGS: 56 16:16:51 -126.684881 1.6110 BFGS: 57 16:16:51 -126.744638 1.6285 BFGS: 58 16:16:51 -126.804180 1.6446 BFGS: 59 16:16:51 -126.863496 1.6595 BFGS: 60 16:16:51 -126.922576 1.6731 BFGS: 61 16:16:51 -126.981410 1.6856 BFGS: 62 16:16:51 -127.039990 1.6971 BFGS: 63 16:16:51 -127.098304 1.7074 BFGS: 64 16:16:51 -127.156339 1.7168 BFGS: 65 16:16:51 -127.214089 1.7252 BFGS: 66 16:16:51 -127.271547 1.7328 BFGS: 67 16:16:51 -127.328704 1.7396 BFGS: 68 16:16:51 -127.385551 1.7455 BFGS: 69 16:16:51 -127.442081 1.7507 BFGS: 70 16:16:51 -127.498286 1.7552 BFGS: 71 16:16:51 -127.554159 1.7589 BFGS: 72 16:16:51 -127.609693 1.7620 BFGS: 73 16:16:51 -127.664879 1.7644 BFGS: 74 16:16:51 -127.719712 1.7662 BFGS: 75 16:16:51 -127.774183 1.7673 BFGS: 76 16:16:51 -127.828286 1.7678 BFGS: 77 16:16:51 -127.882013 1.7677 BFGS: 78 16:16:51 -127.935357 1.7669 BFGS: 79 16:16:51 -127.988309 1.7655 BFGS: 80 16:16:51 -128.040862 1.7635 BFGS: 81 16:16:52 -128.093007 1.7609 BFGS: 82 16:16:52 -128.144736 1.7576 BFGS: 83 16:16:52 -128.196041 1.7536 BFGS: 84 16:16:52 -128.246912 1.7490 BFGS: 85 16:16:52 -128.297339 1.7437 BFGS: 86 16:16:52 -128.347314 1.7378 BFGS: 87 16:16:52 -128.396823 1.7311 BFGS: 88 16:16:52 -128.445858 1.7236 BFGS: 89 16:16:52 -128.494404 1.7151 BFGS: 90 16:16:52 -128.542436 1.7052 BFGS: 91 16:16:52 -128.589927 1.6944 BFGS: 92 16:16:52 -128.636867 1.6828 BFGS: 93 16:16:52 -128.683236 1.6702 BFGS: 94 16:16:52 -128.729021 1.6567 BFGS: 95 16:16:52 -128.774202 1.6421 BFGS: 96 16:16:52 -128.818762 1.6266 BFGS: 97 16:16:52 -128.862683 1.6098 BFGS: 98 16:16:52 -128.905952 1.5919 BFGS: 99 16:16:52 -128.948516 1.5730 BFGS: 100 16:16:52 -128.990382 1.5528 BFGS: 101 16:16:52 -129.031502 1.5314 BFGS: 102 16:16:52 -129.071880 1.5088 BFGS: 103 16:16:52 -129.111465 1.4849 BFGS: 104 16:16:52 -129.150254 1.4595 BFGS: 105 16:16:52 -129.188196 1.4329 BFGS: 106 16:16:53 -129.225286 1.4047 BFGS: 107 16:16:53 -129.261471 1.3750 BFGS: 108 16:16:53 -129.296745 1.3438 BFGS: 109 16:16:53 -129.331055 1.3105 BFGS: 110 16:16:53 -129.364372 1.2756 BFGS: 111 16:16:53 -129.396653 1.2391 BFGS: 112 16:16:53 -129.427871 1.2008 BFGS: 113 16:16:53 -129.457987 1.1608 BFGS: 114 16:16:53 -129.486970 1.1189 BFGS: 115 16:16:53 -129.514777 1.0751 BFGS: 116 16:16:53 -129.541377 1.0294 BFGS: 117 16:16:53 -129.566726 0.9817 BFGS: 118 16:16:53 -129.590794 0.9319 BFGS: 119 16:16:53 -129.613536 0.8800 BFGS: 120 16:16:53 -129.634922 0.8260 BFGS: 121 16:16:53 -129.654908 0.7697 BFGS: 122 16:16:53 -129.673473 0.7112 BFGS: 123 16:16:53 -129.690574 0.6505 BFGS: 124 16:16:53 -129.706196 0.5874 BFGS: 125 16:16:53 -129.720305 0.5220 BFGS: 126 16:16:53 -129.732899 0.4542 BFGS: 127 16:16:53 -129.743956 0.3839 BFGS: 128 16:16:53 -129.753499 0.3111 BFGS: 129 16:16:53 -129.761538 0.3019 BFGS: 130 16:16:53 -129.768157 0.3237 BFGS: 131 16:16:54 -129.773465 0.3396 BFGS: 132 16:16:54 -129.777801 0.3464 BFGS: 133 16:16:54 -129.781794 0.3292 BFGS: 134 16:16:54 -129.786026 0.2845 BFGS: 135 16:16:54 -129.793086 0.1841 BFGS: 136 16:16:54 -129.797224 0.1328 BFGS: 137 16:16:54 -129.798977 0.0673 BFGS: 138 16:16:54 -129.799201 0.0497 BFGS: 139 16:16:54 -129.799323 0.0499 BFGS: 140 16:16:54 -129.799789 0.0500 BFGS: 141 16:16:54 -129.800652 0.0495 BFGS: 142 16:16:54 -129.802433 0.1003 BFGS: 143 16:16:54 -129.804077 0.1311 BFGS: 144 16:16:54 -129.805752 0.1469 BFGS: 145 16:16:54 -129.807429 0.1528 BFGS: 146 16:16:54 -129.809061 0.1515 BFGS: 147 16:16:54 -129.810610 0.1452 BFGS: 148 16:16:54 -129.812045 0.1352 BFGS: 149 16:16:54 -129.813345 0.1226 BFGS: 150 16:16:54 -129.814494 0.1082 BFGS: 151 16:16:54 -129.815485 0.0928 BFGS: 152 16:16:54 -129.816316 0.0770 BFGS: 153 16:16:54 -129.816989 0.0610 BFGS: 154 16:16:54 -129.817512 0.0455 BFGS: 155 16:16:54 -129.817895 0.0307 BFGS: 156 16:16:55 -129.818153 0.0170 BFGS: 157 16:16:55 -129.818299 0.0056 BFGS: 158 16:16:55 -129.818354 0.0051 BFGS: 159 16:16:55 -129.818358 0.0051 BFGS: 160 16:16:55 -129.818360 0.0030 BFGS: 161 16:16:55 -129.818361 0.0008 BFGS: 162 16:16:55 -129.818361 0.0001 BFGS: 163 16:16:55 -129.818361 0.0000 BFGS: 164 16:16:55 -129.818361 0.0000 BFGS: 165 16:16:55 -129.818361 0.0000 BFGS: 166 16:16:55 -129.818361 0.0000 BFGS: 167 16:16:55 -129.818361 0.0000 BFGS: 168 16:16:55 -129.818361 0.0000 BFGS: 169 16:16:55 -129.818361 0.0000 BFGS: 170 16:16:55 -129.818361 0.0001 BFGS: 171 16:16:55 -129.818361 0.0005 BFGS: 172 16:16:55 -129.818361 0.0013 BFGS: 173 16:16:55 -129.818363 0.0060 BFGS: 174 16:16:55 -129.818369 0.0110 BFGS: 175 16:16:55 -129.818386 0.0155 BFGS: 176 16:16:55 -129.818418 0.0201 BFGS: 177 16:16:55 -129.818468 0.0243 BFGS: 178 16:16:55 -129.818540 0.0284 BFGS: 179 16:16:55 -129.818638 0.0321 BFGS: 180 16:16:56 -129.818774 0.0356 BFGS: 181 16:16:56 -129.818990 0.0381 BFGS: 182 16:16:56 -129.819291 0.0406 BFGS: 183 16:16:56 -129.819679 0.0424 BFGS: 184 16:16:56 -129.820142 0.0442 BFGS: 185 16:16:56 -129.820669 0.0456 BFGS: 186 16:16:56 -129.821249 0.0468 BFGS: 187 16:16:56 -129.821872 0.0477 BFGS: 188 16:16:56 -129.822531 0.0484 BFGS: 189 16:16:56 -129.823218 0.0489 BFGS: 190 16:16:56 -129.823924 0.0491 BFGS: 191 16:16:56 -129.824639 0.0490 BFGS: 192 16:16:56 -129.825354 0.0487 BFGS: 193 16:16:56 -129.826060 0.0481 BFGS: 194 16:16:56 -129.826752 0.0472 BFGS: 195 16:16:56 -129.827420 0.0460 BFGS: 196 16:16:56 -129.828058 0.0445 BFGS: 197 16:16:56 -129.828662 0.0428 BFGS: 198 16:16:56 -129.829225 0.0411 BFGS: 199 16:16:56 -129.829744 0.0391 BFGS: 200 16:16:56 -129.830212 0.0368 BFGS: 201 16:16:56 -129.830624 0.0343 BFGS: 202 16:16:56 -129.830976 0.0315 BFGS: 203 16:16:56 -129.831263 0.0286 BFGS: 204 16:16:56 -129.831481 0.0254 BFGS: 205 16:16:56 -129.831627 0.0221 BFGS: 206 16:16:56 -129.831697 0.0188 BFGS: 207 16:16:56 -129.831705 0.0176 BFGS: 208 16:16:56 -129.831707 0.0176 BFGS: 209 16:16:56 -129.831715 0.0182 BFGS: 210 16:16:57 -129.831724 0.0191 BFGS: 211 16:16:57 -129.831759 0.0216 BFGS: 212 16:16:57 -129.831839 0.0247 BFGS: 213 16:16:57 -129.832060 0.0316 BFGS: 214 16:16:57 -129.832322 0.0356 BFGS: 215 16:16:57 -129.832607 0.0384 BFGS: 216 16:16:57 -129.832906 0.0403 BFGS: 217 16:16:57 -129.833212 0.0419 BFGS: 218 16:16:57 -129.833522 0.0428 BFGS: 219 16:16:57 -129.833833 0.0433 BFGS: 220 16:16:57 -129.834140 0.0433 BFGS: 221 16:16:57 -129.834441 0.0430 BFGS: 222 16:16:57 -129.834733 0.0421 BFGS: 223 16:16:57 -129.835011 0.0408 BFGS: 224 16:16:57 -129.835272 0.0385 BFGS: 225 16:16:57 -129.835514 0.0358 BFGS: 226 16:16:57 -129.835732 0.0322 BFGS: 227 16:16:57 -129.835923 0.0279 BFGS: 228 16:16:57 -129.836084 0.0225 BFGS: 229 16:16:57 -129.836209 0.0161 BFGS: 230 16:16:57 -129.836291 0.0082 BFGS: 231 16:16:57 -129.836322 0.0028 BFGS: 232 16:16:57 -129.836331 0.0017 BFGS: 233 16:16:57 -129.836337 0.0005 BFGS: 234 16:16:57 -129.836337 0.0003 BFGS: 235 16:16:57 -129.836337 0.0001 BFGS: 236 16:16:57 -129.836337 0.0000 BFGS: 237 16:16:57 -129.836337 0.0000 BFGS: 238 16:16:57 -129.836337 0.0000 BFGS: 239 16:16:57 -129.836337 0.0000 BFGS: 240 16:16:57 -129.836337 0.0000 BFGS: 241 16:16:58 -129.836337 0.0000 BFGS: 242 16:16:58 -129.836337 0.0000 BFGS: 243 16:16:58 -129.836337 0.0000 Minimization converged after 243 steps. Maximum force component: 1.779827161415753e-09 eV/Angstrom Maximum stress component: 2.1897184170968174e-11 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'] basis = [[2.02151940e-04 0.00000000e+00 1.66734051e-01] [9.99797848e-01 1.40703188e-33 8.33265949e-01] [5.00202152e-01 5.00000000e-01 1.66734051e-01] [4.99797848e-01 5.00000000e-01 8.33265949e-01] [4.99797848e-01 1.40703188e-33 3.33265949e-01] [5.00202152e-01 0.00000000e+00 6.66734051e-01] [9.99797848e-01 5.00000000e-01 3.33265949e-01] [2.02151933e-04 5.00000000e-01 6.66734051e-01] [2.50202152e-01 0.00000000e+00 9.16734051e-01] [7.49797848e-01 1.95421095e-33 8.32659494e-02] [7.50202152e-01 5.00000000e-01 9.16734051e-01] [2.49797848e-01 5.00000000e-01 8.32659494e-02] [7.50202152e-01 7.81684378e-35 4.16734051e-01] [2.49797848e-01 0.00000000e+00 5.83265949e-01] [2.50202152e-01 5.00000000e-01 4.16734051e-01] [7.49797848e-01 5.00000000e-01 5.83265949e-01]] cellpar = Cell([[13.637738184677422, 2.4386509336581514e-18, -1.6159974711265404], [3.2163150993307885e-19, 2.46382043492608, -1.7755500265699344e-18], [0.06050151689143991, -2.9007856022157317e-18, 4.267033275330883]]) forces = [[ 7.56959902e-10 -3.98233951e-28 6.93565079e-10] [-7.56959902e-10 3.98233951e-28 -6.93565079e-10] [ 7.56959902e-10 -3.98264320e-28 6.93565079e-10] [-7.56959902e-10 3.98203582e-28 -6.93565079e-10] [-1.51362646e-09 -5.53055194e-28 5.93907680e-10] [ 1.51362646e-09 5.53055194e-28 -5.93907680e-10] [-1.51362646e-09 -5.53055194e-28 5.93907680e-10] [ 1.51362646e-09 5.53030520e-28 -5.93907680e-10] [ 1.45656745e-09 1.05194828e-27 -1.33449396e-09] [-1.45656745e-09 -1.05194828e-27 1.33449396e-09] [ 1.45656745e-09 1.05194828e-27 -1.33449396e-09] [-1.45656745e-09 -1.05194828e-27 1.33449396e-09] [ 1.77982716e-09 1.20187850e-27 -1.50875184e-09] [-1.77982716e-09 -1.20212145e-27 1.50875184e-09] [ 1.77982716e-09 1.20209109e-27 -1.50875184e-09] [-1.77982716e-09 -1.20236441e-27 1.50875184e-09]] stress = [-1.55593684e-11 2.18971842e-11 1.45163283e-12 -3.46393226e-32 4.31293618e-13 2.13099860e-30] energy per atom = -6.82062721362243 =============================================== 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_4i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.