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 09:37:36 -117.679512 3.812237 BFGS: 1 09:37:36 -118.949883 2.746081 BFGS: 2 09:37:36 -119.465622 1.957935 BFGS: 3 09:37:36 -119.735532 1.366372 BFGS: 4 09:37:36 -119.916587 0.880576 BFGS: 5 09:37:36 -120.058606 0.693208 BFGS: 6 09:37:37 -120.182052 0.588905 BFGS: 7 09:37:37 -120.296926 0.582440 BFGS: 8 09:37:37 -120.413383 0.966637 BFGS: 9 09:37:37 -120.538966 1.383251 BFGS: 10 09:37:37 -120.669824 1.794782 BFGS: 11 09:37:37 -120.806267 2.038352 BFGS: 12 09:37:37 -121.055917 1.734432 BFGS: 13 09:37:37 -121.281970 1.513920 BFGS: 14 09:37:37 -121.514769 1.724180 BFGS: 15 09:37:37 -121.762407 1.914834 BFGS: 16 09:37:37 -122.023606 2.049027 BFGS: 17 09:37:37 -122.296507 2.125119 BFGS: 18 09:37:37 -122.578610 2.102574 BFGS: 19 09:37:37 -122.866315 1.997439 BFGS: 20 09:37:37 -123.155518 1.873618 BFGS: 21 09:37:37 -123.446326 2.130161 BFGS: 22 09:37:37 -123.707079 2.396754 BFGS: 23 09:37:38 -123.884379 2.325739 BFGS: 24 09:37:38 -124.095467 2.171006 BFGS: 25 09:37:38 -124.315277 1.908973 BFGS: 26 09:37:38 -124.517114 1.706373 BFGS: 27 09:37:38 -124.691362 1.589070 BFGS: 28 09:37:38 -124.834417 1.493648 BFGS: 29 09:37:38 -124.946951 1.410274 BFGS: 30 09:37:38 -125.038227 1.344155 BFGS: 31 09:37:38 -125.116749 1.295421 BFGS: 32 09:37:38 -125.188696 1.257894 BFGS: 33 09:37:38 -125.256975 1.226904 BFGS: 34 09:37:38 -125.323322 1.200688 BFGS: 35 09:37:38 -125.388579 1.177651 BFGS: 36 09:37:38 -125.453073 1.156810 BFGS: 37 09:37:38 -125.517002 1.137493 BFGS: 38 09:37:38 -125.580464 1.119245 BFGS: 39 09:37:38 -125.643521 1.101761 BFGS: 40 09:37:38 -125.706231 1.117548 BFGS: 41 09:37:38 -125.768655 1.156839 BFGS: 42 09:37:38 -125.830763 1.191259 BFGS: 43 09:37:38 -125.892706 1.221200 BFGS: 44 09:37:38 -125.954426 1.260830 BFGS: 45 09:37:39 -126.016055 1.302537 BFGS: 46 09:37:39 -126.077563 1.341488 BFGS: 47 09:37:39 -126.138957 1.377842 BFGS: 48 09:37:39 -126.200226 1.411761 BFGS: 49 09:37:39 -126.261364 1.443396 BFGS: 50 09:37:39 -126.322361 1.472882 BFGS: 51 09:37:39 -126.383207 1.500339 BFGS: 52 09:37:39 -126.443894 1.525883 BFGS: 53 09:37:39 -126.504415 1.549625 BFGS: 54 09:37:39 -126.564759 1.571666 BFGS: 55 09:37:39 -126.624918 1.592102 BFGS: 56 09:37:39 -126.684881 1.611021 BFGS: 57 09:37:39 -126.744638 1.628507 BFGS: 58 09:37:39 -126.804180 1.644639 BFGS: 59 09:37:39 -126.863496 1.659494 BFGS: 60 09:37:39 -126.922576 1.673142 BFGS: 61 09:37:39 -126.981410 1.685649 BFGS: 62 09:37:39 -127.039990 1.697075 BFGS: 63 09:37:39 -127.098304 1.707432 BFGS: 64 09:37:39 -127.156339 1.716795 BFGS: 65 09:37:39 -127.214089 1.725244 BFGS: 66 09:37:39 -127.271547 1.732821 BFGS: 67 09:37:39 -127.328704 1.739569 BFGS: 68 09:37:40 -127.385551 1.745523 BFGS: 69 09:37:40 -127.442081 1.750718 BFGS: 70 09:37:40 -127.498286 1.755183 BFGS: 71 09:37:40 -127.554159 1.758944 BFGS: 72 09:37:40 -127.609693 1.762023 BFGS: 73 09:37:40 -127.664879 1.764438 BFGS: 74 09:37:40 -127.719712 1.766201 BFGS: 75 09:37:40 -127.774183 1.767325 BFGS: 76 09:37:40 -127.828286 1.767816 BFGS: 77 09:37:40 -127.882013 1.767681 BFGS: 78 09:37:40 -127.935357 1.766913 BFGS: 79 09:37:40 -127.988309 1.765521 BFGS: 80 09:37:40 -128.040862 1.763502 BFGS: 81 09:37:40 -128.093007 1.760853 BFGS: 82 09:37:40 -128.144736 1.757564 BFGS: 83 09:37:40 -128.196041 1.753625 BFGS: 84 09:37:40 -128.246912 1.749022 BFGS: 85 09:37:40 -128.297339 1.743739 BFGS: 86 09:37:40 -128.347314 1.737760 BFGS: 87 09:37:40 -128.396823 1.731066 BFGS: 88 09:37:40 -128.445858 1.723636 BFGS: 89 09:37:40 -128.494404 1.715108 BFGS: 90 09:37:40 -128.542436 1.705204 BFGS: 91 09:37:40 -128.589927 1.694446 BFGS: 92 09:37:41 -128.636867 1.682792 BFGS: 93 09:37:41 -128.683236 1.670215 BFGS: 94 09:37:41 -128.729021 1.656674 BFGS: 95 09:37:41 -128.774202 1.642140 BFGS: 96 09:37:41 -128.818762 1.626569 BFGS: 97 09:37:41 -128.862683 1.609842 BFGS: 98 09:37:41 -128.905952 1.591938 BFGS: 99 09:37:41 -128.948516 1.572956 BFGS: 100 09:37:41 -128.990382 1.552787 BFGS: 101 09:37:41 -129.031502 1.531434 BFGS: 102 09:37:41 -129.071880 1.508789 BFGS: 103 09:37:41 -129.111465 1.484855 BFGS: 104 09:37:41 -129.150254 1.459542 BFGS: 105 09:37:41 -129.188196 1.432852 BFGS: 106 09:37:41 -129.225286 1.404683 BFGS: 107 09:37:41 -129.261471 1.375032 BFGS: 108 09:37:41 -129.296745 1.343787 BFGS: 109 09:37:41 -129.331055 1.310539 BFGS: 110 09:37:41 -129.364372 1.275631 BFGS: 111 09:37:41 -129.396653 1.239082 BFGS: 112 09:37:41 -129.427871 1.200804 BFGS: 113 09:37:41 -129.457987 1.160759 BFGS: 114 09:37:41 -129.486970 1.118872 BFGS: 115 09:37:42 -129.514777 1.075102 BFGS: 116 09:37:42 -129.541377 1.029377 BFGS: 117 09:37:42 -129.566726 0.981663 BFGS: 118 09:37:42 -129.590794 0.931888 BFGS: 119 09:37:42 -129.613536 0.880016 BFGS: 120 09:37:42 -129.634922 0.825958 BFGS: 121 09:37:42 -129.654908 0.769722 BFGS: 122 09:37:42 -129.673473 0.711230 BFGS: 123 09:37:42 -129.690574 0.650484 BFGS: 124 09:37:42 -129.706196 0.587404 BFGS: 125 09:37:42 -129.720305 0.521993 BFGS: 126 09:37:42 -129.732899 0.454152 BFGS: 127 09:37:42 -129.743956 0.383894 BFGS: 128 09:37:42 -129.753499 0.311083 BFGS: 129 09:37:42 -129.761538 0.301928 BFGS: 130 09:37:42 -129.768157 0.323734 BFGS: 131 09:37:42 -129.773465 0.339587 BFGS: 132 09:37:42 -129.777801 0.346357 BFGS: 133 09:37:42 -129.781794 0.329240 BFGS: 134 09:37:42 -129.786026 0.284534 BFGS: 135 09:37:42 -129.793086 0.184054 BFGS: 136 09:37:42 -129.797224 0.132834 BFGS: 137 09:37:42 -129.798977 0.067328 BFGS: 138 09:37:42 -129.799201 0.049715 BFGS: 139 09:37:43 -129.799323 0.049869 BFGS: 140 09:37:43 -129.799789 0.049990 BFGS: 141 09:37:43 -129.800652 0.049451 BFGS: 142 09:37:43 -129.802433 0.100278 BFGS: 143 09:37:43 -129.804077 0.131145 BFGS: 144 09:37:43 -129.805752 0.146876 BFGS: 145 09:37:43 -129.807429 0.152784 BFGS: 146 09:37:43 -129.809061 0.151548 BFGS: 147 09:37:43 -129.810610 0.145215 BFGS: 148 09:37:43 -129.812045 0.135183 BFGS: 149 09:37:43 -129.813345 0.122573 BFGS: 150 09:37:43 -129.814494 0.108229 BFGS: 151 09:37:43 -129.815485 0.092838 BFGS: 152 09:37:43 -129.816316 0.076954 BFGS: 153 09:37:43 -129.816989 0.061041 BFGS: 154 09:37:43 -129.817512 0.045500 BFGS: 155 09:37:43 -129.817895 0.030695 BFGS: 156 09:37:43 -129.818153 0.016964 BFGS: 157 09:37:43 -129.818299 0.005558 BFGS: 158 09:37:43 -129.818354 0.005064 BFGS: 159 09:37:43 -129.818358 0.005080 BFGS: 160 09:37:43 -129.818360 0.002962 BFGS: 161 09:37:44 -129.818361 0.000818 BFGS: 162 09:37:44 -129.818361 0.000119 BFGS: 163 09:37:44 -129.818361 0.000047 BFGS: 164 09:37:44 -129.818361 0.000022 BFGS: 165 09:37:44 -129.818361 0.000015 BFGS: 166 09:37:44 -129.818361 0.000018 BFGS: 167 09:37:44 -129.818361 0.000021 BFGS: 168 09:37:44 -129.818361 0.000026 BFGS: 169 09:37:44 -129.818361 0.000040 BFGS: 170 09:37:44 -129.818361 0.000097 BFGS: 171 09:37:44 -129.818361 0.000519 BFGS: 172 09:37:44 -129.818361 0.001284 BFGS: 173 09:37:44 -129.818363 0.005968 BFGS: 174 09:37:44 -129.818369 0.010995 BFGS: 175 09:37:44 -129.818386 0.015494 BFGS: 176 09:37:44 -129.818418 0.020104 BFGS: 177 09:37:44 -129.818468 0.024272 BFGS: 178 09:37:44 -129.818540 0.028355 BFGS: 179 09:37:44 -129.818638 0.032117 BFGS: 180 09:37:44 -129.818774 0.035602 BFGS: 181 09:37:44 -129.818990 0.038103 BFGS: 182 09:37:44 -129.819291 0.040603 BFGS: 183 09:37:45 -129.819679 0.042441 BFGS: 184 09:37:45 -129.820142 0.044162 BFGS: 185 09:37:45 -129.820669 0.045582 BFGS: 186 09:37:45 -129.821249 0.046759 BFGS: 187 09:37:45 -129.821872 0.047666 BFGS: 188 09:37:45 -129.822531 0.048427 BFGS: 189 09:37:45 -129.823218 0.048906 BFGS: 190 09:37:45 -129.823924 0.049082 BFGS: 191 09:37:45 -129.824639 0.049015 BFGS: 192 09:37:45 -129.825354 0.048684 BFGS: 193 09:37:45 -129.826060 0.048082 BFGS: 194 09:37:45 -129.826752 0.047178 BFGS: 195 09:37:45 -129.827420 0.046003 BFGS: 196 09:37:45 -129.828058 0.044545 BFGS: 197 09:37:45 -129.828662 0.042842 BFGS: 198 09:37:45 -129.829225 0.041085 BFGS: 199 09:37:45 -129.829744 0.039058 BFGS: 200 09:37:45 -129.830212 0.036775 BFGS: 201 09:37:45 -129.830624 0.034250 BFGS: 202 09:37:45 -129.830976 0.031505 BFGS: 203 09:37:45 -129.831263 0.028554 BFGS: 204 09:37:45 -129.831481 0.025426 BFGS: 205 09:37:45 -129.831627 0.022149 BFGS: 206 09:37:45 -129.831697 0.018788 BFGS: 207 09:37:45 -129.831705 0.017610 BFGS: 208 09:37:45 -129.831707 0.017627 BFGS: 209 09:37:45 -129.831715 0.018226 BFGS: 210 09:37:46 -129.831724 0.019081 BFGS: 211 09:37:46 -129.831759 0.021643 BFGS: 212 09:37:46 -129.831839 0.024721 BFGS: 213 09:37:46 -129.832060 0.031646 BFGS: 214 09:37:46 -129.832322 0.035581 BFGS: 215 09:37:46 -129.832607 0.038438 BFGS: 216 09:37:46 -129.832906 0.040325 BFGS: 217 09:37:46 -129.833212 0.041887 BFGS: 218 09:37:46 -129.833522 0.042766 BFGS: 219 09:37:46 -129.833833 0.043298 BFGS: 220 09:37:46 -129.834140 0.043330 BFGS: 221 09:37:46 -129.834441 0.042994 BFGS: 222 09:37:46 -129.834733 0.042082 BFGS: 223 09:37:46 -129.835011 0.040776 BFGS: 224 09:37:46 -129.835272 0.038513 BFGS: 225 09:37:46 -129.835514 0.035793 BFGS: 226 09:37:46 -129.835732 0.032179 BFGS: 227 09:37:46 -129.835923 0.027864 BFGS: 228 09:37:46 -129.836084 0.022515 BFGS: 229 09:37:46 -129.836209 0.016135 BFGS: 230 09:37:46 -129.836291 0.008197 BFGS: 231 09:37:46 -129.836322 0.002779 BFGS: 232 09:37:46 -129.836331 0.001675 BFGS: 233 09:37:46 -129.836337 0.000505 BFGS: 234 09:37:46 -129.836337 0.000267 BFGS: 235 09:37:46 -129.836337 0.000085 BFGS: 236 09:37:46 -129.836337 0.000036 BFGS: 237 09:37:46 -129.836337 0.000019 BFGS: 238 09:37:46 -129.836337 0.000004 BFGS: 239 09:37:46 -129.836337 0.000002 BFGS: 240 09:37:46 -129.836337 0.000000 BFGS: 241 09:37:47 -129.836337 0.000000 BFGS: 242 09:37:47 -129.836337 0.000000 BFGS: 243 09:37:47 -129.836337 0.000000 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.