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 16:26:40 -117.679512 3.812237 BFGS: 1 16:26:41 -118.949883 2.746081 BFGS: 2 16:26:41 -119.465622 1.957935 BFGS: 3 16:26:41 -119.735532 1.366372 BFGS: 4 16:26:41 -119.916587 0.880576 BFGS: 5 16:26:42 -120.058606 0.693208 BFGS: 6 16:26:42 -120.182052 0.588905 BFGS: 7 16:26:43 -120.296926 0.582440 BFGS: 8 16:26:43 -120.413383 0.966637 BFGS: 9 16:26:44 -120.538966 1.383251 BFGS: 10 16:26:44 -120.669824 1.794782 BFGS: 11 16:26:45 -120.806267 2.038352 BFGS: 12 16:26:45 -121.055917 1.734432 BFGS: 13 16:26:46 -121.281970 1.513920 BFGS: 14 16:26:46 -121.514769 1.724180 BFGS: 15 16:26:46 -121.762407 1.914834 BFGS: 16 16:26:47 -122.023606 2.049027 BFGS: 17 16:26:47 -122.296507 2.125119 BFGS: 18 16:26:47 -122.578610 2.102574 BFGS: 19 16:26:48 -122.866315 1.997439 BFGS: 20 16:26:48 -123.155518 1.873618 BFGS: 21 16:26:49 -123.446326 2.130161 BFGS: 22 16:26:49 -123.707079 2.396754 BFGS: 23 16:26:50 -123.884379 2.325739 BFGS: 24 16:26:50 -124.095467 2.171006 BFGS: 25 16:26:50 -124.315277 1.908973 BFGS: 26 16:26:51 -124.517114 1.706373 BFGS: 27 16:26:52 -124.691362 1.589070 BFGS: 28 16:26:52 -124.834417 1.493648 BFGS: 29 16:26:53 -124.946951 1.410274 BFGS: 30 16:26:53 -125.038227 1.344155 BFGS: 31 16:26:53 -125.116749 1.295421 BFGS: 32 16:26:54 -125.188696 1.257894 BFGS: 33 16:26:54 -125.256975 1.226904 BFGS: 34 16:26:55 -125.323322 1.200688 BFGS: 35 16:26:55 -125.388579 1.177651 BFGS: 36 16:26:55 -125.453073 1.156810 BFGS: 37 16:26:55 -125.517002 1.137493 BFGS: 38 16:26:56 -125.580464 1.119245 BFGS: 39 16:26:56 -125.643521 1.101761 BFGS: 40 16:26:56 -125.706231 1.117548 BFGS: 41 16:26:56 -125.768655 1.156839 BFGS: 42 16:26:57 -125.830763 1.191259 BFGS: 43 16:26:57 -125.892706 1.221200 BFGS: 44 16:26:57 -125.954426 1.260830 BFGS: 45 16:26:57 -126.016055 1.302537 BFGS: 46 16:26:58 -126.077563 1.341488 BFGS: 47 16:26:58 -126.138957 1.377842 BFGS: 48 16:26:58 -126.200226 1.411761 BFGS: 49 16:26:58 -126.261364 1.443396 BFGS: 50 16:26:59 -126.322361 1.472882 BFGS: 51 16:26:59 -126.383207 1.500339 BFGS: 52 16:26:59 -126.443894 1.525883 BFGS: 53 16:26:59 -126.504415 1.549625 BFGS: 54 16:26:59 -126.564759 1.571666 BFGS: 55 16:27:00 -126.624918 1.592102 BFGS: 56 16:27:00 -126.684881 1.611021 BFGS: 57 16:27:00 -126.744638 1.628507 BFGS: 58 16:27:00 -126.804180 1.644639 BFGS: 59 16:27:00 -126.863496 1.659494 BFGS: 60 16:27:01 -126.922576 1.673142 BFGS: 61 16:27:01 -126.981410 1.685649 BFGS: 62 16:27:01 -127.039990 1.697075 BFGS: 63 16:27:01 -127.098304 1.707432 BFGS: 64 16:27:01 -127.156339 1.716795 BFGS: 65 16:27:01 -127.214089 1.725244 BFGS: 66 16:27:01 -127.271547 1.732821 BFGS: 67 16:27:01 -127.328704 1.739569 BFGS: 68 16:27:01 -127.385551 1.745523 BFGS: 69 16:27:01 -127.442081 1.750718 BFGS: 70 16:27:02 -127.498286 1.755183 BFGS: 71 16:27:02 -127.554159 1.758944 BFGS: 72 16:27:02 -127.609693 1.762023 BFGS: 73 16:27:02 -127.664879 1.764438 BFGS: 74 16:27:02 -127.719712 1.766201 BFGS: 75 16:27:02 -127.774183 1.767325 BFGS: 76 16:27:02 -127.828286 1.767816 BFGS: 77 16:27:02 -127.882013 1.767681 BFGS: 78 16:27:03 -127.935357 1.766913 BFGS: 79 16:27:03 -127.988309 1.765521 BFGS: 80 16:27:03 -128.040862 1.763502 BFGS: 81 16:27:03 -128.093007 1.760853 BFGS: 82 16:27:03 -128.144736 1.757564 BFGS: 83 16:27:03 -128.196041 1.753625 BFGS: 84 16:27:03 -128.246912 1.749022 BFGS: 85 16:27:04 -128.297339 1.743739 BFGS: 86 16:27:04 -128.347314 1.737760 BFGS: 87 16:27:04 -128.396823 1.731066 BFGS: 88 16:27:04 -128.445858 1.723636 BFGS: 89 16:27:04 -128.494404 1.715108 BFGS: 90 16:27:04 -128.542436 1.705204 BFGS: 91 16:27:04 -128.589927 1.694446 BFGS: 92 16:27:05 -128.636867 1.682792 BFGS: 93 16:27:05 -128.683236 1.670215 BFGS: 94 16:27:05 -128.729021 1.656674 BFGS: 95 16:27:05 -128.774202 1.642140 BFGS: 96 16:27:05 -128.818762 1.626569 BFGS: 97 16:27:05 -128.862683 1.609842 BFGS: 98 16:27:05 -128.905952 1.591938 BFGS: 99 16:27:05 -128.948516 1.572956 BFGS: 100 16:27:05 -128.990382 1.552787 BFGS: 101 16:27:06 -129.031502 1.531434 BFGS: 102 16:27:06 -129.071880 1.508789 BFGS: 103 16:27:06 -129.111465 1.484855 BFGS: 104 16:27:06 -129.150254 1.459542 BFGS: 105 16:27:07 -129.188196 1.432852 BFGS: 106 16:27:07 -129.225286 1.404683 BFGS: 107 16:27:07 -129.261471 1.375032 BFGS: 108 16:27:07 -129.296745 1.343787 BFGS: 109 16:27:08 -129.331055 1.310539 BFGS: 110 16:27:08 -129.364372 1.275631 BFGS: 111 16:27:08 -129.396653 1.239082 BFGS: 112 16:27:08 -129.427871 1.200804 BFGS: 113 16:27:08 -129.457987 1.160759 BFGS: 114 16:27:08 -129.486970 1.118872 BFGS: 115 16:27:08 -129.514777 1.075102 BFGS: 116 16:27:08 -129.541377 1.029377 BFGS: 117 16:27:08 -129.566726 0.981663 BFGS: 118 16:27:08 -129.590794 0.931888 BFGS: 119 16:27:09 -129.613536 0.880016 BFGS: 120 16:27:09 -129.634922 0.825958 BFGS: 121 16:27:09 -129.654908 0.769722 BFGS: 122 16:27:09 -129.673473 0.711230 BFGS: 123 16:27:09 -129.690574 0.650484 BFGS: 124 16:27:09 -129.706196 0.587404 BFGS: 125 16:27:10 -129.720305 0.521993 BFGS: 126 16:27:10 -129.732899 0.454152 BFGS: 127 16:27:10 -129.743956 0.383894 BFGS: 128 16:27:10 -129.753499 0.311083 BFGS: 129 16:27:10 -129.761538 0.301928 BFGS: 130 16:27:10 -129.768157 0.323734 BFGS: 131 16:27:10 -129.773465 0.339587 BFGS: 132 16:27:11 -129.777801 0.346357 BFGS: 133 16:27:11 -129.781794 0.329240 BFGS: 134 16:27:11 -129.786026 0.284534 BFGS: 135 16:27:11 -129.793086 0.184054 BFGS: 136 16:27:11 -129.797224 0.132834 BFGS: 137 16:27:11 -129.798977 0.067328 BFGS: 138 16:27:11 -129.799201 0.049715 BFGS: 139 16:27:11 -129.799323 0.049869 BFGS: 140 16:27:11 -129.799789 0.049990 BFGS: 141 16:27:11 -129.800652 0.049451 BFGS: 142 16:27:11 -129.802433 0.100278 BFGS: 143 16:27:11 -129.804077 0.131145 BFGS: 144 16:27:12 -129.805752 0.146876 BFGS: 145 16:27:12 -129.807429 0.152784 BFGS: 146 16:27:12 -129.809061 0.151548 BFGS: 147 16:27:12 -129.810610 0.145215 BFGS: 148 16:27:12 -129.812045 0.135183 BFGS: 149 16:27:12 -129.813345 0.122573 BFGS: 150 16:27:12 -129.814494 0.108229 BFGS: 151 16:27:12 -129.815485 0.092838 BFGS: 152 16:27:12 -129.816316 0.076954 BFGS: 153 16:27:12 -129.816989 0.061041 BFGS: 154 16:27:12 -129.817512 0.045500 BFGS: 155 16:27:12 -129.817895 0.030695 BFGS: 156 16:27:12 -129.818153 0.016964 BFGS: 157 16:27:13 -129.818299 0.005558 BFGS: 158 16:27:13 -129.818354 0.005064 BFGS: 159 16:27:13 -129.818358 0.005080 BFGS: 160 16:27:13 -129.818360 0.002962 BFGS: 161 16:27:13 -129.818361 0.000818 BFGS: 162 16:27:13 -129.818361 0.000119 BFGS: 163 16:27:13 -129.818361 0.000047 BFGS: 164 16:27:13 -129.818361 0.000022 BFGS: 165 16:27:13 -129.818361 0.000015 BFGS: 166 16:27:13 -129.818361 0.000018 BFGS: 167 16:27:13 -129.818361 0.000021 BFGS: 168 16:27:13 -129.818361 0.000026 BFGS: 169 16:27:14 -129.818361 0.000040 BFGS: 170 16:27:14 -129.818361 0.000097 BFGS: 171 16:27:14 -129.818361 0.000519 BFGS: 172 16:27:14 -129.818361 0.001284 BFGS: 173 16:27:14 -129.818363 0.005968 BFGS: 174 16:27:14 -129.818369 0.010995 BFGS: 175 16:27:14 -129.818386 0.015494 BFGS: 176 16:27:14 -129.818418 0.020104 BFGS: 177 16:27:14 -129.818468 0.024272 BFGS: 178 16:27:14 -129.818540 0.028355 BFGS: 179 16:27:14 -129.818638 0.032117 BFGS: 180 16:27:14 -129.818774 0.035602 BFGS: 181 16:27:15 -129.818990 0.038103 BFGS: 182 16:27:15 -129.819291 0.040603 BFGS: 183 16:27:15 -129.819679 0.042441 BFGS: 184 16:27:15 -129.820142 0.044161 BFGS: 185 16:27:15 -129.820669 0.045582 BFGS: 186 16:27:15 -129.821249 0.046759 BFGS: 187 16:27:15 -129.821872 0.047666 BFGS: 188 16:27:15 -129.822531 0.048427 BFGS: 189 16:27:15 -129.823218 0.048906 BFGS: 190 16:27:15 -129.823924 0.049082 BFGS: 191 16:27:15 -129.824639 0.049015 BFGS: 192 16:27:15 -129.825354 0.048684 BFGS: 193 16:27:15 -129.826060 0.048082 BFGS: 194 16:27:16 -129.826752 0.047178 BFGS: 195 16:27:16 -129.827420 0.046003 BFGS: 196 16:27:16 -129.828058 0.044545 BFGS: 197 16:27:16 -129.828662 0.042842 BFGS: 198 16:27:16 -129.829225 0.041085 BFGS: 199 16:27:16 -129.829744 0.039058 BFGS: 200 16:27:16 -129.830212 0.036775 BFGS: 201 16:27:16 -129.830624 0.034250 BFGS: 202 16:27:16 -129.830976 0.031505 BFGS: 203 16:27:16 -129.831263 0.028554 BFGS: 204 16:27:16 -129.831481 0.025426 BFGS: 205 16:27:16 -129.831627 0.022149 BFGS: 206 16:27:16 -129.831697 0.018788 BFGS: 207 16:27:16 -129.831705 0.017610 BFGS: 208 16:27:16 -129.831707 0.017627 BFGS: 209 16:27:16 -129.831715 0.018226 BFGS: 210 16:27:16 -129.831724 0.019081 BFGS: 211 16:27:16 -129.831759 0.021643 BFGS: 212 16:27:16 -129.831839 0.024721 BFGS: 213 16:27:17 -129.832060 0.031646 BFGS: 214 16:27:17 -129.832322 0.035581 BFGS: 215 16:27:17 -129.832607 0.038438 BFGS: 216 16:27:17 -129.832906 0.040325 BFGS: 217 16:27:17 -129.833212 0.041887 BFGS: 218 16:27:17 -129.833522 0.042766 BFGS: 219 16:27:17 -129.833833 0.043298 BFGS: 220 16:27:17 -129.834140 0.043329 BFGS: 221 16:27:17 -129.834441 0.042994 BFGS: 222 16:27:17 -129.834733 0.042082 BFGS: 223 16:27:17 -129.835011 0.040776 BFGS: 224 16:27:17 -129.835272 0.038513 BFGS: 225 16:27:17 -129.835514 0.035793 BFGS: 226 16:27:17 -129.835732 0.032179 BFGS: 227 16:27:17 -129.835923 0.027864 BFGS: 228 16:27:17 -129.836084 0.022515 BFGS: 229 16:27:17 -129.836209 0.016134 BFGS: 230 16:27:18 -129.836291 0.008196 BFGS: 231 16:27:18 -129.836322 0.002779 BFGS: 232 16:27:18 -129.836331 0.001674 BFGS: 233 16:27:18 -129.836337 0.000505 BFGS: 234 16:27:18 -129.836337 0.000267 BFGS: 235 16:27:18 -129.836337 0.000085 BFGS: 236 16:27:18 -129.836337 0.000036 BFGS: 237 16:27:18 -129.836337 0.000019 BFGS: 238 16:27:18 -129.836337 0.000004 BFGS: 239 16:27:18 -129.836337 0.000002 BFGS: 240 16:27:18 -129.836337 0.000000 BFGS: 241 16:27:18 -129.836337 0.000000 BFGS: 242 16:27:18 -129.836337 0.000000 BFGS: 243 16:27:19 -129.836337 0.000000 Minimization converged after 243 steps. Maximum force component: 1.7796895667100653e-09 eV/Angstrom Maximum stress component: 2.1898944571446176e-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 1.96984463e-32 8.33265949e-01] [5.00202152e-01 5.00000000e-01 1.66734051e-01] [4.99797848e-01 5.00000000e-01 8.33265949e-01] [4.99797848e-01 0.00000000e+00 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 1.09435813e-33 9.16734051e-01] [7.49797848e-01 0.00000000e+00 8.32659494e-02] [7.50202152e-01 5.00000000e-01 9.16734051e-01] [2.49797848e-01 5.00000000e-01 8.32659494e-02] [7.50202152e-01 0.00000000e+00 4.16734051e-01] [2.49797848e-01 5.00278002e-33 5.83265949e-01] [2.50202152e-01 5.00000000e-01 4.16734051e-01] [7.49797848e-01 5.00000000e-01 5.83265949e-01]] cellpar = Cell([[13.637738190806642, 1.7865269026586287e-17, -1.6159974194015572], [3.539127036540136e-18, 2.46382043492608, -1.7246679615123558e-18], [0.06050150070744537, -9.392008877868016e-19, 4.267033275560355]]) forces = [[ 7.56857448e-10 8.04868744e-28 6.93450484e-10] [-7.56857448e-10 -8.04868744e-28 -6.93450484e-10] [ 7.56857448e-10 8.04868744e-28 6.93450484e-10] [-7.56857448e-10 -8.04868744e-28 -6.93450484e-10] [-1.51346040e-09 -2.08138150e-27 5.93836586e-10] [ 1.51346040e-09 2.08138150e-27 -5.93836586e-10] [-1.51346040e-09 -2.08138150e-27 5.93836586e-10] [ 1.51346040e-09 2.08138150e-27 -5.93836586e-10] [ 1.45646781e-09 2.18481019e-27 -1.33447393e-09] [-1.45646781e-09 -2.18481019e-27 1.33447393e-09] [ 1.45646781e-09 2.18481019e-27 -1.33447393e-09] [-1.45646781e-09 -2.18481019e-27 1.33447393e-09] [ 1.77968957e-09 2.64059590e-27 -1.50861910e-09] [-1.77968957e-09 -2.64059590e-27 1.50861910e-09] [ 1.77968957e-09 2.64059590e-27 -1.50861910e-09] [-1.77968957e-09 -2.64059590e-27 1.50861910e-09]] stress = [-1.55575653e-11 2.18989446e-11 1.45391486e-12 -3.80470778e-31 4.31082438e-13 2.34462622e-29] energy per atom = -6.8206272136224335 =============================================== 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.