element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:33:37 -119.786366 2.7607 BFGS: 1 16:33:37 -120.224196 2.2531 BFGS: 2 16:33:37 -120.596318 1.6931 BFGS: 3 16:33:37 -120.839187 1.1849 BFGS: 4 16:33:37 -120.981187 0.6987 BFGS: 5 16:33:37 -121.042600 0.2859 BFGS: 6 16:33:37 -121.051659 0.1372 BFGS: 7 16:33:37 -121.055120 0.0771 BFGS: 8 16:33:37 -121.057381 0.0747 BFGS: 9 16:33:37 -121.058735 0.0851 BFGS: 10 16:33:37 -121.060871 0.0965 BFGS: 11 16:33:38 -121.066981 0.1876 BFGS: 12 16:33:38 -121.080720 0.4242 BFGS: 13 16:33:38 -121.090584 0.6033 BFGS: 14 16:33:38 -121.143008 0.6671 BFGS: 15 16:33:38 -121.194270 0.7841 BFGS: 16 16:33:38 -121.403467 0.5483 BFGS: 17 16:33:38 -121.543152 0.7107 BFGS: 18 16:33:38 -121.778735 0.8389 BFGS: 19 16:33:38 -122.050525 0.9674 BFGS: 20 16:33:38 -122.286595 1.0839 BFGS: 21 16:33:38 -122.497365 1.1803 BFGS: 22 16:33:38 -122.688861 1.2577 BFGS: 23 16:33:38 -122.868256 1.4266 BFGS: 24 16:33:38 -123.037993 1.5623 BFGS: 25 16:33:38 -123.198384 1.6029 BFGS: 26 16:33:38 -123.347197 1.5644 BFGS: 27 16:33:38 -123.481282 1.4637 BFGS: 28 16:33:38 -123.598843 1.3738 BFGS: 29 16:33:39 -123.700599 1.3567 BFGS: 30 16:33:39 -123.786878 1.3281 BFGS: 31 16:33:39 -123.860841 1.2920 BFGS: 32 16:33:39 -123.925444 1.2538 BFGS: 33 16:33:39 -123.983655 1.2160 BFGS: 34 16:33:39 -124.038060 1.1817 BFGS: 35 16:33:39 -124.090964 1.1594 BFGS: 36 16:33:39 -124.142997 1.1435 BFGS: 37 16:33:39 -124.195021 1.1273 BFGS: 38 16:33:39 -124.247625 1.1130 BFGS: 39 16:33:39 -124.301182 1.0990 BFGS: 40 16:33:39 -124.355526 1.0866 BFGS: 41 16:33:39 -124.410865 1.0746 BFGS: 42 16:33:39 -124.466948 1.0636 BFGS: 43 16:33:39 -124.523910 1.0528 BFGS: 44 16:33:39 -124.581518 1.0427 BFGS: 45 16:33:39 -124.639843 1.0327 BFGS: 46 16:33:39 -124.698696 1.0233 BFGS: 47 16:33:39 -124.758264 1.0219 BFGS: 48 16:33:39 -124.818622 1.0234 BFGS: 49 16:33:39 -124.879541 1.0570 BFGS: 50 16:33:39 -124.941259 1.0958 BFGS: 51 16:33:39 -125.004167 1.1296 BFGS: 52 16:33:40 -125.068595 1.1581 BFGS: 53 16:33:40 -125.134778 1.1802 BFGS: 54 16:33:40 -125.202672 1.1965 BFGS: 55 16:33:40 -125.272074 1.2074 BFGS: 56 16:33:40 -125.342624 1.2140 BFGS: 57 16:33:40 -125.413985 1.2170 BFGS: 58 16:33:40 -125.485840 1.2174 BFGS: 59 16:33:40 -125.557881 1.2161 BFGS: 60 16:33:40 -125.630116 1.2181 BFGS: 61 16:33:40 -125.702253 1.2358 BFGS: 62 16:33:40 -125.776103 1.2215 BFGS: 63 16:33:40 -125.849210 1.2118 BFGS: 64 16:33:40 -125.921678 1.2028 BFGS: 65 16:33:40 -125.993559 1.1946 BFGS: 66 16:33:40 -126.064922 1.1868 BFGS: 67 16:33:40 -126.135806 1.1797 BFGS: 68 16:33:40 -126.206240 1.1728 BFGS: 69 16:33:40 -126.276235 1.1662 BFGS: 70 16:33:40 -126.345816 1.1596 BFGS: 71 16:33:40 -126.414997 1.1532 BFGS: 72 16:33:40 -126.483792 1.1470 BFGS: 73 16:33:40 -126.552210 1.1408 BFGS: 74 16:33:40 -126.620260 1.1347 BFGS: 75 16:33:40 -126.687947 1.1288 BFGS: 76 16:33:40 -126.755272 1.1228 BFGS: 77 16:33:41 -126.822237 1.1167 BFGS: 78 16:33:41 -126.888847 1.1106 BFGS: 79 16:33:41 -126.955101 1.1046 BFGS: 80 16:33:41 -127.020997 1.0985 BFGS: 81 16:33:41 -127.086533 1.0923 BFGS: 82 16:33:41 -127.151706 1.0862 BFGS: 83 16:33:41 -127.216512 1.0800 BFGS: 84 16:33:41 -127.280947 1.0737 BFGS: 85 16:33:41 -127.345006 1.0674 BFGS: 86 16:33:41 -127.408679 1.0609 BFGS: 87 16:33:41 -127.471960 1.0543 BFGS: 88 16:33:41 -127.534837 1.0476 BFGS: 89 16:33:41 -127.597298 1.0407 BFGS: 90 16:33:41 -127.659329 1.0335 BFGS: 91 16:33:41 -127.720914 1.0261 BFGS: 92 16:33:41 -127.782035 1.0185 BFGS: 93 16:33:41 -127.842671 1.0105 BFGS: 94 16:33:41 -127.902802 1.0022 BFGS: 95 16:33:41 -127.962401 0.9935 BFGS: 96 16:33:41 -128.021443 0.9844 BFGS: 97 16:33:41 -128.079900 0.9748 BFGS: 98 16:33:41 -128.137741 0.9648 BFGS: 99 16:33:41 -128.194934 0.9543 BFGS: 100 16:33:41 -128.251445 0.9433 BFGS: 101 16:33:41 -128.307239 0.9317 BFGS: 102 16:33:42 -128.362279 0.9196 BFGS: 103 16:33:42 -128.416525 0.9068 BFGS: 104 16:33:42 -128.469940 0.8935 BFGS: 105 16:33:42 -128.522481 0.8795 BFGS: 106 16:33:42 -128.574108 0.8648 BFGS: 107 16:33:42 -128.624778 0.8494 BFGS: 108 16:33:42 -128.674450 0.8334 BFGS: 109 16:33:42 -128.723080 0.8166 BFGS: 110 16:33:42 -128.770625 0.7992 BFGS: 111 16:33:42 -128.817045 0.7810 BFGS: 112 16:33:42 -128.862297 0.7621 BFGS: 113 16:33:42 -128.906340 0.7426 BFGS: 114 16:33:42 -128.949136 0.7223 BFGS: 115 16:33:42 -128.990647 0.7013 BFGS: 116 16:33:42 -129.030837 0.6796 BFGS: 117 16:33:42 -129.069672 0.6573 BFGS: 118 16:33:42 -129.107122 0.6343 BFGS: 119 16:33:42 -129.143159 0.6107 BFGS: 120 16:33:42 -129.177758 0.5865 BFGS: 121 16:33:42 -129.210898 0.5617 BFGS: 122 16:33:42 -129.242564 0.5365 BFGS: 123 16:33:42 -129.272745 0.5108 BFGS: 124 16:33:42 -129.301434 0.4847 BFGS: 125 16:33:42 -129.328631 0.4583 BFGS: 126 16:33:42 -129.354341 0.4315 BFGS: 127 16:33:43 -129.378579 0.4047 BFGS: 128 16:33:43 -129.401362 0.3777 BFGS: 129 16:33:43 -129.422716 0.3507 BFGS: 130 16:33:43 -129.442677 0.3238 BFGS: 131 16:33:43 -129.461283 0.3018 BFGS: 132 16:33:43 -129.478583 0.2822 BFGS: 133 16:33:43 -129.494630 0.2632 BFGS: 134 16:33:43 -129.509483 0.2447 BFGS: 135 16:33:43 -129.523209 0.2270 BFGS: 136 16:33:43 -129.535877 0.2100 BFGS: 137 16:33:43 -129.547561 0.1938 BFGS: 138 16:33:43 -129.558335 0.1784 BFGS: 139 16:33:43 -129.568276 0.1639 BFGS: 140 16:33:43 -129.577458 0.1503 BFGS: 141 16:33:43 -129.585956 0.1377 BFGS: 142 16:33:43 -129.593839 0.1260 BFGS: 143 16:33:43 -129.601179 0.1156 BFGS: 144 16:33:43 -129.608123 0.1068 BFGS: 145 16:33:43 -129.614756 0.0988 BFGS: 146 16:33:43 -129.621091 0.0915 BFGS: 147 16:33:43 -129.627136 0.0947 BFGS: 148 16:33:43 -129.632892 0.0981 BFGS: 149 16:33:43 -129.638352 0.1001 BFGS: 150 16:33:43 -129.643507 0.1009 BFGS: 151 16:33:43 -129.648343 0.1006 BFGS: 152 16:33:43 -129.652848 0.0994 BFGS: 153 16:33:43 -129.657010 0.0973 BFGS: 154 16:33:43 -129.660821 0.0948 BFGS: 155 16:33:44 -129.664276 0.0918 BFGS: 156 16:33:44 -129.667378 0.0885 BFGS: 157 16:33:44 -129.670137 0.0851 BFGS: 158 16:33:44 -129.672567 0.0817 BFGS: 159 16:33:44 -129.674690 0.0783 BFGS: 160 16:33:44 -129.676532 0.0751 BFGS: 161 16:33:44 -129.678119 0.0720 BFGS: 162 16:33:44 -129.679483 0.0691 BFGS: 163 16:33:44 -129.680650 0.0663 BFGS: 164 16:33:44 -129.681650 0.0637 BFGS: 165 16:33:44 -129.682506 0.0612 BFGS: 166 16:33:44 -129.683241 0.0588 BFGS: 167 16:33:44 -129.683871 0.0563 BFGS: 168 16:33:44 -129.684412 0.0538 BFGS: 169 16:33:44 -129.684873 0.0509 BFGS: 170 16:33:44 -129.685266 0.0475 BFGS: 171 16:33:44 -129.685602 0.0427 BFGS: 172 16:33:44 -129.685817 0.0381 BFGS: 173 16:33:44 -129.686051 0.0312 BFGS: 174 16:33:44 -129.686220 0.0230 BFGS: 175 16:33:44 -129.686295 0.0172 BFGS: 176 16:33:44 -129.686335 0.0109 BFGS: 177 16:33:44 -129.686364 0.0045 BFGS: 178 16:33:44 -129.686374 0.0013 BFGS: 179 16:33:44 -129.686376 0.0007 BFGS: 180 16:33:44 -129.686376 0.0007 BFGS: 181 16:33:44 -129.686376 0.0001 BFGS: 182 16:33:44 -129.686376 0.0001 BFGS: 183 16:33:44 -129.686376 0.0000 BFGS: 184 16:33:45 -129.686376 0.0000 BFGS: 185 16:33:45 -129.686376 0.0000 BFGS: 186 16:33:45 -129.686376 0.0000 BFGS: 187 16:33:45 -129.686376 0.0000 BFGS: 188 16:33:45 -129.686376 0.0000 BFGS: 189 16:33:45 -129.686376 0.0000 Minimization converged after 189 steps. Maximum force component: 3.999116191599546e-09 eV/Angstrom Maximum stress component: 1.0194483573266925e-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'] basis = [[1.66557585e-01 1.42262791e-01 0.00000000e+00] [8.33442415e-01 8.57737209e-01 8.35663857e-35] [8.33442415e-01 1.42262791e-01 0.00000000e+00] [1.66557585e-01 8.57737209e-01 1.18457476e-34] [6.66557585e-01 6.42262791e-01 0.00000000e+00] [3.33442415e-01 3.57737209e-01 8.37576370e-35] [3.33442415e-01 6.42262791e-01 0.00000000e+00] [6.66557585e-01 3.57737209e-01 1.24158646e-34] [1.66557585e-01 3.57737209e-01 5.00000000e-01] [8.33442415e-01 6.42262791e-01 5.00000000e-01] [8.33442415e-01 3.57737209e-01 5.00000000e-01] [1.66557585e-01 6.42262791e-01 5.00000000e-01] [6.66557585e-01 8.57737209e-01 5.00000000e-01] [3.33442415e-01 1.42262791e-01 5.00000000e-01] [3.33442415e-01 8.57737209e-01 5.00000000e-01] [6.66557585e-01 1.42262791e-01 5.00000000e-01]] cellpar = Cell([[4.198614787906204, -3.3481725674338706e-35, 0.0], [-9.878098323955056e-35, 13.254970376500237, 0.0], [0.0, 0.0, 2.4257508006395767]]) forces = [[ 3.99911619e-09 -2.61262061e-10 -1.19598748e-31] [-3.99911619e-09 2.61262061e-10 0.00000000e+00] [-3.99911619e-09 -2.61262061e-10 0.00000000e+00] [ 3.99911619e-09 2.61262061e-10 -2.98996871e-32] [ 3.99911619e-09 -2.61262061e-10 -5.97993741e-32] [-3.99911619e-09 2.61262061e-10 5.97993741e-32] [-3.99911619e-09 -2.61262061e-10 -4.48495306e-32] [ 3.99911619e-09 2.61262061e-10 5.97993741e-32] [ 1.02841644e-09 1.76450500e-10 0.00000000e+00] [-1.02841644e-09 -1.76450500e-10 2.24247653e-32] [-1.02841644e-09 1.76450500e-10 -2.98996871e-32] [ 1.02841644e-09 -1.76450500e-10 6.54055655e-33] [ 1.02841644e-09 1.76450500e-10 0.00000000e+00] [-1.02841644e-09 -1.76450500e-10 0.00000000e+00] [-1.02841644e-09 1.76450500e-10 -7.47492177e-32] [ 1.02841644e-09 -1.76450500e-10 0.00000000e+00]] stress = [ 1.01944836e-10 -1.42665163e-11 7.89882218e-11 0.00000000e+00 0.00000000e+00 2.83495152e-32] energy per atom = -6.811254663640902 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_pq, while relaxed is A_oF16_69_m. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.