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 09:40:24 -119.786366 2.760701 BFGS: 1 09:40:24 -120.224196 2.253106 BFGS: 2 09:40:24 -120.596318 1.693137 BFGS: 3 09:40:25 -120.839187 1.184892 BFGS: 4 09:40:25 -120.981187 0.698740 BFGS: 5 09:40:25 -121.042600 0.285930 BFGS: 6 09:40:25 -121.051659 0.137165 BFGS: 7 09:40:25 -121.055120 0.077121 BFGS: 8 09:40:25 -121.057381 0.074706 BFGS: 9 09:40:25 -121.058735 0.085133 BFGS: 10 09:40:25 -121.060871 0.096488 BFGS: 11 09:40:25 -121.066981 0.187562 BFGS: 12 09:40:25 -121.080720 0.424210 BFGS: 13 09:40:25 -121.090584 0.603271 BFGS: 14 09:40:25 -121.143008 0.667105 BFGS: 15 09:40:25 -121.194270 0.784099 BFGS: 16 09:40:25 -121.403467 0.548285 BFGS: 17 09:40:25 -121.543152 0.710661 BFGS: 18 09:40:25 -121.778735 0.838907 BFGS: 19 09:40:25 -122.050525 0.967405 BFGS: 20 09:40:26 -122.286595 1.083933 BFGS: 21 09:40:26 -122.497365 1.180322 BFGS: 22 09:40:26 -122.688861 1.257653 BFGS: 23 09:40:26 -122.868256 1.426643 BFGS: 24 09:40:26 -123.037993 1.562321 BFGS: 25 09:40:26 -123.198384 1.602906 BFGS: 26 09:40:26 -123.347197 1.564353 BFGS: 27 09:40:26 -123.481282 1.463713 BFGS: 28 09:40:26 -123.598843 1.373797 BFGS: 29 09:40:26 -123.700599 1.356719 BFGS: 30 09:40:26 -123.786878 1.328074 BFGS: 31 09:40:26 -123.860841 1.291962 BFGS: 32 09:40:26 -123.925444 1.253825 BFGS: 33 09:40:26 -123.983655 1.215996 BFGS: 34 09:40:26 -124.038060 1.181708 BFGS: 35 09:40:26 -124.090964 1.159373 BFGS: 36 09:40:26 -124.142997 1.143498 BFGS: 37 09:40:26 -124.195021 1.127287 BFGS: 38 09:40:26 -124.247625 1.112988 BFGS: 39 09:40:27 -124.301182 1.099010 BFGS: 40 09:40:27 -124.355526 1.086647 BFGS: 41 09:40:27 -124.410865 1.074554 BFGS: 42 09:40:27 -124.466948 1.063555 BFGS: 43 09:40:27 -124.523910 1.052785 BFGS: 44 09:40:27 -124.581518 1.042670 BFGS: 45 09:40:27 -124.639843 1.032733 BFGS: 46 09:40:27 -124.698696 1.023310 BFGS: 47 09:40:27 -124.758264 1.021900 BFGS: 48 09:40:27 -124.818622 1.023415 BFGS: 49 09:40:28 -124.879541 1.056979 BFGS: 50 09:40:28 -124.941259 1.095760 BFGS: 51 09:40:28 -125.004167 1.129631 BFGS: 52 09:40:28 -125.068595 1.158059 BFGS: 53 09:40:28 -125.134778 1.180180 BFGS: 54 09:40:28 -125.202672 1.196534 BFGS: 55 09:40:29 -125.272074 1.207401 BFGS: 56 09:40:29 -125.342624 1.214006 BFGS: 57 09:40:29 -125.413985 1.217011 BFGS: 58 09:40:29 -125.485840 1.217443 BFGS: 59 09:40:29 -125.557881 1.216098 BFGS: 60 09:40:29 -125.630116 1.218136 BFGS: 61 09:40:29 -125.702253 1.235790 BFGS: 62 09:40:29 -125.776103 1.221541 BFGS: 63 09:40:29 -125.849210 1.211836 BFGS: 64 09:40:29 -125.921678 1.202831 BFGS: 65 09:40:29 -125.993559 1.194648 BFGS: 66 09:40:29 -126.064922 1.186840 BFGS: 67 09:40:29 -126.135806 1.179697 BFGS: 68 09:40:30 -126.206240 1.172810 BFGS: 69 09:40:30 -126.276235 1.166160 BFGS: 70 09:40:30 -126.345816 1.159611 BFGS: 71 09:40:30 -126.414997 1.153237 BFGS: 72 09:40:30 -126.483792 1.146958 BFGS: 73 09:40:30 -126.552210 1.140808 BFGS: 74 09:40:30 -126.620260 1.134740 BFGS: 75 09:40:30 -126.687947 1.128768 BFGS: 76 09:40:30 -126.755272 1.122802 BFGS: 77 09:40:30 -126.822237 1.116727 BFGS: 78 09:40:30 -126.888847 1.110643 BFGS: 79 09:40:30 -126.955101 1.104554 BFGS: 80 09:40:30 -127.020997 1.098455 BFGS: 81 09:40:31 -127.086533 1.092339 BFGS: 82 09:40:31 -127.151706 1.086191 BFGS: 83 09:40:31 -127.216512 1.079997 BFGS: 84 09:40:31 -127.280947 1.073736 BFGS: 85 09:40:31 -127.345006 1.067390 BFGS: 86 09:40:31 -127.408679 1.060934 BFGS: 87 09:40:31 -127.471960 1.054346 BFGS: 88 09:40:31 -127.534837 1.047600 BFGS: 89 09:40:31 -127.597298 1.040670 BFGS: 90 09:40:31 -127.659329 1.033524 BFGS: 91 09:40:31 -127.720914 1.026133 BFGS: 92 09:40:31 -127.782035 1.018465 BFGS: 93 09:40:31 -127.842671 1.010489 BFGS: 94 09:40:31 -127.902802 1.002170 BFGS: 95 09:40:31 -127.962401 0.993478 BFGS: 96 09:40:32 -128.021443 0.984379 BFGS: 97 09:40:32 -128.079900 0.974843 BFGS: 98 09:40:32 -128.137741 0.964840 BFGS: 99 09:40:32 -128.194934 0.954342 BFGS: 100 09:40:32 -128.251445 0.943319 BFGS: 101 09:40:32 -128.307239 0.931746 BFGS: 102 09:40:32 -128.362279 0.919596 BFGS: 103 09:40:32 -128.416525 0.906845 BFGS: 104 09:40:32 -128.469940 0.893472 BFGS: 105 09:40:32 -128.522481 0.879454 BFGS: 106 09:40:32 -128.574108 0.864776 BFGS: 107 09:40:32 -128.624778 0.849421 BFGS: 108 09:40:32 -128.674450 0.833378 BFGS: 109 09:40:32 -128.723080 0.816635 BFGS: 110 09:40:32 -128.770625 0.799184 BFGS: 111 09:40:32 -128.817045 0.781021 BFGS: 112 09:40:32 -128.862297 0.762142 BFGS: 113 09:40:32 -128.906340 0.742550 BFGS: 114 09:40:32 -128.949136 0.722253 BFGS: 115 09:40:32 -128.990647 0.701263 BFGS: 116 09:40:32 -129.030837 0.679591 BFGS: 117 09:40:32 -129.069672 0.657253 BFGS: 118 09:40:33 -129.107122 0.634269 BFGS: 119 09:40:33 -129.143159 0.610666 BFGS: 120 09:40:33 -129.177758 0.586476 BFGS: 121 09:40:33 -129.210898 0.561736 BFGS: 122 09:40:33 -129.242564 0.536491 BFGS: 123 09:40:33 -129.272745 0.510789 BFGS: 124 09:40:33 -129.301434 0.484688 BFGS: 125 09:40:33 -129.328631 0.458251 BFGS: 126 09:40:33 -129.354341 0.431548 BFGS: 127 09:40:33 -129.378579 0.404659 BFGS: 128 09:40:33 -129.401362 0.377670 BFGS: 129 09:40:33 -129.422716 0.350677 BFGS: 130 09:40:33 -129.442677 0.323785 BFGS: 131 09:40:33 -129.461283 0.301827 BFGS: 132 09:40:33 -129.478583 0.282216 BFGS: 133 09:40:33 -129.494630 0.263161 BFGS: 134 09:40:33 -129.509483 0.244730 BFGS: 135 09:40:33 -129.523209 0.226984 BFGS: 136 09:40:33 -129.535877 0.209981 BFGS: 137 09:40:34 -129.547561 0.193772 BFGS: 138 09:40:34 -129.558335 0.178400 BFGS: 139 09:40:34 -129.568276 0.163908 BFGS: 140 09:40:34 -129.577458 0.150327 BFGS: 141 09:40:34 -129.585956 0.137679 BFGS: 142 09:40:34 -129.593839 0.125976 BFGS: 143 09:40:34 -129.601179 0.115551 BFGS: 144 09:40:34 -129.608123 0.106816 BFGS: 145 09:40:34 -129.614756 0.098823 BFGS: 146 09:40:34 -129.621091 0.091501 BFGS: 147 09:40:34 -129.627136 0.094655 BFGS: 148 09:40:34 -129.632892 0.098110 BFGS: 149 09:40:34 -129.638352 0.100146 BFGS: 150 09:40:34 -129.643507 0.100926 BFGS: 151 09:40:34 -129.648343 0.100601 BFGS: 152 09:40:34 -129.652848 0.099351 BFGS: 153 09:40:34 -129.657010 0.097346 BFGS: 154 09:40:34 -129.660821 0.094765 BFGS: 155 09:40:34 -129.664276 0.091767 BFGS: 156 09:40:34 -129.667378 0.088507 BFGS: 157 09:40:34 -129.670137 0.085112 BFGS: 158 09:40:34 -129.672567 0.081692 BFGS: 159 09:40:34 -129.674690 0.078330 BFGS: 160 09:40:35 -129.676532 0.075087 BFGS: 161 09:40:35 -129.678119 0.071998 BFGS: 162 09:40:35 -129.679483 0.069081 BFGS: 163 09:40:35 -129.680650 0.066331 BFGS: 164 09:40:35 -129.681650 0.063727 BFGS: 165 09:40:35 -129.682506 0.061233 BFGS: 166 09:40:35 -129.683241 0.058796 BFGS: 167 09:40:35 -129.683871 0.056339 BFGS: 168 09:40:35 -129.684412 0.053761 BFGS: 169 09:40:35 -129.684873 0.050905 BFGS: 170 09:40:35 -129.685266 0.047470 BFGS: 171 09:40:35 -129.685602 0.042654 BFGS: 172 09:40:35 -129.685817 0.038118 BFGS: 173 09:40:35 -129.686051 0.031180 BFGS: 174 09:40:35 -129.686220 0.022958 BFGS: 175 09:40:35 -129.686295 0.017150 BFGS: 176 09:40:35 -129.686335 0.010893 BFGS: 177 09:40:35 -129.686364 0.004526 BFGS: 178 09:40:35 -129.686374 0.001266 BFGS: 179 09:40:35 -129.686376 0.000730 BFGS: 180 09:40:35 -129.686376 0.000740 BFGS: 181 09:40:35 -129.686376 0.000111 BFGS: 182 09:40:35 -129.686376 0.000084 BFGS: 183 09:40:36 -129.686376 0.000018 BFGS: 184 09:40:36 -129.686376 0.000004 BFGS: 185 09:40:36 -129.686376 0.000001 BFGS: 186 09:40:36 -129.686376 0.000000 BFGS: 187 09:40:36 -129.686376 0.000000 BFGS: 188 09:40:36 -129.686376 0.000000 BFGS: 189 09:40:36 -129.686376 0.000000 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.