element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:28:22 -124.221646 2.8161 BFGS: 1 16:28:22 -124.939465 1.7562 BFGS: 2 16:28:22 -125.298173 1.5643 BFGS: 3 16:28:22 -125.715265 1.2956 BFGS: 4 16:28:23 -126.138878 1.1796 BFGS: 5 16:28:23 -126.581311 1.2699 BFGS: 6 16:28:23 -127.011943 1.3045 BFGS: 7 16:28:23 -127.396893 1.3262 BFGS: 8 16:28:24 -127.746786 1.3591 BFGS: 9 16:28:24 -128.066465 1.3796 BFGS: 10 16:28:24 -128.366039 1.4009 BFGS: 11 16:28:25 -128.621307 1.5983 BFGS: 12 16:28:25 -128.806060 1.7473 BFGS: 13 16:28:26 -128.916122 1.7727 BFGS: 14 16:28:26 -128.992878 1.6594 BFGS: 15 16:28:26 -129.086790 1.4753 BFGS: 16 16:28:27 -129.171199 1.2914 BFGS: 17 16:28:27 -129.248606 1.1100 BFGS: 18 16:28:27 -129.318619 0.9284 BFGS: 19 16:28:27 -129.380193 0.7373 BFGS: 20 16:28:28 -129.432676 0.6602 BFGS: 21 16:28:28 -129.476066 0.6505 BFGS: 22 16:28:28 -129.510854 0.6393 BFGS: 23 16:28:28 -129.538099 0.6262 BFGS: 24 16:28:29 -129.559663 0.6111 BFGS: 25 16:28:29 -129.578500 0.5932 BFGS: 26 16:28:29 -129.595867 0.5757 BFGS: 27 16:28:29 -129.614755 0.5585 BFGS: 28 16:28:30 -129.635677 0.5567 BFGS: 29 16:28:30 -129.658361 0.5956 BFGS: 30 16:28:30 -129.682354 0.6208 BFGS: 31 16:28:31 -129.707170 0.6345 BFGS: 32 16:28:31 -129.732324 0.6384 BFGS: 33 16:28:31 -129.757346 0.6339 BFGS: 34 16:28:31 -129.781801 0.6222 BFGS: 35 16:28:32 -129.805308 0.6042 BFGS: 36 16:28:32 -129.827558 0.5809 BFGS: 37 16:28:32 -129.848327 0.5533 BFGS: 38 16:28:32 -129.867480 0.5222 BFGS: 39 16:28:33 -129.884972 0.4884 BFGS: 40 16:28:33 -129.900842 0.4527 BFGS: 41 16:28:33 -129.915198 0.4158 BFGS: 42 16:28:33 -129.928207 0.3856 BFGS: 43 16:28:34 -129.940074 0.4379 BFGS: 44 16:28:34 -129.951026 0.4849 BFGS: 45 16:28:34 -129.961290 0.5261 BFGS: 46 16:28:34 -129.971078 0.5612 BFGS: 47 16:28:35 -129.980574 0.5900 BFGS: 48 16:28:35 -129.989921 0.6125 BFGS: 49 16:28:35 -129.999224 0.6288 BFGS: 50 16:28:35 -130.008551 0.6390 BFGS: 51 16:28:36 -130.017935 0.6435 BFGS: 52 16:28:36 -130.027383 0.6423 BFGS: 53 16:28:36 -130.036879 0.6360 BFGS: 54 16:28:37 -130.046388 0.6246 BFGS: 55 16:28:37 -130.055861 0.6086 BFGS: 56 16:28:37 -130.065237 0.5882 BFGS: 57 16:28:37 -130.074448 0.5638 BFGS: 58 16:28:38 -130.083417 0.5356 BFGS: 59 16:28:38 -130.092066 0.5041 BFGS: 60 16:28:38 -130.100315 0.4693 BFGS: 61 16:28:38 -130.108084 0.4317 BFGS: 62 16:28:39 -130.115296 0.3915 BFGS: 63 16:28:39 -130.121877 0.3489 BFGS: 64 16:28:39 -130.127756 0.3039 BFGS: 65 16:28:39 -130.132865 0.2567 BFGS: 66 16:28:40 -130.137133 0.2071 BFGS: 67 16:28:40 -130.140484 0.1547 BFGS: 68 16:28:40 -130.142822 0.0985 BFGS: 69 16:28:40 -130.143991 0.0354 BFGS: 70 16:28:41 -130.144103 0.0167 BFGS: 71 16:28:41 -130.144175 0.0075 BFGS: 72 16:28:41 -130.144270 0.0039 BFGS: 73 16:28:41 -130.144296 0.0043 BFGS: 74 16:28:42 -130.144301 0.0031 BFGS: 75 16:28:42 -130.144302 0.0018 BFGS: 76 16:28:42 -130.144302 0.0008 BFGS: 77 16:28:42 -130.144303 0.0003 BFGS: 78 16:28:43 -130.144303 0.0000 BFGS: 79 16:28:43 -130.144303 0.0000 BFGS: 80 16:28:43 -130.144303 0.0000 BFGS: 81 16:28:43 -130.144303 0.0000 BFGS: 82 16:28:44 -130.144303 0.0000 BFGS: 83 16:28:44 -130.144303 0.0000 BFGS: 84 16:28:44 -130.144303 0.0000 BFGS: 85 16:28:44 -130.144303 0.0000 BFGS: 86 16:28:45 -130.144303 0.0000 BFGS: 87 16:28:45 -130.144303 0.0000 Minimization converged after 87 steps. Maximum force component: 8.368349625699911e-09 eV/Angstrom Maximum stress component: 1.2263024011830045e-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 = [[0.25 0.25 0.16666667] [0.75 0.75 0.16666667] [0.75 0.25 0.83333333] [0.25 0.75 0.83333333] [0.75 0.75 0.83333333] [0.25 0.25 0.83333333] [0.25 0.75 0.16666667] [0.75 0.25 0.16666667] [1. 0.75 0.66666667] [1. 0.25 0.66666667] [1. 0.75 0.33333333] [1. 0.25 0.33333333] [0.5 0.25 0.66666667] [0.5 0.75 0.66666667] [0.5 0.25 0.33333333] [0.5 0.75 0.33333333]] cellpar = Cell([[4.905064466268816, -8.953084628544364e-37, 0.0], [2.329436942944729e-36, 6.327627863904289, 0.0], [0.0, 0.0, 4.247910435003221]]) forces = [[-4.83676699e-30 8.82842306e-67 -8.36834963e-09] [ 1.20919175e-31 -1.55988070e-31 -8.36834963e-09] [-9.67353399e-31 1.76568461e-67 8.36834963e-09] [ 0.00000000e+00 0.00000000e+00 8.36834963e-09] [-1.06408874e-29 -3.11976140e-31 8.36834963e-09] [ 3.86941360e-30 3.11976140e-31 8.36834963e-09] [-9.67353399e-31 1.76568461e-67 -8.36834963e-09] [ 1.08827257e-30 1.55988070e-31 -8.36834963e-09] [ 4.83676699e-31 -4.05762152e-10 7.96460014e-09] [-4.83676699e-31 4.05762152e-10 7.96460014e-09] [-1.49376254e-46 -4.05762152e-10 -7.96460014e-09] [ 1.49376254e-46 4.05762152e-10 -7.96460014e-09] [ 4.83676699e-31 -4.05762152e-10 7.96460014e-09] [-4.83676699e-31 4.05762152e-10 7.96460014e-09] [-1.49376254e-46 -4.05762152e-10 -7.96460014e-09] [ 1.49376254e-46 4.05762152e-10 -7.96460014e-09]] stress = [-1.22630240e-10 1.05383366e-11 -1.01931948e-10 0.00000000e+00 0.00000000e+00 3.17705547e-33] energy per atom = -0.820293636229736 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:28:50 -119.002939 2.0463 BFGS: 1 16:28:50 -119.607579 1.1445 BFGS: 2 16:28:50 -119.898442 1.0141 BFGS: 3 16:28:51 -119.982219 0.9768 BFGS: 4 16:28:51 -120.087563 0.9199 BFGS: 5 16:28:51 -120.168894 0.8555 BFGS: 6 16:28:51 -120.245143 0.7750 BFGS: 7 16:28:51 -120.311451 0.7079 BFGS: 8 16:28:52 -120.495009 0.5452 BFGS: 9 16:28:52 -120.797641 0.9140 BFGS: 10 16:28:52 -121.408087 1.3224 BFGS: 11 16:28:52 -121.970535 1.0007 BFGS: 12 16:28:52 -122.294500 0.9406 BFGS: 13 16:28:52 -122.653438 0.9721 BFGS: 14 16:28:53 -122.939559 1.0237 BFGS: 15 16:28:53 -123.167417 1.0341 BFGS: 16 16:28:53 -123.345653 1.0150 BFGS: 17 16:28:53 -123.492808 0.9861 BFGS: 18 16:28:53 -123.628394 0.9664 BFGS: 19 16:28:54 -123.764221 0.9606 BFGS: 20 16:28:54 -123.905595 0.9666 BFGS: 21 16:28:54 -124.053882 0.9786 BFGS: 22 16:28:54 -124.208204 0.9873 BFGS: 23 16:28:54 -124.368023 0.9889 BFGS: 24 16:28:55 -124.526262 0.9748 BFGS: 25 16:28:55 -124.683732 0.9337 BFGS: 26 16:28:55 -124.825305 0.9730 BFGS: 27 16:28:55 -124.939014 1.0199 BFGS: 28 16:28:55 -125.033652 1.0370 BFGS: 29 16:28:56 -125.114400 1.0301 BFGS: 30 16:28:56 -125.184084 1.0026 BFGS: 31 16:28:56 -125.244837 0.9562 BFGS: 32 16:28:56 -125.297482 0.8913 BFGS: 33 16:28:56 -125.343226 0.8092 BFGS: 34 16:28:56 -125.382926 0.7108 BFGS: 35 16:28:57 -125.416992 0.5961 BFGS: 36 16:28:57 -125.445879 0.4643 BFGS: 37 16:28:57 -125.469058 0.3186 BFGS: 38 16:28:57 -125.484059 0.1916 BFGS: 39 16:28:57 -125.494250 0.0997 BFGS: 40 16:28:57 -125.500072 0.1004 BFGS: 41 16:28:58 -125.502059 0.1005 BFGS: 42 16:28:58 -125.502975 0.1005 BFGS: 43 16:28:58 -125.503402 0.1002 BFGS: 44 16:28:58 -125.504174 0.0996 BFGS: 45 16:28:58 -125.505379 0.0981 BFGS: 46 16:28:58 -125.507376 0.0951 BFGS: 47 16:28:59 -125.510457 0.0899 BFGS: 48 16:28:59 -125.513702 0.0850 BFGS: 49 16:28:59 -125.517225 0.0802 BFGS: 50 16:28:59 -125.520880 0.0757 BFGS: 51 16:28:59 -125.524499 0.0733 BFGS: 52 16:28:59 -125.527930 0.0775 BFGS: 53 16:28:59 -125.531047 0.0784 BFGS: 54 16:29:00 -125.533763 0.0767 BFGS: 55 16:29:00 -125.536035 0.0733 BFGS: 56 16:29:00 -125.537858 0.0688 BFGS: 57 16:29:00 -125.539264 0.0653 BFGS: 58 16:29:00 -125.540314 0.0746 BFGS: 59 16:29:00 -125.541095 0.0828 BFGS: 60 16:29:01 -125.541711 0.0897 BFGS: 61 16:29:01 -125.542268 0.0950 BFGS: 62 16:29:01 -125.542849 0.0988 BFGS: 63 16:29:01 -125.543493 0.1013 BFGS: 64 16:29:01 -125.544212 0.1028 BFGS: 65 16:29:01 -125.544999 0.1036 BFGS: 66 16:29:02 -125.545842 0.1038 BFGS: 67 16:29:02 -125.546725 0.1037 BFGS: 68 16:29:02 -125.547635 0.1033 BFGS: 69 16:29:02 -125.548559 0.1028 BFGS: 70 16:29:02 -125.549485 0.1022 BFGS: 71 16:29:02 -125.550405 0.1016 BFGS: 72 16:29:03 -125.551331 0.1009 BFGS: 73 16:29:03 -125.552276 0.1001 BFGS: 74 16:29:03 -125.553229 0.0991 BFGS: 75 16:29:03 -125.554177 0.0984 BFGS: 76 16:29:03 -125.555134 0.0976 BFGS: 77 16:29:03 -125.556105 0.0968 BFGS: 78 16:29:03 -125.557094 0.0959 BFGS: 79 16:29:04 -125.558089 0.0950 BFGS: 80 16:29:04 -125.559075 0.0943 BFGS: 81 16:29:04 -125.560058 0.0936 BFGS: 82 16:29:04 -125.561037 0.0930 BFGS: 83 16:29:04 -125.562013 0.0923 BFGS: 84 16:29:04 -125.562987 0.0917 BFGS: 85 16:29:05 -125.563959 0.0911 BFGS: 86 16:29:05 -125.564930 0.0905 BFGS: 87 16:29:05 -125.565900 0.0898 BFGS: 88 16:29:05 -125.566863 0.0891 BFGS: 89 16:29:05 -125.567840 0.0883 BFGS: 90 16:29:05 -125.568844 0.0874 BFGS: 91 16:29:05 -125.569875 0.0864 BFGS: 92 16:29:06 -125.570933 0.0852 BFGS: 93 16:29:06 -125.572019 0.0839 BFGS: 94 16:29:06 -125.573131 0.0824 BFGS: 95 16:29:06 -125.574262 0.0807 BFGS: 96 16:29:06 -125.575408 0.0788 BFGS: 97 16:29:06 -125.576563 0.0768 BFGS: 98 16:29:07 -125.577724 0.0747 BFGS: 99 16:29:07 -125.578885 0.0725 BFGS: 100 16:29:07 -125.580041 0.0702 BFGS: 101 16:29:07 -125.581188 0.0678 BFGS: 102 16:29:07 -125.582323 0.0653 BFGS: 103 16:29:07 -125.583440 0.0628 BFGS: 104 16:29:07 -125.584537 0.0602 BFGS: 105 16:29:08 -125.585610 0.0576 BFGS: 106 16:29:08 -125.586656 0.0550 BFGS: 107 16:29:08 -125.587672 0.0524 BFGS: 108 16:29:08 -125.588656 0.0498 BFGS: 109 16:29:08 -125.589605 0.0472 BFGS: 110 16:29:08 -125.590517 0.0446 BFGS: 111 16:29:08 -125.591392 0.0421 BFGS: 112 16:29:09 -125.592229 0.0397 BFGS: 113 16:29:09 -125.593026 0.0373 BFGS: 114 16:29:09 -125.593784 0.0350 BFGS: 115 16:29:09 -125.594503 0.0328 BFGS: 116 16:29:09 -125.595183 0.0307 BFGS: 117 16:29:09 -125.595827 0.0287 BFGS: 118 16:29:09 -125.596433 0.0268 BFGS: 119 16:29:10 -125.597006 0.0250 BFGS: 120 16:29:10 -125.597551 0.0233 BFGS: 121 16:29:10 -125.598069 0.0218 BFGS: 122 16:29:10 -125.598563 0.0204 BFGS: 123 16:29:10 -125.599033 0.0190 BFGS: 124 16:29:10 -125.599484 0.0179 BFGS: 125 16:29:11 -125.599916 0.0168 BFGS: 126 16:29:11 -125.600333 0.0159 BFGS: 127 16:29:11 -125.600738 0.0151 BFGS: 128 16:29:11 -125.601132 0.0144 BFGS: 129 16:29:11 -125.601519 0.0138 BFGS: 130 16:29:11 -125.601901 0.0133 BFGS: 131 16:29:11 -125.602281 0.0129 BFGS: 132 16:29:12 -125.602660 0.0127 BFGS: 133 16:29:12 -125.603041 0.0124 BFGS: 134 16:29:12 -125.603430 0.0123 BFGS: 135 16:29:12 -125.603834 0.0122 BFGS: 136 16:29:12 -125.604261 0.0121 BFGS: 137 16:29:12 -125.604718 0.0121 BFGS: 138 16:29:12 -125.605204 0.0120 BFGS: 139 16:29:13 -125.605709 0.0119 BFGS: 140 16:29:13 -125.606244 0.0119 BFGS: 141 16:29:13 -125.606814 0.0119 BFGS: 142 16:29:13 -125.607429 0.0120 BFGS: 143 16:29:13 -125.608095 0.0120 BFGS: 144 16:29:13 -125.608784 0.0121 BFGS: 145 16:29:13 -125.609471 0.0121 BFGS: 146 16:29:14 -125.610154 0.0121 BFGS: 147 16:29:14 -125.610837 0.0121 BFGS: 148 16:29:14 -125.611517 0.0120 BFGS: 149 16:29:14 -125.612194 0.0120 BFGS: 150 16:29:14 -125.612868 0.0119 BFGS: 151 16:29:14 -125.613536 0.0118 BFGS: 152 16:29:14 -125.614196 0.0117 BFGS: 153 16:29:15 -125.614824 0.0114 BFGS: 154 16:29:15 -125.615411 0.0110 BFGS: 155 16:29:15 -125.615960 0.0105 BFGS: 156 16:29:15 -125.616472 0.0099 BFGS: 157 16:29:15 -125.616942 0.0092 BFGS: 158 16:29:15 -125.617373 0.0085 BFGS: 159 16:29:15 -125.617766 0.0078 BFGS: 160 16:29:16 -125.618124 0.0070 BFGS: 161 16:29:16 -125.618447 0.0063 BFGS: 162 16:29:16 -125.618739 0.0056 BFGS: 163 16:29:16 -125.618999 0.0049 BFGS: 164 16:29:16 -125.619231 0.0042 BFGS: 165 16:29:16 -125.619436 0.0036 BFGS: 166 16:29:16 -125.619614 0.0030 BFGS: 167 16:29:17 -125.619768 0.0025 BFGS: 168 16:29:17 -125.619901 0.0020 BFGS: 169 16:29:17 -125.620012 0.0015 BFGS: 170 16:29:17 -125.620107 0.0011 BFGS: 171 16:29:17 -125.620186 0.0008 BFGS: 172 16:29:17 -125.620252 0.0006 BFGS: 173 16:29:17 -125.620311 0.0005 BFGS: 174 16:29:18 -125.620357 0.0004 BFGS: 175 16:29:18 -125.620389 0.0003 BFGS: 176 16:29:18 -125.620410 0.0002 BFGS: 177 16:29:18 -125.620422 0.0001 BFGS: 178 16:29:18 -125.620427 0.0001 BFGS: 179 16:29:18 -125.620427 0.0001 BFGS: 180 16:29:18 -125.620427 0.0000 BFGS: 181 16:29:18 -125.620427 0.0000 BFGS: 182 16:29:19 -125.620427 0.0000 BFGS: 183 16:29:19 -125.620427 0.0001 BFGS: 184 16:29:19 -125.620428 0.0003 BFGS: 185 16:29:19 -125.620428 0.0005 BFGS: 186 16:29:19 -125.620428 0.0009 BFGS: 187 16:29:19 -125.620429 0.0012 BFGS: 188 16:29:19 -125.620429 0.0011 BFGS: 189 16:29:20 -125.620430 0.0003 BFGS: 190 16:29:20 -125.620430 0.0001 BFGS: 191 16:29:20 -125.620430 0.0000 BFGS: 192 16:29:20 -125.620430 0.0000 BFGS: 193 16:29:20 -125.620430 0.0000 BFGS: 194 16:29:20 -125.620430 0.0000 BFGS: 195 16:29:20 -125.620430 0.0000 BFGS: 196 16:29:21 -125.620430 0.0000 BFGS: 197 16:29:21 -125.620430 0.0000 Minimization converged after 197 steps. Maximum force component: 5.491818885818414e-10 eV/Angstrom Maximum stress component: 1.0357578174687335e-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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [9.03851199e-17 1.20771984e-01 7.50000000e-01] [9.03851199e-17 8.79228016e-01 7.50000000e-01] [9.03851199e-17 1.20771984e-01 2.50000000e-01] [9.03851199e-17 8.79228016e-01 2.50000000e-01] [5.00000000e-01 6.20771984e-01 7.50000000e-01] [5.00000000e-01 3.79228016e-01 7.50000000e-01] [5.00000000e-01 6.20771984e-01 2.50000000e-01] [5.00000000e-01 3.79228016e-01 2.50000000e-01]] cellpar = Cell([[4.639050067390928, 2.8487595249599327e-36, 0.0], [1.174814554146101e-36, 5.861629314459391, 0.0], [0.0, 0.0, 9.863600861152038]]) forces = [[-5.21305466e-67 -2.60100574e-30 5.46813317e-10] [ 3.43084241e-31 1.73400383e-30 5.46813317e-10] [ 1.85837297e-31 1.15600255e-30 -5.46813317e-10] [ 2.28722827e-31 -1.73400383e-30 -5.46813317e-10] [-5.71807068e-31 -1.73400383e-30 -5.46813317e-10] [-2.28722827e-31 -2.16750478e-30 -5.46813317e-10] [ 4.57445654e-31 -1.73400383e-30 5.46813317e-10] [ 1.71542120e-31 1.73400383e-30 5.46813317e-10] [ 3.85124371e-49 1.92154268e-12 5.49181889e-10] [-3.85124371e-49 -1.92154268e-12 5.49181889e-10] [ 2.28722827e-31 1.92154268e-12 -5.49181889e-10] [-4.57445654e-31 -1.92154268e-12 -5.49181889e-10] [ 3.85124371e-49 1.92154268e-12 5.49181889e-10] [-3.85124371e-49 -1.92154268e-12 5.49181889e-10] [ 2.28722827e-31 1.92154268e-12 -5.49181889e-10] [-4.57445654e-31 -1.92154268e-12 -5.49181889e-10]] stress = [ 1.03575782e-10 3.61718034e-11 -5.13446133e-13 0.00000000e+00 0.00000000e+00 -9.18469925e-48] energy per atom = -0.5375516189428957 =============================================== 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_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_oC8_65_eg. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.