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 15:38:02 -124.221646 2.816089 BFGS: 1 15:38:03 -124.939465 1.756249 BFGS: 2 15:38:03 -125.298173 1.564263 BFGS: 3 15:38:03 -125.715265 1.295597 BFGS: 4 15:38:03 -126.138878 1.179613 BFGS: 5 15:38:04 -126.581311 1.269878 BFGS: 6 15:38:04 -127.011943 1.304531 BFGS: 7 15:38:04 -127.396893 1.326194 BFGS: 8 15:38:05 -127.746786 1.359108 BFGS: 9 15:38:05 -128.066465 1.379553 BFGS: 10 15:38:05 -128.366039 1.400918 BFGS: 11 15:38:06 -128.621307 1.598322 BFGS: 12 15:38:06 -128.806060 1.747264 BFGS: 13 15:38:06 -128.916122 1.772712 BFGS: 14 15:38:07 -128.992878 1.659375 BFGS: 15 15:38:07 -129.086790 1.475274 BFGS: 16 15:38:08 -129.171199 1.291434 BFGS: 17 15:38:08 -129.248606 1.109951 BFGS: 18 15:38:08 -129.318619 0.928436 BFGS: 19 15:38:08 -129.380193 0.737339 BFGS: 20 15:38:09 -129.432676 0.660243 BFGS: 21 15:38:09 -129.476066 0.650515 BFGS: 22 15:38:09 -129.510854 0.639255 BFGS: 23 15:38:09 -129.538099 0.626248 BFGS: 24 15:38:10 -129.559663 0.611077 BFGS: 25 15:38:10 -129.578500 0.593169 BFGS: 26 15:38:10 -129.595867 0.575703 BFGS: 27 15:38:10 -129.614755 0.558545 BFGS: 28 15:38:11 -129.635677 0.556713 BFGS: 29 15:38:11 -129.658361 0.595637 BFGS: 30 15:38:11 -129.682354 0.620761 BFGS: 31 15:38:12 -129.707170 0.634450 BFGS: 32 15:38:12 -129.732324 0.638393 BFGS: 33 15:38:12 -129.757346 0.633918 BFGS: 34 15:38:12 -129.781801 0.622166 BFGS: 35 15:38:13 -129.805308 0.604174 BFGS: 36 15:38:13 -129.827558 0.580913 BFGS: 37 15:38:13 -129.848327 0.553297 BFGS: 38 15:38:13 -129.867480 0.522192 BFGS: 39 15:38:14 -129.884972 0.488410 BFGS: 40 15:38:14 -129.900842 0.452707 BFGS: 41 15:38:14 -129.915198 0.415785 BFGS: 42 15:38:14 -129.928207 0.385581 BFGS: 43 15:38:15 -129.940074 0.437921 BFGS: 44 15:38:15 -129.951026 0.484913 BFGS: 45 15:38:15 -129.961290 0.526102 BFGS: 46 15:38:15 -129.971078 0.561179 BFGS: 47 15:38:16 -129.980574 0.589981 BFGS: 48 15:38:16 -129.989921 0.612482 BFGS: 49 15:38:16 -129.999224 0.628771 BFGS: 50 15:38:17 -130.008551 0.639019 BFGS: 51 15:38:17 -130.017935 0.643453 BFGS: 52 15:38:17 -130.027383 0.642339 BFGS: 53 15:38:17 -130.036879 0.635959 BFGS: 54 15:38:18 -130.046388 0.624609 BFGS: 55 15:38:18 -130.055861 0.608594 BFGS: 56 15:38:18 -130.065237 0.588220 BFGS: 57 15:38:18 -130.074448 0.563800 BFGS: 58 15:38:19 -130.083417 0.535644 BFGS: 59 15:38:19 -130.092066 0.504056 BFGS: 60 15:38:19 -130.100315 0.469332 BFGS: 61 15:38:19 -130.108084 0.431744 BFGS: 62 15:38:20 -130.115296 0.391530 BFGS: 63 15:38:20 -130.121877 0.348885 BFGS: 64 15:38:20 -130.127756 0.303936 BFGS: 65 15:38:20 -130.132865 0.256713 BFGS: 66 15:38:21 -130.137133 0.207097 BFGS: 67 15:38:21 -130.140484 0.154702 BFGS: 68 15:38:21 -130.142822 0.098529 BFGS: 69 15:38:21 -130.143991 0.035375 BFGS: 70 15:38:22 -130.144103 0.016730 BFGS: 71 15:38:22 -130.144175 0.007514 BFGS: 72 15:38:22 -130.144270 0.003906 BFGS: 73 15:38:22 -130.144296 0.004293 BFGS: 74 15:38:23 -130.144301 0.003101 BFGS: 75 15:38:23 -130.144302 0.001803 BFGS: 76 15:38:23 -130.144302 0.000826 BFGS: 77 15:38:23 -130.144303 0.000310 BFGS: 78 15:38:24 -130.144303 0.000037 BFGS: 79 15:38:24 -130.144303 0.000004 BFGS: 80 15:38:24 -130.144303 0.000001 BFGS: 81 15:38:24 -130.144303 0.000000 BFGS: 82 15:38:25 -130.144303 0.000000 BFGS: 83 15:38:25 -130.144303 0.000000 BFGS: 84 15:38:25 -130.144303 0.000000 BFGS: 85 15:38:25 -130.144303 0.000000 BFGS: 86 15:38:26 -130.144303 0.000000 BFGS: 87 15:38:26 -130.144303 0.000000 Minimization converged after 87 steps. Maximum force component: 8.368299098255807e-09 eV/Angstrom Maximum stress component: 1.2263070618213e-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([[4.905064466268815, -5.927210886871105e-36, 0.0], [-1.3376142215949565e-35, 6.327627863904269, 0.0], [0.0, 0.0, 4.247910435003219]]) forces = [[ 3.86941360e-30 3.11976140e-31 -8.36829910e-09] [-4.83676699e-30 -7.79940351e-32 -8.36829910e-09] [ 1.20919175e-29 3.11976140e-31 8.36829910e-09] [-9.67353399e-30 -2.33982105e-31 8.36829910e-09] [-7.25515049e-30 3.11976140e-31 8.36829910e-09] [ 5.80412039e-30 -3.11976140e-31 8.36829910e-09] [-7.73882719e-30 9.35148989e-66 -8.36829910e-09] [ 8.70618059e-30 -3.11976140e-31 -8.36829910e-09] [ 8.58028859e-46 -4.05893361e-10 7.96456905e-09] [-8.58028859e-46 4.05893361e-10 7.96456905e-09] [ 4.83676699e-31 -4.05893361e-10 -7.96456905e-09] [-4.83676699e-31 4.05893361e-10 -7.96456905e-09] [ 8.58028859e-46 -4.05893361e-10 7.96456905e-09] [-8.58028859e-46 4.05893361e-10 7.96456905e-09] [ 8.58028859e-46 -4.05893361e-10 -7.96456905e-09] [-8.58028859e-46 4.05893361e-10 -7.96456905e-09]] stress = [-1.22630706e-10 1.05375494e-11 -1.01934095e-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 15:38:31 -119.002939 2.046338 BFGS: 1 15:38:31 -119.607579 1.144542 BFGS: 2 15:38:32 -119.898442 1.014065 BFGS: 3 15:38:32 -119.982219 0.976795 BFGS: 4 15:38:32 -120.087563 0.919923 BFGS: 5 15:38:32 -120.168894 0.855528 BFGS: 6 15:38:32 -120.245143 0.775041 BFGS: 7 15:38:32 -120.311451 0.707921 BFGS: 8 15:38:33 -120.495009 0.545168 BFGS: 9 15:38:33 -120.797641 0.913954 BFGS: 10 15:38:33 -121.408087 1.322384 BFGS: 11 15:38:33 -121.970535 1.000711 BFGS: 12 15:38:33 -122.294500 0.940605 BFGS: 13 15:38:34 -122.653438 0.972127 BFGS: 14 15:38:34 -122.939559 1.023671 BFGS: 15 15:38:34 -123.167417 1.034089 BFGS: 16 15:38:34 -123.345653 1.015030 BFGS: 17 15:38:34 -123.492808 0.986102 BFGS: 18 15:38:35 -123.628394 0.966360 BFGS: 19 15:38:35 -123.764221 0.960583 BFGS: 20 15:38:35 -123.905595 0.966626 BFGS: 21 15:38:35 -124.053882 0.978614 BFGS: 22 15:38:35 -124.208204 0.987298 BFGS: 23 15:38:36 -124.368023 0.988883 BFGS: 24 15:38:36 -124.526262 0.974831 BFGS: 25 15:38:36 -124.683732 0.933655 BFGS: 26 15:38:36 -124.825305 0.972991 BFGS: 27 15:38:36 -124.939014 1.019853 BFGS: 28 15:38:37 -125.033652 1.037023 BFGS: 29 15:38:37 -125.114400 1.030097 BFGS: 30 15:38:37 -125.184084 1.002645 BFGS: 31 15:38:37 -125.244837 0.956182 BFGS: 32 15:38:37 -125.297482 0.891342 BFGS: 33 15:38:38 -125.343226 0.809177 BFGS: 34 15:38:38 -125.382926 0.710793 BFGS: 35 15:38:38 -125.416992 0.596115 BFGS: 36 15:38:38 -125.445879 0.464282 BFGS: 37 15:38:38 -125.469058 0.318635 BFGS: 38 15:38:38 -125.484059 0.191594 BFGS: 39 15:38:39 -125.494250 0.099695 BFGS: 40 15:38:39 -125.500072 0.100358 BFGS: 41 15:38:39 -125.502059 0.100515 BFGS: 42 15:38:39 -125.502975 0.100466 BFGS: 43 15:38:39 -125.503402 0.100244 BFGS: 44 15:38:39 -125.504174 0.099556 BFGS: 45 15:38:40 -125.505379 0.098097 BFGS: 46 15:38:40 -125.507376 0.095104 BFGS: 47 15:38:40 -125.510457 0.089948 BFGS: 48 15:38:40 -125.513702 0.084983 BFGS: 49 15:38:40 -125.517225 0.080228 BFGS: 50 15:38:40 -125.520880 0.075705 BFGS: 51 15:38:40 -125.524499 0.073350 BFGS: 52 15:38:41 -125.527930 0.077518 BFGS: 53 15:38:41 -125.531047 0.078357 BFGS: 54 15:38:41 -125.533763 0.076715 BFGS: 55 15:38:41 -125.536035 0.073323 BFGS: 56 15:38:41 -125.537858 0.068802 BFGS: 57 15:38:41 -125.539264 0.065287 BFGS: 58 15:38:42 -125.540314 0.074623 BFGS: 59 15:38:42 -125.541095 0.082849 BFGS: 60 15:38:42 -125.541711 0.089692 BFGS: 61 15:38:42 -125.542268 0.094985 BFGS: 62 15:38:42 -125.542849 0.098776 BFGS: 63 15:38:42 -125.543493 0.101293 BFGS: 64 15:38:43 -125.544212 0.102816 BFGS: 65 15:38:43 -125.544999 0.103598 BFGS: 66 15:38:43 -125.545842 0.103844 BFGS: 67 15:38:43 -125.546725 0.103714 BFGS: 68 15:38:43 -125.547635 0.103336 BFGS: 69 15:38:43 -125.548559 0.102808 BFGS: 70 15:38:44 -125.549485 0.102209 BFGS: 71 15:38:44 -125.550405 0.101598 BFGS: 72 15:38:44 -125.551331 0.100902 BFGS: 73 15:38:44 -125.552276 0.100060 BFGS: 74 15:38:44 -125.553229 0.099128 BFGS: 75 15:38:44 -125.554177 0.098374 BFGS: 76 15:38:44 -125.555134 0.097615 BFGS: 77 15:38:45 -125.556105 0.096806 BFGS: 78 15:38:45 -125.557094 0.095949 BFGS: 79 15:38:45 -125.558089 0.095024 BFGS: 80 15:38:45 -125.559075 0.094269 BFGS: 81 15:38:45 -125.560058 0.093592 BFGS: 82 15:38:45 -125.561037 0.092952 BFGS: 83 15:38:46 -125.562013 0.092330 BFGS: 84 15:38:46 -125.562987 0.091714 BFGS: 85 15:38:46 -125.563959 0.091097 BFGS: 86 15:38:46 -125.564930 0.090472 BFGS: 87 15:38:46 -125.565900 0.089832 BFGS: 88 15:38:46 -125.566863 0.089099 BFGS: 89 15:38:47 -125.567840 0.088323 BFGS: 90 15:38:47 -125.568844 0.087449 BFGS: 91 15:38:47 -125.569875 0.086427 BFGS: 92 15:38:47 -125.570933 0.085246 BFGS: 93 15:38:47 -125.572019 0.083892 BFGS: 94 15:38:47 -125.573131 0.082360 BFGS: 95 15:38:47 -125.574262 0.080659 BFGS: 96 15:38:48 -125.575408 0.078805 BFGS: 97 15:38:48 -125.576563 0.076812 BFGS: 98 15:38:48 -125.577724 0.074697 BFGS: 99 15:38:48 -125.578885 0.072472 BFGS: 100 15:38:48 -125.580041 0.070154 BFGS: 101 15:38:48 -125.581188 0.067754 BFGS: 102 15:38:48 -125.582323 0.065287 BFGS: 103 15:38:49 -125.583440 0.062765 BFGS: 104 15:38:49 -125.584537 0.060200 BFGS: 105 15:38:49 -125.585610 0.057607 BFGS: 106 15:38:49 -125.586656 0.054996 BFGS: 107 15:38:49 -125.587672 0.052381 BFGS: 108 15:38:49 -125.588656 0.049774 BFGS: 109 15:38:49 -125.589605 0.047187 BFGS: 110 15:38:50 -125.590517 0.044634 BFGS: 111 15:38:50 -125.591392 0.042125 BFGS: 112 15:38:50 -125.592229 0.039674 BFGS: 113 15:38:50 -125.593026 0.037291 BFGS: 114 15:38:50 -125.593784 0.034987 BFGS: 115 15:38:50 -125.594503 0.032773 BFGS: 116 15:38:51 -125.595183 0.030658 BFGS: 117 15:38:51 -125.595827 0.028651 BFGS: 118 15:38:51 -125.596433 0.026758 BFGS: 119 15:38:51 -125.597006 0.024980 BFGS: 120 15:38:51 -125.597551 0.023319 BFGS: 121 15:38:51 -125.598069 0.021776 BFGS: 122 15:38:51 -125.598563 0.020352 BFGS: 123 15:38:52 -125.599033 0.019049 BFGS: 124 15:38:52 -125.599484 0.017869 BFGS: 125 15:38:52 -125.599916 0.016811 BFGS: 126 15:38:52 -125.600333 0.015875 BFGS: 127 15:38:52 -125.600738 0.015061 BFGS: 128 15:38:52 -125.601132 0.014364 BFGS: 129 15:38:52 -125.601519 0.013780 BFGS: 130 15:38:53 -125.601901 0.013305 BFGS: 131 15:38:53 -125.602281 0.012931 BFGS: 132 15:38:53 -125.602660 0.012651 BFGS: 133 15:38:53 -125.603041 0.012447 BFGS: 134 15:38:53 -125.603430 0.012300 BFGS: 135 15:38:53 -125.603834 0.012196 BFGS: 136 15:38:53 -125.604261 0.012126 BFGS: 137 15:38:54 -125.604718 0.012075 BFGS: 138 15:38:54 -125.605204 0.012000 BFGS: 139 15:38:54 -125.605709 0.011944 BFGS: 140 15:38:54 -125.606244 0.011919 BFGS: 141 15:38:54 -125.606814 0.011926 BFGS: 142 15:38:54 -125.607429 0.011966 BFGS: 143 15:38:54 -125.608095 0.012025 BFGS: 144 15:38:55 -125.608784 0.012078 BFGS: 145 15:38:55 -125.609471 0.012109 BFGS: 146 15:38:55 -125.610154 0.012103 BFGS: 147 15:38:55 -125.610837 0.012071 BFGS: 148 15:38:55 -125.611517 0.012024 BFGS: 149 15:38:55 -125.612194 0.011964 BFGS: 150 15:38:55 -125.612868 0.011891 BFGS: 151 15:38:56 -125.613536 0.011803 BFGS: 152 15:38:56 -125.614196 0.011673 BFGS: 153 15:38:56 -125.614824 0.011414 BFGS: 154 15:38:56 -125.615411 0.011008 BFGS: 155 15:38:56 -125.615960 0.010489 BFGS: 156 15:38:56 -125.616472 0.009898 BFGS: 157 15:38:56 -125.616942 0.009233 BFGS: 158 15:38:57 -125.617373 0.008507 BFGS: 159 15:38:57 -125.617766 0.007758 BFGS: 160 15:38:57 -125.618124 0.007007 BFGS: 161 15:38:57 -125.618447 0.006269 BFGS: 162 15:38:57 -125.618739 0.005553 BFGS: 163 15:38:57 -125.618999 0.004865 BFGS: 164 15:38:57 -125.619231 0.004210 BFGS: 165 15:38:58 -125.619436 0.003590 BFGS: 166 15:38:58 -125.619614 0.003010 BFGS: 167 15:38:58 -125.619768 0.002471 BFGS: 168 15:38:58 -125.619901 0.001976 BFGS: 169 15:38:58 -125.620012 0.001530 BFGS: 170 15:38:58 -125.620107 0.001136 BFGS: 171 15:38:58 -125.620186 0.000798 BFGS: 172 15:38:58 -125.620252 0.000560 BFGS: 173 15:38:59 -125.620311 0.000515 BFGS: 174 15:38:59 -125.620357 0.000404 BFGS: 175 15:38:59 -125.620389 0.000308 BFGS: 176 15:38:59 -125.620410 0.000223 BFGS: 177 15:38:59 -125.620422 0.000146 BFGS: 178 15:38:59 -125.620427 0.000107 BFGS: 179 15:38:59 -125.620427 0.000060 BFGS: 180 15:39:00 -125.620427 0.000024 BFGS: 181 15:39:00 -125.620427 0.000026 BFGS: 182 15:39:00 -125.620427 0.000047 BFGS: 183 15:39:00 -125.620427 0.000128 BFGS: 184 15:39:00 -125.620428 0.000267 BFGS: 185 15:39:00 -125.620428 0.000507 BFGS: 186 15:39:00 -125.620428 0.000871 BFGS: 187 15:39:00 -125.620429 0.001190 BFGS: 188 15:39:01 -125.620429 0.001077 BFGS: 189 15:39:01 -125.620430 0.000348 BFGS: 190 15:39:01 -125.620430 0.000130 BFGS: 191 15:39:01 -125.620430 0.000036 BFGS: 192 15:39:01 -125.620430 0.000020 BFGS: 193 15:39:01 -125.620430 0.000010 BFGS: 194 15:39:01 -125.620430 0.000001 BFGS: 195 15:39:02 -125.620430 0.000000 BFGS: 196 15:39:02 -125.620430 0.000000 BFGS: 197 15:39:02 -125.620430 0.000000 Minimization converged after 197 steps. Maximum force component: 6.175119251262367e-10 eV/Angstrom Maximum stress component: 1.0356595622259782e-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([[4.639050067390923, -3.9597982171627735e-37, 0.0], [-2.5274239513302853e-37, 5.861629314459372, 0.0], [0.0, 0.0, 9.863600861153238]]) forces = [[-9.14891309e-30 -5.20201148e-30 6.15134686e-10] [-2.74467393e-30 -3.46800766e-30 6.15134686e-10] [-5.03190220e-30 -1.06930236e-29 -6.15134686e-10] [ 9.14891309e-30 -7.80932502e-67 -6.15134686e-10] [ 5.48934785e-30 2.31200510e-30 -6.15134686e-10] [ 9.14891309e-31 3.46800766e-30 -6.15134686e-10] [-7.31913047e-30 -3.46800766e-30 6.15134686e-10] [-6.40423916e-30 4.33500957e-30 6.15134686e-10] [-4.92355026e-50 1.14187517e-12 6.17511925e-10] [ 4.92355026e-50 -1.14187517e-12 6.17511925e-10] [-4.92355026e-50 1.14187517e-12 -6.17511925e-10] [ 4.92355026e-50 -1.14187517e-12 -6.17511925e-10] [-4.92355026e-50 1.14187517e-12 6.17511925e-10] [ 4.92355026e-50 -1.14187517e-12 6.17511925e-10] [-4.92355026e-50 1.14187517e-12 -6.17511925e-10] [ 4.92355026e-50 -1.14187517e-12 -6.17511925e-10]] stress = [ 1.03565956e-10 3.61753246e-11 -5.13314840e-13 0.00000000e+00 0.00000000e+00 -9.06573552e-34] energy per atom = -0.5375516189428993 =============================================== 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.