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_2019v1_C__MO_584345505904_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 09:40:05 -123.112591 2.415635 BFGS: 1 09:40:05 -123.716501 1.280878 BFGS: 2 09:40:06 -124.066561 1.166111 BFGS: 3 09:40:06 -124.434704 1.318493 BFGS: 4 09:40:06 -124.829331 1.815002 BFGS: 5 09:40:07 -125.223138 2.311085 BFGS: 6 09:40:07 -125.582339 2.768230 BFGS: 7 09:40:08 -125.931081 3.057650 BFGS: 8 09:40:08 -126.347063 3.160646 BFGS: 9 09:40:08 -126.782691 3.110584 BFGS: 10 09:40:09 -127.202470 2.969810 BFGS: 11 09:40:09 -127.605562 2.684131 BFGS: 12 09:40:10 -128.035874 2.082670 BFGS: 13 09:40:10 -128.437787 1.096603 BFGS: 14 09:40:10 -128.596411 1.078015 BFGS: 15 09:40:11 -128.651482 1.060926 BFGS: 16 09:40:11 -128.727759 1.021275 BFGS: 17 09:40:12 -128.790811 0.980584 BFGS: 18 09:40:13 -128.851078 0.939213 BFGS: 19 09:40:14 -128.909508 0.897310 BFGS: 20 09:40:14 -128.965815 0.855117 BFGS: 21 09:40:15 -129.019539 0.812990 BFGS: 22 09:40:15 -129.070288 0.771424 BFGS: 23 09:40:16 -129.117819 0.730962 BFGS: 24 09:40:16 -129.162032 0.692030 BFGS: 25 09:40:16 -129.202947 0.654874 BFGS: 26 09:40:17 -129.240662 0.619613 BFGS: 27 09:40:19 -129.275324 0.586291 BFGS: 28 09:40:21 -129.307114 0.554922 BFGS: 29 09:40:22 -129.336226 0.525489 BFGS: 30 09:40:23 -129.362858 0.497942 BFGS: 31 09:40:25 -129.387204 0.472199 BFGS: 32 09:40:27 -129.409451 0.448154 BFGS: 33 09:40:28 -129.429776 0.425687 BFGS: 34 09:40:28 -129.448345 0.404671 BFGS: 35 09:40:29 -129.465311 0.384986 BFGS: 36 09:40:30 -129.480820 0.366518 BFGS: 37 09:40:31 -129.495008 0.349165 BFGS: 38 09:40:31 -129.508006 0.352379 BFGS: 39 09:40:32 -129.519936 0.361944 BFGS: 40 09:40:33 -129.530918 0.370654 BFGS: 41 09:40:33 -129.541069 0.378467 BFGS: 42 09:40:34 -129.550501 0.385316 BFGS: 43 09:40:35 -129.559323 0.391116 BFGS: 44 09:40:36 -129.567639 0.395760 BFGS: 45 09:40:36 -129.575550 0.399129 BFGS: 46 09:40:37 -129.583149 0.401093 BFGS: 47 09:40:37 -129.590522 0.401514 BFGS: 48 09:40:37 -129.597746 0.400249 BFGS: 49 09:40:38 -129.604887 0.397159 BFGS: 50 09:40:38 -129.612000 0.392107 BFGS: 51 09:40:39 -129.619129 0.384969 BFGS: 52 09:40:39 -129.626308 0.375635 BFGS: 53 09:40:40 -129.633561 0.364009 BFGS: 54 09:40:40 -129.640913 0.350024 BFGS: 55 09:40:40 -129.648372 0.339639 BFGS: 56 09:40:41 -129.655941 0.361914 BFGS: 57 09:40:41 -129.663615 0.383110 BFGS: 58 09:40:42 -129.671387 0.402988 BFGS: 59 09:40:42 -129.679249 0.421075 BFGS: 60 09:40:42 -129.687188 0.436971 BFGS: 61 09:40:43 -129.695182 0.450414 BFGS: 62 09:40:43 -129.703210 0.461026 BFGS: 63 09:40:43 -129.711247 0.468488 BFGS: 64 09:40:44 -129.719262 0.472600 BFGS: 65 09:40:44 -129.727215 0.473224 BFGS: 66 09:40:44 -129.735070 0.471188 BFGS: 67 09:40:45 -129.742805 0.465991 BFGS: 68 09:40:45 -129.750379 0.457412 BFGS: 69 09:40:46 -129.757759 0.445345 BFGS: 70 09:40:46 -129.764904 0.429751 BFGS: 71 09:40:46 -129.771771 0.410546 BFGS: 72 09:40:47 -129.778316 0.387561 BFGS: 73 09:40:47 -129.784484 0.360569 BFGS: 74 09:40:47 -129.790215 0.329130 BFGS: 75 09:40:47 -129.795441 0.292417 BFGS: 76 09:40:48 -129.800080 0.248813 BFGS: 77 09:40:48 -129.804020 0.194694 BFGS: 78 09:40:48 -129.807063 0.137145 BFGS: 79 09:40:49 -129.808310 0.114884 BFGS: 80 09:40:49 -129.809727 0.070128 BFGS: 81 09:40:49 -129.810560 0.026775 BFGS: 82 09:40:50 -129.810761 0.010583 BFGS: 83 09:40:50 -129.810804 0.008432 BFGS: 84 09:40:50 -129.810840 0.007600 BFGS: 85 09:40:50 -129.810887 0.007470 BFGS: 86 09:40:51 -129.810921 0.005451 BFGS: 87 09:40:51 -129.810930 0.001592 BFGS: 88 09:40:51 -129.810931 0.000326 BFGS: 89 09:40:52 -129.810931 0.000124 BFGS: 90 09:40:52 -129.810931 0.000047 BFGS: 91 09:40:52 -129.810931 0.000043 BFGS: 92 09:40:52 -129.810931 0.000028 BFGS: 93 09:40:53 -129.810931 0.000011 BFGS: 94 09:40:53 -129.810931 0.000002 BFGS: 95 09:40:53 -129.810931 0.000000 BFGS: 96 09:40:53 -129.810931 0.000000 BFGS: 97 09:40:53 -129.810931 0.000000 Minimization converged after 97 steps. Maximum force component: 6.518220573648759e-09 eV/Angstrom Maximum stress component: 1.0969809771171404e-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([[4.915236222351298, 2.4390589189067812e-36, 0.0], [-7.764574268108503e-36, 6.774588506064571, 0.0], [0.0, 0.0, 4.256719434459322]]) forces = [[-1.93871885e-30 1.50305851e-30 -6.51822057e-09] [-1.93871885e-30 -1.56568594e-30 -6.51822057e-09] [-3.87743770e-30 1.08554225e-30 6.51822057e-09] [-1.93871885e-30 -1.33605201e-30 6.51822057e-09] [-2.42339856e-30 8.35032503e-31 6.51822057e-09] [-1.16323131e-29 -1.33605201e-30 6.51822057e-09] [ 1.93871885e-30 3.34013001e-30 -6.51822057e-09] [ 8.72423482e-30 -3.00611701e-30 -6.51822057e-09] [ 4.26110800e-46 -3.71781533e-10 9.65171524e-10] [-4.26110800e-46 3.71781533e-10 9.65171524e-10] [ 4.26110800e-46 -3.71781533e-10 -9.65171524e-10] [-4.26110800e-46 3.71781533e-10 -9.65171524e-10] [ 4.26110800e-46 -3.71781533e-10 9.65171524e-10] [-4.26110800e-46 3.71781533e-10 9.65171524e-10] [ 4.26110800e-46 -3.71781533e-10 -9.65171524e-10] [-4.26110800e-46 3.71781533e-10 -9.65171524e-10]] stress = [-1.03240396e-10 -5.75742037e-12 1.09698098e-10 0.00000000e+00 0.00000000e+00 -1.05791702e-46] energy per atom = -0.7188326785296466 =============================================== ==== 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 09:40:59 -118.358358 0.138083 BFGS: 1 09:40:59 -118.362482 0.134632 BFGS: 2 09:40:59 -118.413495 0.146672 BFGS: 3 09:40:59 -118.499843 0.291389 BFGS: 4 09:41:00 -118.684505 0.563434 BFGS: 5 09:41:00 -119.008303 1.027532 BFGS: 6 09:41:00 -119.466178 1.284042 BFGS: 7 09:41:00 -119.620260 2.109769 BFGS: 8 09:41:00 -120.490221 0.810602 BFGS: 9 09:41:01 -120.638666 0.681560 BFGS: 10 09:41:01 -120.689750 0.624512 BFGS: 11 09:41:01 -120.836309 0.640510 BFGS: 12 09:41:01 -120.956930 0.994550 BFGS: 13 09:41:01 -121.405132 1.379498 BFGS: 14 09:41:02 -121.633935 2.209664 BFGS: 15 09:41:02 -121.791735 2.091756 BFGS: 16 09:41:02 -122.055869 1.831507 BFGS: 17 09:41:02 -122.279378 1.557711 BFGS: 18 09:41:03 -122.464962 1.303153 BFGS: 19 09:41:03 -122.619194 1.083063 BFGS: 20 09:41:03 -122.750068 0.912478 BFGS: 21 09:41:03 -122.865532 0.796349 BFGS: 22 09:41:04 -122.971275 0.726997 BFGS: 23 09:41:04 -123.072638 0.706686 BFGS: 24 09:41:04 -123.178340 0.744860 BFGS: 25 09:41:04 -123.300780 0.766800 BFGS: 26 09:41:04 -123.428276 0.655204 BFGS: 27 09:41:05 -123.529549 0.476850 BFGS: 28 09:41:05 -123.611915 0.333433 BFGS: 29 09:41:05 -123.680790 0.233291 BFGS: 30 09:41:05 -123.733753 0.159756 BFGS: 31 09:41:05 -123.769314 0.183961 BFGS: 32 09:41:06 -123.786017 0.204227 BFGS: 33 09:41:06 -123.788658 0.207904 BFGS: 34 09:41:06 -123.790277 0.204120 BFGS: 35 09:41:06 -123.794919 0.182092 BFGS: 36 09:41:06 -123.800861 0.143244 BFGS: 37 09:41:07 -123.806223 0.139924 BFGS: 38 09:41:07 -123.811443 0.137249 BFGS: 39 09:41:07 -123.816241 0.112072 BFGS: 40 09:41:07 -123.819993 0.047839 BFGS: 41 09:41:07 -123.821390 0.022653 BFGS: 42 09:41:07 -123.823196 0.045952 BFGS: 43 09:41:08 -123.823927 0.048846 BFGS: 44 09:41:08 -123.824642 0.027649 BFGS: 45 09:41:08 -123.824875 0.021507 BFGS: 46 09:41:08 -123.824929 0.024541 BFGS: 47 09:41:08 -123.824947 0.025078 BFGS: 48 09:41:09 -123.824988 0.025267 BFGS: 49 09:41:09 -123.825079 0.024570 BFGS: 50 09:41:09 -123.825285 0.021547 BFGS: 51 09:41:09 -123.825640 0.019851 BFGS: 52 09:41:09 -123.826015 0.014093 BFGS: 53 09:41:09 -123.826198 0.008094 BFGS: 54 09:41:10 -123.826231 0.008024 BFGS: 55 09:41:10 -123.826234 0.008037 BFGS: 56 09:41:10 -123.826236 0.008041 BFGS: 57 09:41:10 -123.826243 0.008028 BFGS: 58 09:41:10 -123.826259 0.007952 BFGS: 59 09:41:10 -123.826301 0.007676 BFGS: 60 09:41:11 -123.826398 0.006921 BFGS: 61 09:41:11 -123.826593 0.007343 BFGS: 62 09:41:11 -123.826801 0.007799 BFGS: 63 09:41:11 -123.826998 0.006084 BFGS: 64 09:41:11 -123.827126 0.001960 BFGS: 65 09:41:11 -123.827135 0.000438 BFGS: 66 09:41:12 -123.827136 0.000050 BFGS: 67 09:41:12 -123.827136 0.000008 BFGS: 68 09:41:12 -123.827136 0.000001 BFGS: 69 09:41:12 -123.827136 0.000000 BFGS: 70 09:41:12 -123.827136 0.000000 BFGS: 71 09:41:12 -123.827136 0.000000 Minimization converged after 71 steps. Maximum force component: 1.97296616264189e-09 eV/Angstrom Maximum stress component: 1.6719258506942186e-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 1.21508039e-01 7.50000000e-01] [9.03851199e-17 8.78491961e-01 7.50000000e-01] [9.03851199e-17 1.21508039e-01 2.50000000e-01] [9.03851199e-17 8.78491961e-01 2.50000000e-01] [5.00000000e-01 6.21508039e-01 7.50000000e-01] [5.00000000e-01 3.78491961e-01 7.50000000e-01] [5.00000000e-01 6.21508039e-01 2.50000000e-01] [5.00000000e-01 3.78491961e-01 2.50000000e-01]] cellpar = Cell([[4.608336633581685, -1.8779803002423642e-36, 0.0], [2.9888158852554583e-36, 5.708208583169411, 0.0], [0.0, 0.0, 7.1656089249173025]]) forces = [[ 2.27208538e-31 2.81436412e-31 -5.20794189e-10] [-7.95229883e-31 3.24070521e-67 -5.20794189e-10] [ 4.54417076e-31 -1.85183155e-67 5.20794189e-10] [-3.40812807e-31 1.38887366e-67 5.20794189e-10] [ 9.08834152e-31 1.40718206e-31 5.20794189e-10] [ 3.40812807e-31 -1.40718206e-31 5.20794189e-10] [-4.54417076e-31 -1.40718206e-31 -5.20794189e-10] [-4.54417076e-31 1.40718206e-31 -5.20794189e-10] [-2.13008004e-32 1.97296616e-09 -5.49264283e-10] [-1.03304435e-45 -1.97296616e-09 -5.49264283e-10] [ 1.42005336e-32 1.97296616e-09 5.49264283e-10] [ 2.84010673e-32 -1.97296616e-09 5.49264283e-10] [ 1.03304435e-45 1.97296616e-09 -5.49264283e-10] [-1.03304435e-45 -1.97296616e-09 -5.49264283e-10] [ 1.03304435e-45 1.97296616e-09 5.49264283e-10] [-1.03304435e-45 -1.97296616e-09 5.49264283e-10]] stress = [-1.67192585e-10 -3.92942705e-11 1.52975853e-12 0.00000000e+00 0.00000000e+00 -4.68572103e-34] energy per atom = -0.34484548961687356 =============================================== 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.