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 16:28:21 -123.112591 2.4156 BFGS: 1 16:28:22 -123.716501 1.2809 BFGS: 2 16:28:22 -124.066561 1.1661 BFGS: 3 16:28:22 -124.434704 1.3185 BFGS: 4 16:28:22 -124.829331 1.8150 BFGS: 5 16:28:23 -125.223138 2.3111 BFGS: 6 16:28:23 -125.582339 2.7682 BFGS: 7 16:28:23 -125.931081 3.0576 BFGS: 8 16:28:24 -126.347063 3.1606 BFGS: 9 16:28:24 -126.782691 3.1106 BFGS: 10 16:28:24 -127.202470 2.9698 BFGS: 11 16:28:25 -127.605562 2.6841 BFGS: 12 16:28:25 -128.035874 2.0827 BFGS: 13 16:28:25 -128.437787 1.0966 BFGS: 14 16:28:26 -128.596411 1.0780 BFGS: 15 16:28:26 -128.651482 1.0609 BFGS: 16 16:28:26 -128.727759 1.0213 BFGS: 17 16:28:27 -128.790811 0.9806 BFGS: 18 16:28:27 -128.851078 0.9392 BFGS: 19 16:28:27 -128.909508 0.8973 BFGS: 20 16:28:27 -128.965815 0.8551 BFGS: 21 16:28:28 -129.019539 0.8130 BFGS: 22 16:28:28 -129.070288 0.7714 BFGS: 23 16:28:28 -129.117819 0.7310 BFGS: 24 16:28:28 -129.162032 0.6920 BFGS: 25 16:28:29 -129.202947 0.6549 BFGS: 26 16:28:29 -129.240662 0.6196 BFGS: 27 16:28:29 -129.275324 0.5863 BFGS: 28 16:28:30 -129.307114 0.5549 BFGS: 29 16:28:30 -129.336226 0.5255 BFGS: 30 16:28:30 -129.362858 0.4979 BFGS: 31 16:28:31 -129.387204 0.4722 BFGS: 32 16:28:31 -129.409451 0.4482 BFGS: 33 16:28:31 -129.429776 0.4257 BFGS: 34 16:28:31 -129.448345 0.4047 BFGS: 35 16:28:32 -129.465311 0.3850 BFGS: 36 16:28:32 -129.480820 0.3665 BFGS: 37 16:28:32 -129.495008 0.3492 BFGS: 38 16:28:32 -129.508006 0.3524 BFGS: 39 16:28:33 -129.519936 0.3619 BFGS: 40 16:28:33 -129.530918 0.3707 BFGS: 41 16:28:33 -129.541069 0.3785 BFGS: 42 16:28:34 -129.550501 0.3853 BFGS: 43 16:28:34 -129.559323 0.3911 BFGS: 44 16:28:34 -129.567639 0.3958 BFGS: 45 16:28:34 -129.575550 0.3991 BFGS: 46 16:28:35 -129.583149 0.4011 BFGS: 47 16:28:35 -129.590522 0.4015 BFGS: 48 16:28:35 -129.597746 0.4002 BFGS: 49 16:28:35 -129.604887 0.3972 BFGS: 50 16:28:36 -129.612000 0.3921 BFGS: 51 16:28:36 -129.619129 0.3850 BFGS: 52 16:28:36 -129.626308 0.3756 BFGS: 53 16:28:36 -129.633561 0.3640 BFGS: 54 16:28:37 -129.640913 0.3500 BFGS: 55 16:28:37 -129.648372 0.3396 BFGS: 56 16:28:37 -129.655941 0.3619 BFGS: 57 16:28:37 -129.663615 0.3831 BFGS: 58 16:28:38 -129.671387 0.4030 BFGS: 59 16:28:38 -129.679249 0.4211 BFGS: 60 16:28:38 -129.687188 0.4370 BFGS: 61 16:28:38 -129.695182 0.4504 BFGS: 62 16:28:39 -129.703210 0.4610 BFGS: 63 16:28:39 -129.711247 0.4685 BFGS: 64 16:28:39 -129.719262 0.4726 BFGS: 65 16:28:39 -129.727215 0.4732 BFGS: 66 16:28:40 -129.735070 0.4712 BFGS: 67 16:28:40 -129.742805 0.4660 BFGS: 68 16:28:40 -129.750379 0.4574 BFGS: 69 16:28:40 -129.757759 0.4453 BFGS: 70 16:28:40 -129.764904 0.4298 BFGS: 71 16:28:41 -129.771771 0.4105 BFGS: 72 16:28:41 -129.778316 0.3876 BFGS: 73 16:28:41 -129.784484 0.3606 BFGS: 74 16:28:41 -129.790215 0.3291 BFGS: 75 16:28:42 -129.795441 0.2924 BFGS: 76 16:28:42 -129.800080 0.2488 BFGS: 77 16:28:42 -129.804020 0.1947 BFGS: 78 16:28:42 -129.807063 0.1371 BFGS: 79 16:28:42 -129.808310 0.1149 BFGS: 80 16:28:43 -129.809727 0.0701 BFGS: 81 16:28:43 -129.810560 0.0268 BFGS: 82 16:28:43 -129.810761 0.0106 BFGS: 83 16:28:43 -129.810804 0.0084 BFGS: 84 16:28:43 -129.810840 0.0076 BFGS: 85 16:28:44 -129.810887 0.0075 BFGS: 86 16:28:44 -129.810921 0.0055 BFGS: 87 16:28:44 -129.810930 0.0016 BFGS: 88 16:28:44 -129.810931 0.0003 BFGS: 89 16:28:44 -129.810931 0.0001 BFGS: 90 16:28:45 -129.810931 0.0000 BFGS: 91 16:28:45 -129.810931 0.0000 BFGS: 92 16:28:45 -129.810931 0.0000 BFGS: 93 16:28:45 -129.810931 0.0000 BFGS: 94 16:28:46 -129.810931 0.0000 BFGS: 95 16:28:46 -129.810931 0.0000 BFGS: 96 16:28:46 -129.810931 0.0000 BFGS: 97 16:28:46 -129.810931 0.0000 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 16:28:51 -118.358358 0.1381 BFGS: 1 16:28:51 -118.362482 0.1346 BFGS: 2 16:28:52 -118.413495 0.1467 BFGS: 3 16:28:52 -118.499843 0.2914 BFGS: 4 16:28:52 -118.684505 0.5634 BFGS: 5 16:28:52 -119.008303 1.0275 BFGS: 6 16:28:52 -119.466178 1.2840 BFGS: 7 16:28:53 -119.620260 2.1098 BFGS: 8 16:28:53 -120.490221 0.8106 BFGS: 9 16:28:53 -120.638666 0.6816 BFGS: 10 16:28:53 -120.689750 0.6245 BFGS: 11 16:28:53 -120.836309 0.6405 BFGS: 12 16:28:53 -120.956930 0.9946 BFGS: 13 16:28:54 -121.405132 1.3795 BFGS: 14 16:28:54 -121.633935 2.2097 BFGS: 15 16:28:54 -121.791735 2.0918 BFGS: 16 16:28:54 -122.055869 1.8315 BFGS: 17 16:28:54 -122.279378 1.5577 BFGS: 18 16:28:55 -122.464962 1.3032 BFGS: 19 16:28:55 -122.619194 1.0831 BFGS: 20 16:28:55 -122.750068 0.9125 BFGS: 21 16:28:55 -122.865532 0.7963 BFGS: 22 16:28:55 -122.971275 0.7270 BFGS: 23 16:28:56 -123.072638 0.7067 BFGS: 24 16:28:56 -123.178340 0.7449 BFGS: 25 16:28:56 -123.300780 0.7668 BFGS: 26 16:28:56 -123.428276 0.6552 BFGS: 27 16:28:56 -123.529549 0.4769 BFGS: 28 16:28:57 -123.611915 0.3334 BFGS: 29 16:28:57 -123.680790 0.2333 BFGS: 30 16:28:57 -123.733753 0.1598 BFGS: 31 16:28:57 -123.769314 0.1840 BFGS: 32 16:28:57 -123.786017 0.2042 BFGS: 33 16:28:58 -123.788658 0.2079 BFGS: 34 16:28:58 -123.790277 0.2041 BFGS: 35 16:28:58 -123.794919 0.1821 BFGS: 36 16:28:58 -123.800861 0.1432 BFGS: 37 16:28:58 -123.806223 0.1399 BFGS: 38 16:28:59 -123.811443 0.1372 BFGS: 39 16:28:59 -123.816241 0.1121 BFGS: 40 16:28:59 -123.819993 0.0478 BFGS: 41 16:28:59 -123.821390 0.0227 BFGS: 42 16:28:59 -123.823196 0.0460 BFGS: 43 16:29:00 -123.823927 0.0488 BFGS: 44 16:29:00 -123.824642 0.0276 BFGS: 45 16:29:00 -123.824875 0.0215 BFGS: 46 16:29:00 -123.824929 0.0245 BFGS: 47 16:29:00 -123.824947 0.0251 BFGS: 48 16:29:00 -123.824988 0.0253 BFGS: 49 16:29:01 -123.825079 0.0246 BFGS: 50 16:29:01 -123.825285 0.0215 BFGS: 51 16:29:01 -123.825640 0.0199 BFGS: 52 16:29:01 -123.826015 0.0141 BFGS: 53 16:29:01 -123.826198 0.0081 BFGS: 54 16:29:01 -123.826231 0.0080 BFGS: 55 16:29:02 -123.826234 0.0080 BFGS: 56 16:29:02 -123.826236 0.0080 BFGS: 57 16:29:02 -123.826243 0.0080 BFGS: 58 16:29:02 -123.826259 0.0080 BFGS: 59 16:29:02 -123.826301 0.0077 BFGS: 60 16:29:02 -123.826398 0.0069 BFGS: 61 16:29:03 -123.826593 0.0073 BFGS: 62 16:29:03 -123.826801 0.0078 BFGS: 63 16:29:03 -123.826998 0.0061 BFGS: 64 16:29:03 -123.827126 0.0020 BFGS: 65 16:29:03 -123.827135 0.0004 BFGS: 66 16:29:03 -123.827136 0.0000 BFGS: 67 16:29:04 -123.827136 0.0000 BFGS: 68 16:29:04 -123.827136 0.0000 BFGS: 69 16:29:04 -123.827136 0.0000 BFGS: 70 16:29:04 -123.827136 0.0000 BFGS: 71 16:29:04 -123.827136 0.0000 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.