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: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== 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 09:40:31 -117.917082 2.366434 BFGS: 1 09:40:31 -118.780592 2.234337 BFGS: 2 09:40:32 -119.679913 2.612496 BFGS: 3 09:40:32 -120.606781 3.114869 BFGS: 4 09:40:32 -121.527968 3.545765 BFGS: 5 09:40:32 -122.411257 3.796390 BFGS: 6 09:40:32 -123.228036 3.984549 BFGS: 7 09:40:32 -123.969274 4.538585 BFGS: 8 09:40:32 -124.636992 4.833799 BFGS: 9 09:40:32 -125.215833 4.839497 BFGS: 10 09:40:33 -125.672764 4.544317 BFGS: 11 09:40:33 -125.972070 3.929238 BFGS: 12 09:40:33 -126.151038 3.605195 BFGS: 13 09:40:33 -126.303743 3.236069 BFGS: 14 09:40:33 -126.528134 2.594513 BFGS: 15 09:40:33 -126.731251 2.357159 BFGS: 16 09:40:33 -126.916878 2.269419 BFGS: 17 09:40:33 -127.083549 2.170663 BFGS: 18 09:40:33 -127.232360 2.063560 BFGS: 19 09:40:34 -127.366013 1.957276 BFGS: 20 09:40:34 -127.487355 1.872621 BFGS: 21 09:40:34 -127.598820 1.789376 BFGS: 22 09:40:34 -127.702467 1.710129 BFGS: 23 09:40:34 -127.799931 1.632374 BFGS: 24 09:40:34 -127.892017 1.556430 BFGS: 25 09:40:34 -127.979368 1.482522 BFGS: 26 09:40:34 -128.062484 1.410795 BFGS: 27 09:40:34 -128.141753 1.341318 BFGS: 28 09:40:34 -128.217476 1.274126 BFGS: 29 09:40:34 -128.289895 1.209245 BFGS: 30 09:40:35 -128.359211 1.146679 BFGS: 31 09:40:35 -128.425601 1.086400 BFGS: 32 09:40:35 -128.489178 1.028386 BFGS: 33 09:40:35 -128.550037 0.972606 BFGS: 34 09:40:35 -128.608260 0.919017 BFGS: 35 09:40:35 -128.663912 0.867568 BFGS: 36 09:40:35 -128.717052 0.818200 BFGS: 37 09:40:35 -128.767727 0.770876 BFGS: 38 09:40:35 -128.815979 0.725569 BFGS: 39 09:40:35 -128.861846 0.682256 BFGS: 40 09:40:35 -128.905363 0.640918 BFGS: 41 09:40:35 -128.946565 0.601544 BFGS: 42 09:40:36 -128.985491 0.573817 BFGS: 43 09:40:36 -129.022180 0.549401 BFGS: 44 09:40:36 -129.056682 0.523913 BFGS: 45 09:40:36 -129.089049 0.497640 BFGS: 46 09:40:36 -129.119373 0.471139 BFGS: 47 09:40:36 -129.147761 0.444128 BFGS: 48 09:40:36 -129.174282 0.416954 BFGS: 49 09:40:36 -129.199020 0.389904 BFGS: 50 09:40:36 -129.222073 0.363229 BFGS: 51 09:40:36 -129.243548 0.337155 BFGS: 52 09:40:36 -129.263564 0.311885 BFGS: 53 09:40:36 -129.282244 0.287594 BFGS: 54 09:40:36 -129.299715 0.269837 BFGS: 55 09:40:36 -129.316108 0.257496 BFGS: 56 09:40:36 -129.331547 0.246714 BFGS: 57 09:40:36 -129.346155 0.237365 BFGS: 58 09:40:36 -129.360044 0.229312 BFGS: 59 09:40:36 -129.373317 0.222419 BFGS: 60 09:40:37 -129.386066 0.216532 BFGS: 61 09:40:37 -129.398369 0.211502 BFGS: 62 09:40:37 -129.410291 0.207191 BFGS: 63 09:40:37 -129.421885 0.221974 BFGS: 64 09:40:37 -129.433192 0.245225 BFGS: 65 09:40:37 -129.444244 0.266897 BFGS: 66 09:40:37 -129.455063 0.286972 BFGS: 67 09:40:37 -129.465661 0.305442 BFGS: 68 09:40:37 -129.476048 0.322308 BFGS: 69 09:40:38 -129.486227 0.337580 BFGS: 70 09:40:38 -129.496194 0.351273 BFGS: 71 09:40:38 -129.505946 0.363411 BFGS: 72 09:40:38 -129.515475 0.374020 BFGS: 73 09:40:38 -129.524772 0.383130 BFGS: 74 09:40:38 -129.533835 0.390799 BFGS: 75 09:40:38 -129.542666 0.397102 BFGS: 76 09:40:38 -129.551252 0.402113 BFGS: 77 09:40:38 -129.559590 0.406081 BFGS: 78 09:40:38 -129.567675 0.408981 BFGS: 79 09:40:38 -129.575497 0.410580 BFGS: 80 09:40:38 -129.583042 0.410871 BFGS: 81 09:40:38 -129.590303 0.409880 BFGS: 82 09:40:38 -129.597272 0.407628 BFGS: 83 09:40:38 -129.603947 0.404136 BFGS: 84 09:40:39 -129.610330 0.399421 BFGS: 85 09:40:39 -129.616425 0.393494 BFGS: 86 09:40:39 -129.622241 0.386364 BFGS: 87 09:40:39 -129.627789 0.378032 BFGS: 88 09:40:39 -129.633082 0.368492 BFGS: 89 09:40:39 -129.638137 0.357732 BFGS: 90 09:40:39 -129.642974 0.345732 BFGS: 91 09:40:39 -129.647613 0.337438 BFGS: 92 09:40:39 -129.652077 0.350678 BFGS: 93 09:40:39 -129.656389 0.362647 BFGS: 94 09:40:39 -129.660574 0.373186 BFGS: 95 09:40:39 -129.664657 0.382118 BFGS: 96 09:40:39 -129.668662 0.389241 BFGS: 97 09:40:39 -129.672614 0.394317 BFGS: 98 09:40:39 -129.676538 0.397064 BFGS: 99 09:40:39 -129.680456 0.397131 BFGS: 100 09:40:39 -129.684391 0.394065 BFGS: 101 09:40:39 -129.688363 0.387252 BFGS: 102 09:40:39 -129.692393 0.375813 BFGS: 103 09:40:39 -129.696500 0.358382 BFGS: 104 09:40:39 -129.700706 0.332583 BFGS: 105 09:40:39 -129.705038 0.293419 BFGS: 106 09:40:39 -129.709526 0.225460 BFGS: 107 09:40:39 -129.712424 0.146480 BFGS: 108 09:40:39 -129.714454 0.130573 BFGS: 109 09:40:39 -129.715846 0.111529 BFGS: 110 09:40:39 -129.716715 0.085895 BFGS: 111 09:40:39 -129.717101 0.056437 BFGS: 112 09:40:39 -129.717192 0.050429 BFGS: 113 09:40:39 -129.717649 0.031639 BFGS: 114 09:40:39 -129.718015 0.028986 BFGS: 115 09:40:40 -129.718340 0.035345 BFGS: 116 09:40:40 -129.718455 0.034982 BFGS: 117 09:40:40 -129.718496 0.026870 BFGS: 118 09:40:40 -129.718528 0.014661 BFGS: 119 09:40:40 -129.718549 0.005297 BFGS: 120 09:40:40 -129.718555 0.001038 BFGS: 121 09:40:40 -129.718555 0.000336 BFGS: 122 09:40:40 -129.718555 0.000030 BFGS: 123 09:40:40 -129.718555 0.000004 BFGS: 124 09:40:40 -129.718555 0.000001 BFGS: 125 09:40:40 -129.718555 0.000000 BFGS: 126 09:40:40 -129.718555 0.000000 BFGS: 127 09:40:40 -129.718555 0.000000 Minimization converged after 127 steps. Maximum force component: 5.983312758370976e-09 eV/Angstrom Maximum stress component: 1.8111336960263334e-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([[4.93070537718662, -1.0963375347467698e-35, 0.0], [-1.3333266764977484e-35, 7.155376162625866, 0.0], [0.0, 0.0, 4.270116115020283]]) forces = [[ 5.83446106e-30 1.69337896e-29 1.14828630e-09] [-8.38703777e-30 7.05574565e-30 1.14828630e-09] [ 1.06965119e-29 9.87804390e-30 -1.14828630e-09] [-1.94482035e-30 5.64459652e-30 -1.14828630e-09] [ 9.72410177e-31 1.12891930e-29 -1.14828630e-09] [ 6.80687124e-30 -1.51350119e-65 -1.14828630e-09] [-7.77928141e-30 5.64459652e-30 1.14828630e-09] [ 1.21551272e-30 -5.64459652e-30 1.14828630e-09] [ 1.22671603e-45 -6.58324384e-10 5.98331276e-09] [-9.72410177e-31 6.58324384e-10 5.98331276e-09] [ 1.22671603e-45 -6.58324384e-10 -5.98331276e-09] [-1.22671603e-45 6.58324384e-10 -5.98331276e-09] [ 1.22671603e-45 -6.58324384e-10 5.98331276e-09] [-9.72410177e-31 6.58324384e-10 5.98331276e-09] [ 1.22671603e-45 -6.58324384e-10 -5.98331276e-09] [-1.22671603e-45 6.58324384e-10 -5.98331276e-09]] stress = [ 1.81113370e-10 1.03139348e-10 -1.36106873e-10 0.00000000e+00 0.00000000e+00 -5.58983411e-33] energy per atom = -6.81326583906389 =============================================== ==== 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 09:40:50 -112.507501 2.934363 BFGS: 1 09:40:50 -113.094818 3.208900 BFGS: 2 09:40:50 -113.612773 3.508798 BFGS: 3 09:40:50 -113.969052 3.602053 BFGS: 4 09:40:50 -114.196632 3.649440 BFGS: 5 09:40:50 -114.412384 3.696605 BFGS: 6 09:40:50 -114.624743 3.732122 BFGS: 7 09:40:50 -114.837172 3.753835 BFGS: 8 09:40:50 -115.050147 3.755360 BFGS: 9 09:40:50 -115.263004 3.732994 BFGS: 10 09:40:50 -115.475073 3.687400 BFGS: 11 09:40:50 -115.685670 3.617032 BFGS: 12 09:40:51 -115.894217 3.522288 BFGS: 13 09:40:51 -116.100282 3.404421 BFGS: 14 09:40:51 -116.303564 3.265414 BFGS: 15 09:40:51 -116.503873 3.107872 BFGS: 16 09:40:51 -116.701087 2.934767 BFGS: 17 09:40:51 -116.895112 2.749217 BFGS: 18 09:40:51 -117.085839 2.554315 BFGS: 19 09:40:51 -117.273114 2.510104 BFGS: 20 09:40:51 -117.456706 2.497347 BFGS: 21 09:40:51 -117.636281 2.468259 BFGS: 22 09:40:51 -117.811382 2.422471 BFGS: 23 09:40:51 -117.981416 2.359650 BFGS: 24 09:40:51 -118.145642 2.279550 BFGS: 25 09:40:51 -118.303166 2.181734 BFGS: 26 09:40:51 -118.452945 2.065851 BFGS: 27 09:40:51 -118.593799 1.931506 BFGS: 28 09:40:51 -118.724432 1.778169 BFGS: 29 09:40:51 -118.843456 1.604946 BFGS: 30 09:40:51 -118.949408 1.410025 BFGS: 31 09:40:51 -119.040755 1.188738 BFGS: 32 09:40:51 -119.115721 0.928148 BFGS: 33 09:40:51 -119.171425 0.590483 BFGS: 34 09:40:51 -119.200143 0.230526 BFGS: 35 09:40:51 -119.202506 0.205196 BFGS: 36 09:40:51 -119.204992 0.184641 BFGS: 37 09:40:51 -119.208949 0.166422 BFGS: 38 09:40:51 -119.212265 0.170370 BFGS: 39 09:40:51 -119.216563 0.185653 BFGS: 40 09:40:51 -119.221801 0.197866 BFGS: 41 09:40:51 -119.228197 0.263110 BFGS: 42 09:40:51 -119.234473 0.285724 BFGS: 43 09:40:51 -119.240087 0.211593 BFGS: 44 09:40:51 -119.243335 0.077425 BFGS: 45 09:40:51 -119.244207 0.039720 BFGS: 46 09:40:51 -119.244388 0.027967 BFGS: 47 09:40:51 -119.244401 0.023136 BFGS: 48 09:40:51 -119.244420 0.017273 BFGS: 49 09:40:52 -119.244455 0.017994 BFGS: 50 09:40:52 -119.244552 0.037099 BFGS: 51 09:40:52 -119.244786 0.065625 BFGS: 52 09:40:52 -119.245321 0.104693 BFGS: 53 09:40:52 -119.245946 0.123819 BFGS: 54 09:40:52 -119.246641 0.126238 BFGS: 55 09:40:52 -119.247376 0.113524 BFGS: 56 09:40:52 -119.248072 0.084171 BFGS: 57 09:40:52 -119.248559 0.032385 BFGS: 58 09:40:52 -119.248617 0.004341 BFGS: 59 09:40:52 -119.248618 0.000517 BFGS: 60 09:40:52 -119.248618 0.000042 BFGS: 61 09:40:52 -119.248618 0.000010 BFGS: 62 09:40:52 -119.248618 0.000003 BFGS: 63 09:40:52 -119.248618 0.000001 BFGS: 64 09:40:52 -119.248618 0.000000 BFGS: 65 09:40:52 -119.248618 0.000000 Minimization converged after 65 steps. Maximum force component: 9.734401230186105e-09 eV/Angstrom Maximum stress component: 4.952975029803594e-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 1.14916822e-01] [7.50000000e-01 7.50000000e-01 1.14916822e-01] [7.50000000e-01 2.50000000e-01 8.85083178e-01] [2.50000000e-01 7.50000000e-01 8.85083178e-01] [7.50000000e-01 7.50000000e-01 8.85083178e-01] [2.50000000e-01 2.50000000e-01 8.85083178e-01] [2.50000000e-01 7.50000000e-01 1.14916822e-01] [7.50000000e-01 2.50000000e-01 1.14916822e-01] [9.03851199e-17 1.36706035e-01 8.12297949e-01] [9.03851199e-17 8.63293965e-01 8.12297949e-01] [9.03851199e-17 1.36706035e-01 1.87702051e-01] [9.03851199e-17 8.63293965e-01 1.87702051e-01] [5.00000000e-01 6.36706035e-01 8.12297949e-01] [5.00000000e-01 3.63293965e-01 8.12297949e-01] [5.00000000e-01 6.36706035e-01 1.87702051e-01] [5.00000000e-01 3.63293965e-01 1.87702051e-01]] cellpar = Cell([[4.354428731839467, -1.3515245347308359e-36, 0.0], [3.969847839015156e-36, 5.300753003740167, 0.0], [0.0, 0.0, 6.571335509986561]]) forces = [[ 6.44069736e-31 1.61708642e-30 9.73440123e-09] [ 1.28813947e-30 2.09077841e-30 9.73440123e-09] [-1.28813947e-30 1.82943111e-30 -9.73440123e-09] [ 8.58759648e-31 -5.22694602e-31 -9.73440123e-09] [ 8.58759648e-31 -2.66541217e-67 -9.73440123e-09] [-1.39548443e-30 6.53368252e-32 -9.73440123e-09] [-1.76155749e-66 -2.35212571e-30 9.73440123e-09] [-4.29379824e-31 -5.22694602e-31 9.73440123e-09] [ 6.80096571e-45 9.08101289e-09 3.26008765e-09] [-2.14689912e-31 -9.08101289e-09 3.26008765e-09] [ 3.22034868e-31 9.08101289e-09 -3.26008765e-09] [-3.22034868e-31 -9.08101289e-09 -3.26008765e-09] [ 6.80096571e-45 9.08101289e-09 3.26008765e-09] [-2.68362390e-31 -9.08101289e-09 3.26008765e-09] [ 4.29379824e-31 9.08101289e-09 -3.26008765e-09] [-2.14689912e-31 -9.08101289e-09 -3.26008765e-09]] stress = [-4.95297503e-10 7.01421507e-11 -2.48695068e-10 0.00000000e+00 0.00000000e+00 5.34012846e-34] energy per atom = -6.158894791063737 =============================================== 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. Successfully added property instance for parameter set 1