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 16:31:17 -117.917082 2.3664 BFGS: 1 16:31:17 -118.780592 2.2343 BFGS: 2 16:31:17 -119.679913 2.6125 BFGS: 3 16:31:17 -120.606781 3.1149 BFGS: 4 16:31:17 -121.527968 3.5458 BFGS: 5 16:31:17 -122.411257 3.7964 BFGS: 6 16:31:17 -123.228036 3.9845 BFGS: 7 16:31:17 -123.969274 4.5386 BFGS: 8 16:31:17 -124.636992 4.8338 BFGS: 9 16:31:17 -125.215833 4.8395 BFGS: 10 16:31:17 -125.672764 4.5443 BFGS: 11 16:31:17 -125.972070 3.9292 BFGS: 12 16:31:17 -126.151038 3.6052 BFGS: 13 16:31:17 -126.303743 3.2361 BFGS: 14 16:31:17 -126.528134 2.5945 BFGS: 15 16:31:17 -126.731251 2.3572 BFGS: 16 16:31:17 -126.916878 2.2694 BFGS: 17 16:31:17 -127.083549 2.1707 BFGS: 18 16:31:17 -127.232360 2.0636 BFGS: 19 16:31:17 -127.366013 1.9573 BFGS: 20 16:31:17 -127.487355 1.8726 BFGS: 21 16:31:18 -127.598820 1.7894 BFGS: 22 16:31:18 -127.702467 1.7101 BFGS: 23 16:31:18 -127.799931 1.6324 BFGS: 24 16:31:18 -127.892017 1.5564 BFGS: 25 16:31:18 -127.979368 1.4825 BFGS: 26 16:31:18 -128.062484 1.4108 BFGS: 27 16:31:18 -128.141753 1.3413 BFGS: 28 16:31:18 -128.217476 1.2741 BFGS: 29 16:31:18 -128.289895 1.2092 BFGS: 30 16:31:18 -128.359211 1.1467 BFGS: 31 16:31:18 -128.425601 1.0864 BFGS: 32 16:31:18 -128.489178 1.0284 BFGS: 33 16:31:18 -128.550037 0.9726 BFGS: 34 16:31:18 -128.608260 0.9190 BFGS: 35 16:31:18 -128.663912 0.8676 BFGS: 36 16:31:18 -128.717052 0.8182 BFGS: 37 16:31:18 -128.767727 0.7709 BFGS: 38 16:31:18 -128.815979 0.7256 BFGS: 39 16:31:18 -128.861846 0.6823 BFGS: 40 16:31:18 -128.905363 0.6409 BFGS: 41 16:31:18 -128.946565 0.6015 BFGS: 42 16:31:18 -128.985491 0.5738 BFGS: 43 16:31:18 -129.022180 0.5494 BFGS: 44 16:31:19 -129.056682 0.5239 BFGS: 45 16:31:19 -129.089049 0.4976 BFGS: 46 16:31:19 -129.119373 0.4711 BFGS: 47 16:31:19 -129.147761 0.4441 BFGS: 48 16:31:19 -129.174282 0.4170 BFGS: 49 16:31:19 -129.199020 0.3899 BFGS: 50 16:31:19 -129.222073 0.3632 BFGS: 51 16:31:19 -129.243548 0.3372 BFGS: 52 16:31:19 -129.263564 0.3119 BFGS: 53 16:31:19 -129.282244 0.2876 BFGS: 54 16:31:19 -129.299715 0.2698 BFGS: 55 16:31:19 -129.316108 0.2575 BFGS: 56 16:31:19 -129.331547 0.2467 BFGS: 57 16:31:19 -129.346155 0.2374 BFGS: 58 16:31:19 -129.360044 0.2293 BFGS: 59 16:31:19 -129.373317 0.2224 BFGS: 60 16:31:19 -129.386066 0.2165 BFGS: 61 16:31:19 -129.398369 0.2115 BFGS: 62 16:31:19 -129.410291 0.2072 BFGS: 63 16:31:19 -129.421885 0.2220 BFGS: 64 16:31:19 -129.433192 0.2452 BFGS: 65 16:31:19 -129.444244 0.2669 BFGS: 66 16:31:19 -129.455063 0.2870 BFGS: 67 16:31:19 -129.465661 0.3054 BFGS: 68 16:31:19 -129.476048 0.3223 BFGS: 69 16:31:19 -129.486227 0.3376 BFGS: 70 16:31:20 -129.496194 0.3513 BFGS: 71 16:31:20 -129.505946 0.3634 BFGS: 72 16:31:20 -129.515475 0.3740 BFGS: 73 16:31:20 -129.524772 0.3831 BFGS: 74 16:31:20 -129.533835 0.3908 BFGS: 75 16:31:20 -129.542666 0.3971 BFGS: 76 16:31:20 -129.551252 0.4021 BFGS: 77 16:31:20 -129.559590 0.4061 BFGS: 78 16:31:20 -129.567675 0.4090 BFGS: 79 16:31:20 -129.575497 0.4106 BFGS: 80 16:31:20 -129.583042 0.4109 BFGS: 81 16:31:20 -129.590303 0.4099 BFGS: 82 16:31:20 -129.597272 0.4076 BFGS: 83 16:31:20 -129.603947 0.4041 BFGS: 84 16:31:20 -129.610330 0.3994 BFGS: 85 16:31:20 -129.616425 0.3935 BFGS: 86 16:31:20 -129.622241 0.3864 BFGS: 87 16:31:20 -129.627789 0.3780 BFGS: 88 16:31:20 -129.633082 0.3685 BFGS: 89 16:31:20 -129.638137 0.3577 BFGS: 90 16:31:20 -129.642974 0.3457 BFGS: 91 16:31:20 -129.647613 0.3374 BFGS: 92 16:31:20 -129.652077 0.3507 BFGS: 93 16:31:20 -129.656389 0.3626 BFGS: 94 16:31:20 -129.660574 0.3732 BFGS: 95 16:31:20 -129.664657 0.3821 BFGS: 96 16:31:20 -129.668662 0.3892 BFGS: 97 16:31:20 -129.672614 0.3943 BFGS: 98 16:31:20 -129.676538 0.3971 BFGS: 99 16:31:20 -129.680456 0.3971 BFGS: 100 16:31:20 -129.684391 0.3941 BFGS: 101 16:31:20 -129.688363 0.3873 BFGS: 102 16:31:20 -129.692393 0.3758 BFGS: 103 16:31:21 -129.696500 0.3584 BFGS: 104 16:31:21 -129.700706 0.3326 BFGS: 105 16:31:21 -129.705038 0.2934 BFGS: 106 16:31:21 -129.709526 0.2255 BFGS: 107 16:31:21 -129.712424 0.1465 BFGS: 108 16:31:21 -129.714454 0.1306 BFGS: 109 16:31:21 -129.715846 0.1115 BFGS: 110 16:31:21 -129.716715 0.0859 BFGS: 111 16:31:21 -129.717101 0.0564 BFGS: 112 16:31:21 -129.717192 0.0504 BFGS: 113 16:31:21 -129.717649 0.0316 BFGS: 114 16:31:21 -129.718015 0.0290 BFGS: 115 16:31:21 -129.718340 0.0353 BFGS: 116 16:31:21 -129.718455 0.0350 BFGS: 117 16:31:21 -129.718496 0.0269 BFGS: 118 16:31:21 -129.718528 0.0147 BFGS: 119 16:31:21 -129.718549 0.0053 BFGS: 120 16:31:21 -129.718555 0.0010 BFGS: 121 16:31:21 -129.718555 0.0003 BFGS: 122 16:31:21 -129.718555 0.0000 BFGS: 123 16:31:21 -129.718555 0.0000 BFGS: 124 16:31:21 -129.718555 0.0000 BFGS: 125 16:31:21 -129.718555 0.0000 BFGS: 126 16:31:21 -129.718555 0.0000 BFGS: 127 16:31:21 -129.718555 0.0000 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 16:31:26 -112.507501 2.9344 BFGS: 1 16:31:26 -113.094818 3.2089 BFGS: 2 16:31:26 -113.612773 3.5088 BFGS: 3 16:31:26 -113.969052 3.6021 BFGS: 4 16:31:26 -114.196632 3.6494 BFGS: 5 16:31:26 -114.412384 3.6966 BFGS: 6 16:31:26 -114.624743 3.7321 BFGS: 7 16:31:26 -114.837172 3.7538 BFGS: 8 16:31:26 -115.050147 3.7554 BFGS: 9 16:31:26 -115.263004 3.7330 BFGS: 10 16:31:26 -115.475073 3.6874 BFGS: 11 16:31:26 -115.685670 3.6170 BFGS: 12 16:31:26 -115.894217 3.5223 BFGS: 13 16:31:26 -116.100282 3.4044 BFGS: 14 16:31:26 -116.303564 3.2654 BFGS: 15 16:31:26 -116.503873 3.1079 BFGS: 16 16:31:26 -116.701087 2.9348 BFGS: 17 16:31:26 -116.895112 2.7492 BFGS: 18 16:31:26 -117.085839 2.5543 BFGS: 19 16:31:26 -117.273114 2.5101 BFGS: 20 16:31:26 -117.456706 2.4973 BFGS: 21 16:31:26 -117.636281 2.4683 BFGS: 22 16:31:26 -117.811382 2.4225 BFGS: 23 16:31:26 -117.981416 2.3597 BFGS: 24 16:31:27 -118.145642 2.2795 BFGS: 25 16:31:27 -118.303166 2.1817 BFGS: 26 16:31:27 -118.452945 2.0659 BFGS: 27 16:31:27 -118.593799 1.9315 BFGS: 28 16:31:27 -118.724432 1.7782 BFGS: 29 16:31:27 -118.843456 1.6049 BFGS: 30 16:31:27 -118.949408 1.4100 BFGS: 31 16:31:27 -119.040755 1.1887 BFGS: 32 16:31:27 -119.115721 0.9281 BFGS: 33 16:31:27 -119.171425 0.5905 BFGS: 34 16:31:27 -119.200143 0.2305 BFGS: 35 16:31:27 -119.202506 0.2052 BFGS: 36 16:31:27 -119.204992 0.1846 BFGS: 37 16:31:27 -119.208949 0.1664 BFGS: 38 16:31:27 -119.212265 0.1704 BFGS: 39 16:31:27 -119.216563 0.1857 BFGS: 40 16:31:27 -119.221801 0.1979 BFGS: 41 16:31:27 -119.228197 0.2631 BFGS: 42 16:31:27 -119.234473 0.2857 BFGS: 43 16:31:27 -119.240087 0.2116 BFGS: 44 16:31:27 -119.243335 0.0774 BFGS: 45 16:31:27 -119.244207 0.0397 BFGS: 46 16:31:27 -119.244388 0.0280 BFGS: 47 16:31:27 -119.244401 0.0231 BFGS: 48 16:31:27 -119.244420 0.0173 BFGS: 49 16:31:27 -119.244455 0.0180 BFGS: 50 16:31:27 -119.244552 0.0371 BFGS: 51 16:31:27 -119.244786 0.0656 BFGS: 52 16:31:27 -119.245321 0.1047 BFGS: 53 16:31:27 -119.245946 0.1238 BFGS: 54 16:31:27 -119.246641 0.1262 BFGS: 55 16:31:27 -119.247376 0.1135 BFGS: 56 16:31:27 -119.248072 0.0842 BFGS: 57 16:31:27 -119.248559 0.0324 BFGS: 58 16:31:27 -119.248617 0.0043 BFGS: 59 16:31:27 -119.248618 0.0005 BFGS: 60 16:31:27 -119.248618 0.0000 BFGS: 61 16:31:27 -119.248618 0.0000 BFGS: 62 16:31:27 -119.248618 0.0000 BFGS: 63 16:31:28 -119.248618 0.0000 BFGS: 64 16:31:28 -119.248618 0.0000 BFGS: 65 16:31:28 -119.248618 0.0000 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