element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:03:17 -97.009461 0.0504 BFGS: 1 16:03:17 -97.009647 0.0504 BFGS: 2 16:03:17 -97.012051 0.0754 BFGS: 3 16:03:17 -97.012845 0.0760 BFGS: 4 16:03:17 -97.014895 0.1300 BFGS: 5 16:03:17 -97.016157 0.1545 BFGS: 6 16:03:17 -97.018628 0.1746 BFGS: 7 16:03:17 -97.023255 0.1857 BFGS: 8 16:03:18 -97.028435 0.1939 BFGS: 9 16:03:18 -97.034290 0.2081 BFGS: 10 16:03:18 -97.040778 0.1999 BFGS: 11 16:03:18 -97.047599 0.1597 BFGS: 12 16:03:18 -97.052887 0.0664 BFGS: 13 16:03:18 -97.053833 0.0197 BFGS: 14 16:03:18 -97.053936 0.0049 BFGS: 15 16:03:18 -97.053938 0.0049 BFGS: 16 16:03:18 -97.053939 0.0048 BFGS: 17 16:03:18 -97.053940 0.0048 BFGS: 18 16:03:18 -97.053944 0.0047 BFGS: 19 16:03:18 -97.053955 0.0066 BFGS: 20 16:03:18 -97.053984 0.0117 BFGS: 21 16:03:18 -97.054060 0.0199 BFGS: 22 16:03:18 -97.054222 0.0303 BFGS: 23 16:03:18 -97.054409 0.0374 BFGS: 24 16:03:18 -97.054620 0.0428 BFGS: 25 16:03:18 -97.054846 0.0474 BFGS: 26 16:03:18 -97.055083 0.0515 BFGS: 27 16:03:18 -97.055329 0.0552 BFGS: 28 16:03:18 -97.055584 0.0586 BFGS: 29 16:03:18 -97.055844 0.0618 BFGS: 30 16:03:18 -97.056108 0.0648 BFGS: 31 16:03:18 -97.056375 0.0677 BFGS: 32 16:03:18 -97.056644 0.0705 BFGS: 33 16:03:18 -97.056915 0.0731 BFGS: 34 16:03:18 -97.057189 0.0756 BFGS: 35 16:03:18 -97.057466 0.0780 BFGS: 36 16:03:18 -97.057749 0.0804 BFGS: 37 16:03:18 -97.058047 0.0827 BFGS: 38 16:03:18 -97.058367 0.0848 BFGS: 39 16:03:18 -97.058717 0.0868 BFGS: 40 16:03:18 -97.059103 0.0886 BFGS: 41 16:03:18 -97.059525 0.0903 BFGS: 42 16:03:18 -97.059985 0.0919 BFGS: 43 16:03:18 -97.060482 0.0933 BFGS: 44 16:03:18 -97.061013 0.0946 BFGS: 45 16:03:18 -97.061579 0.0959 BFGS: 46 16:03:18 -97.062176 0.0970 BFGS: 47 16:03:18 -97.062805 0.0981 BFGS: 48 16:03:18 -97.063464 0.0991 BFGS: 49 16:03:18 -97.064153 0.1001 BFGS: 50 16:03:18 -97.064868 0.1011 BFGS: 51 16:03:19 -97.065609 0.1020 BFGS: 52 16:03:19 -97.066374 0.1028 BFGS: 53 16:03:19 -97.067160 0.1037 BFGS: 54 16:03:19 -97.067969 0.1045 BFGS: 55 16:03:19 -97.068802 0.1053 BFGS: 56 16:03:19 -97.069662 0.1060 BFGS: 57 16:03:19 -97.070553 0.1067 BFGS: 58 16:03:19 -97.071482 0.1074 BFGS: 59 16:03:19 -97.072456 0.1080 BFGS: 60 16:03:19 -97.073483 0.1083 BFGS: 61 16:03:19 -97.074572 0.1085 BFGS: 62 16:03:19 -97.075731 0.1085 BFGS: 63 16:03:19 -97.076970 0.1083 BFGS: 64 16:03:19 -97.078297 0.1080 BFGS: 65 16:03:19 -97.079718 0.1075 BFGS: 66 16:03:19 -97.081238 0.1067 BFGS: 67 16:03:19 -97.082861 0.1059 BFGS: 68 16:03:19 -97.084587 0.1049 BFGS: 69 16:03:19 -97.086416 0.1039 BFGS: 70 16:03:19 -97.088345 0.1030 BFGS: 71 16:03:19 -97.090373 0.1022 BFGS: 72 16:03:19 -97.092500 0.1013 BFGS: 73 16:03:19 -97.094727 0.1004 BFGS: 74 16:03:19 -97.097055 0.0995 BFGS: 75 16:03:19 -97.099485 0.0987 BFGS: 76 16:03:19 -97.102020 0.0979 BFGS: 77 16:03:20 -97.104663 0.0970 BFGS: 78 16:03:20 -97.107419 0.0960 BFGS: 79 16:03:20 -97.110290 0.0950 BFGS: 80 16:03:20 -97.113280 0.0941 BFGS: 81 16:03:20 -97.116391 0.0933 BFGS: 82 16:03:20 -97.119626 0.0925 BFGS: 83 16:03:20 -97.122988 0.0917 BFGS: 84 16:03:20 -97.126485 0.0909 BFGS: 85 16:03:20 -97.130127 0.0898 BFGS: 86 16:03:20 -97.133923 0.0885 BFGS: 87 16:03:20 -97.137885 0.0871 BFGS: 88 16:03:20 -97.142033 0.0856 BFGS: 89 16:03:20 -97.146475 0.0838 BFGS: 90 16:03:20 -97.151198 0.0816 BFGS: 91 16:03:20 -97.156190 0.0793 BFGS: 92 16:03:20 -97.161415 0.0769 BFGS: 93 16:03:20 -97.167068 0.0743 BFGS: 94 16:03:20 -97.173117 0.0706 BFGS: 95 16:03:20 -97.179525 0.0675 BFGS: 96 16:03:20 -97.186174 0.0654 BFGS: 97 16:03:20 -97.192942 0.0651 BFGS: 98 16:03:20 -97.199712 0.0643 BFGS: 99 16:03:20 -97.206370 0.0655 BFGS: 100 16:03:20 -97.212809 0.0678 BFGS: 101 16:03:20 -97.218943 0.0708 BFGS: 102 16:03:20 -97.224992 0.0738 BFGS: 103 16:03:20 -97.231097 0.0737 BFGS: 104 16:03:20 -97.237334 0.0735 BFGS: 105 16:03:20 -97.243685 0.0743 BFGS: 106 16:03:21 -97.250047 0.0757 BFGS: 107 16:03:21 -97.256427 0.0772 BFGS: 108 16:03:21 -97.262966 0.0779 BFGS: 109 16:03:21 -97.269671 0.0788 BFGS: 110 16:03:21 -97.276581 0.0815 BFGS: 111 16:03:21 -97.283639 0.0863 BFGS: 112 16:03:21 -97.290753 0.0933 BFGS: 113 16:03:21 -97.297803 0.1026 BFGS: 114 16:03:21 -97.304610 0.1143 BFGS: 115 16:03:21 -97.310893 0.1286 BFGS: 116 16:03:21 -97.316126 0.1461 BFGS: 117 16:03:21 -97.319094 0.1718 BFGS: 118 16:03:21 -97.319728 0.1839 BFGS: 119 16:03:21 -97.322330 0.2021 BFGS: 120 16:03:21 -97.324947 0.1873 BFGS: 121 16:03:21 -97.328087 0.1240 BFGS: 122 16:03:21 -97.330446 0.0531 BFGS: 123 16:03:22 -97.331502 0.0079 BFGS: 124 16:03:22 -97.331533 0.0046 BFGS: 125 16:03:22 -97.331545 0.0015 BFGS: 126 16:03:22 -97.331547 0.0003 BFGS: 127 16:03:22 -97.331547 0.0000 BFGS: 128 16:03:22 -97.331547 0.0000 BFGS: 129 16:03:22 -97.331547 0.0000 BFGS: 130 16:03:22 -97.331547 0.0000 Minimization converged after 130 steps. Maximum force component: 6.199648594514388e-09 eV/Angstrom Maximum stress component: 8.634578484661729e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.21455094e-29 2.36509462e-29 4.18357074e-01] [0.00000000e+00 1.03900403e-16 5.81642926e-01] [6.66666667e-01 3.33333333e-01 7.51690407e-01] [6.66666667e-01 3.33333333e-01 9.14976260e-01] [3.33333333e-01 6.66666667e-01 8.50237402e-02] [3.33333333e-01 6.66666667e-01 2.48309593e-01] [1.14897458e-17 2.95636828e-29 2.48192283e-01] [1.00000000e+00 1.77382097e-28 7.51807717e-01] [6.66666667e-01 3.33333333e-01 5.81525616e-01] [6.66666667e-01 3.33333333e-01 8.51410502e-02] [3.33333333e-01 6.66666667e-01 9.14858950e-01] [3.33333333e-01 6.66666667e-01 4.18474384e-01]] cellpar = Cell([[2.4649110682773414, -4.901146173524668e-19, 9.195937992729991e-16], [-1.2324555341386707, 2.134675603197605, 1.779463812410778e-14], [9.704131588957984e-15, 3.01767008424014e-13, 21.02165466200364]]) forces = [[ 2.86191840e-24 8.89962949e-23 6.19964859e-09] [-2.86191365e-24 -8.89962957e-23 -6.19964859e-09] [ 2.86191689e-24 8.89962957e-23 6.19964859e-09] [-2.86191840e-24 -8.89962949e-23 -6.19964859e-09] [ 2.86191851e-24 8.89962957e-23 6.19964859e-09] [-2.86191775e-24 -8.89962946e-23 -6.19964859e-09] [ 2.20998975e-24 6.87235451e-23 4.78741076e-09] [-2.20999050e-24 -6.87235440e-23 -4.78741076e-09] [ 2.20999126e-24 6.87235455e-23 4.78741076e-09] [-2.20998991e-24 -6.87235455e-23 -4.78741076e-09] [ 2.20998932e-24 6.87235458e-23 4.78741076e-09] [-2.20999040e-24 -6.87235440e-23 -4.78741076e-09]] stress = [-8.63457848e-10 -8.63457848e-10 2.80898486e-10 7.40484797e-24 4.77645931e-24 -5.37577227e-25] energy per atom = -6.816818388658928 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0