element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 17:46:21 -97.047905 0.055114 BFGS: 1 17:46:21 -97.048049 0.055196 BFGS: 2 17:46:21 -97.050256 0.061737 BFGS: 3 17:46:21 -97.050507 0.069811 BFGS: 4 17:46:21 -97.053351 0.132956 BFGS: 5 17:46:21 -97.056334 0.167984 BFGS: 6 17:46:21 -97.059799 0.191069 BFGS: 7 17:46:21 -97.063640 0.209303 BFGS: 8 17:46:21 -97.067750 0.230649 BFGS: 9 17:46:21 -97.072064 0.254181 BFGS: 10 17:46:21 -97.076544 0.275125 BFGS: 11 17:46:21 -97.081164 0.293904 BFGS: 12 17:46:21 -97.085905 0.310730 BFGS: 13 17:46:21 -97.090752 0.325693 BFGS: 14 17:46:21 -97.095686 0.338747 BFGS: 15 17:46:21 -97.100683 0.349710 BFGS: 16 17:46:21 -97.105728 0.358396 BFGS: 17 17:46:21 -97.110810 0.364455 BFGS: 18 17:46:21 -97.115919 0.367304 BFGS: 19 17:46:21 -97.121047 0.366125 BFGS: 20 17:46:21 -97.126196 0.359776 BFGS: 21 17:46:21 -97.131381 0.346604 BFGS: 22 17:46:22 -97.136651 0.323995 BFGS: 23 17:46:22 -97.142107 0.287138 BFGS: 24 17:46:22 -97.147973 0.232483 BFGS: 25 17:46:22 -97.153930 0.122113 BFGS: 26 17:46:22 -97.156732 0.050935 BFGS: 27 17:46:22 -97.158284 0.005655 BFGS: 28 17:46:22 -97.158524 0.007085 BFGS: 29 17:46:22 -97.158531 0.002244 BFGS: 30 17:46:22 -97.158531 0.002040 BFGS: 31 17:46:22 -97.158532 0.002038 BFGS: 32 17:46:22 -97.158532 0.002037 BFGS: 33 17:46:22 -97.158534 0.002980 BFGS: 34 17:46:22 -97.158538 0.004650 BFGS: 35 17:46:22 -97.158548 0.007124 BFGS: 36 17:46:22 -97.158574 0.011211 BFGS: 37 17:46:22 -97.158645 0.018477 BFGS: 38 17:46:22 -97.158760 0.025854 BFGS: 39 17:46:22 -97.158891 0.031011 BFGS: 40 17:46:22 -97.159039 0.035251 BFGS: 41 17:46:22 -97.159229 0.037821 BFGS: 42 17:46:22 -97.159470 0.038858 BFGS: 43 17:46:22 -97.159750 0.038930 BFGS: 44 17:46:22 -97.160056 0.038541 BFGS: 45 17:46:22 -97.160380 0.037970 BFGS: 46 17:46:22 -97.160718 0.037337 BFGS: 47 17:46:23 -97.161073 0.036594 BFGS: 48 17:46:23 -97.161443 0.035806 BFGS: 49 17:46:23 -97.161822 0.035075 BFGS: 50 17:46:23 -97.162211 0.034412 BFGS: 51 17:46:23 -97.162608 0.033788 BFGS: 52 17:46:23 -97.163008 0.033316 BFGS: 53 17:46:23 -97.163410 0.032992 BFGS: 54 17:46:23 -97.163818 0.032780 BFGS: 55 17:46:23 -97.164236 0.032610 BFGS: 56 17:46:23 -97.164682 0.032287 BFGS: 57 17:46:23 -97.165168 0.031670 BFGS: 58 17:46:23 -97.165700 0.030739 BFGS: 59 17:46:23 -97.166277 0.029595 BFGS: 60 17:46:23 -97.166898 0.028357 BFGS: 61 17:46:23 -97.167560 0.027106 BFGS: 62 17:46:23 -97.168260 0.025901 BFGS: 63 17:46:24 -97.168996 0.024778 BFGS: 64 17:46:24 -97.169768 0.023741 BFGS: 65 17:46:24 -97.170573 0.022801 BFGS: 66 17:46:24 -97.171409 0.021974 BFGS: 67 17:46:24 -97.172274 0.021270 BFGS: 68 17:46:24 -97.173171 0.020677 BFGS: 69 17:46:24 -97.174103 0.020172 BFGS: 70 17:46:24 -97.175078 0.019716 BFGS: 71 17:46:24 -97.176106 0.019268 BFGS: 72 17:46:24 -97.177197 0.018803 BFGS: 73 17:46:24 -97.178365 0.018320 BFGS: 74 17:46:24 -97.179627 0.018150 BFGS: 75 17:46:24 -97.180992 0.017985 BFGS: 76 17:46:24 -97.182473 0.017827 BFGS: 77 17:46:24 -97.184076 0.017680 BFGS: 78 17:46:24 -97.185807 0.017527 BFGS: 79 17:46:24 -97.187669 0.017361 BFGS: 80 17:46:25 -97.189667 0.017200 BFGS: 81 17:46:25 -97.191796 0.017092 BFGS: 82 17:46:25 -97.194057 0.017038 BFGS: 83 17:46:25 -97.196459 0.017028 BFGS: 84 17:46:25 -97.199004 0.017083 BFGS: 85 17:46:25 -97.201698 0.017215 BFGS: 86 17:46:25 -97.204546 0.017393 BFGS: 87 17:46:25 -97.207572 0.017860 BFGS: 88 17:46:25 -97.210778 0.018748 BFGS: 89 17:46:25 -97.214160 0.019719 BFGS: 90 17:46:25 -97.217738 0.020897 BFGS: 91 17:46:25 -97.221506 0.022066 BFGS: 92 17:46:25 -97.225612 0.024959 BFGS: 93 17:46:25 -97.229930 0.026582 BFGS: 94 17:46:25 -97.234630 0.027930 BFGS: 95 17:46:25 -97.239861 0.033317 BFGS: 96 17:46:25 -97.245275 0.035624 BFGS: 97 17:46:25 -97.251173 0.036254 BFGS: 98 17:46:25 -97.257500 0.035549 BFGS: 99 17:46:25 -97.264042 0.033543 BFGS: 100 17:46:25 -97.270668 0.030560 BFGS: 101 17:46:25 -97.277263 0.030731 BFGS: 102 17:46:26 -97.283916 0.034940 BFGS: 103 17:46:26 -97.290107 0.034916 BFGS: 104 17:46:26 -97.296658 0.033867 BFGS: 105 17:46:26 -97.303729 0.036389 BFGS: 106 17:46:26 -97.310763 0.036849 BFGS: 107 17:46:26 -97.318111 0.035191 BFGS: 108 17:46:26 -97.325814 0.031194 BFGS: 109 17:46:26 -97.333677 0.023952 BFGS: 110 17:46:26 -97.341084 0.016046 BFGS: 111 17:46:26 -97.345281 0.009295 BFGS: 112 17:46:26 -97.346058 0.005634 BFGS: 113 17:46:26 -97.346113 0.002915 BFGS: 114 17:46:26 -97.346115 0.002414 BFGS: 115 17:46:26 -97.346117 0.001093 BFGS: 116 17:46:26 -97.346117 0.000590 BFGS: 117 17:46:26 -97.346117 0.000206 BFGS: 118 17:46:26 -97.346117 0.000068 BFGS: 119 17:46:26 -97.346117 0.000012 BFGS: 120 17:46:26 -97.346117 0.000001 BFGS: 121 17:46:26 -97.346117 0.000000 BFGS: 122 17:46:26 -97.346117 0.000000 BFGS: 123 17:46:27 -97.346117 0.000000 Minimization converged after 123 steps. Maximum force component: 6.875306620461309e-10 eV/Angstrom Maximum stress component: 3.231431392626883e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.19502260e-30 8.87015650e-30 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 9.14191175e-01] [6.66666667e-01 3.33333333e-01 4.14191175e-01] [6.66666667e-01 3.33333333e-01 8.58088253e-02] [3.33333333e-01 6.66666667e-01 5.85808825e-01] [3.33333333e-01 6.66666667e-01 8.56850389e-02] [6.66666667e-01 3.33333333e-01 5.85685039e-01] [6.66666667e-01 3.33333333e-01 9.14314961e-01] [3.33333333e-01 6.66666667e-01 4.14314961e-01]] cellpar = Cell([[2.4646188256181456, 5.364905943648317e-19, -3.3757598576432692e-16], [-1.2323094128090728, 2.134422513630688, -1.4213420371550984e-14], [-4.494291291070623e-15, -2.2504978563129311e-13, 20.858669007954663]]) forces = [[-2.10626156e-30 1.40313540e-30 1.71401964e-31] [ 1.86323138e-30 -1.54344894e-30 1.01448938e-44] [ 1.62020120e-31 -2.80627079e-31 -5.14205891e-31] [-2.83535210e-30 4.20940619e-31 -2.44803558e-45] [-1.06450075e-25 -5.33042129e-24 4.94048626e-10] [-1.06448151e-25 -5.33042266e-24 4.94048626e-10] [ 1.06449994e-25 5.33042115e-24 -4.94048626e-10] [ 1.06447726e-25 5.33042340e-24 -4.94048626e-10] [-1.48137913e-25 -7.41795280e-24 6.87530662e-10] [-1.48138723e-25 -7.41795308e-24 6.87530662e-10] [ 1.48139168e-25 7.41795287e-24 -6.87530662e-10] [ 1.48139513e-25 7.41795172e-24 -6.87530662e-10]] stress = [-3.23143139e-11 -3.23143139e-11 -3.41260738e-13 -3.50947310e-25 -7.00930681e-27 1.80030585e-26] energy per atom = -6.818032586067524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0