element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:14:02 -124.241738 1.9909 BFGS: 1 16:14:02 -124.601224 1.3120 BFGS: 2 16:14:03 -124.867882 1.1001 BFGS: 3 16:14:03 -124.936102 0.9898 BFGS: 4 16:14:03 -125.044187 0.7784 BFGS: 5 16:14:04 -125.113314 0.5843 BFGS: 6 16:14:04 -125.154677 0.4071 BFGS: 7 16:14:05 -125.177321 0.2507 BFGS: 8 16:14:05 -125.189434 0.1943 BFGS: 9 16:14:05 -125.204932 0.1815 BFGS: 10 16:14:06 -125.217711 0.1740 BFGS: 11 16:14:06 -125.222879 0.1713 BFGS: 12 16:14:07 -125.225009 0.1452 BFGS: 13 16:14:07 -125.226242 0.1260 BFGS: 14 16:14:08 -125.228007 0.1068 BFGS: 15 16:14:08 -125.230420 0.1268 BFGS: 16 16:14:09 -125.233398 0.1542 BFGS: 17 16:14:09 -125.236466 0.1325 BFGS: 18 16:14:10 -125.238861 0.0788 BFGS: 19 16:14:10 -125.240073 0.0490 BFGS: 20 16:14:11 -125.240582 0.0402 BFGS: 21 16:14:12 -125.240824 0.0266 BFGS: 22 16:14:12 -125.240975 0.0197 BFGS: 23 16:14:13 -125.241051 0.0183 BFGS: 24 16:14:13 -125.241089 0.0177 BFGS: 25 16:14:14 -125.241125 0.0190 BFGS: 26 16:14:14 -125.241184 0.0195 BFGS: 27 16:14:15 -125.241279 0.0242 BFGS: 28 16:14:16 -125.241409 0.0268 BFGS: 29 16:14:16 -125.241541 0.0241 BFGS: 30 16:14:17 -125.241631 0.0181 BFGS: 31 16:14:17 -125.241673 0.0087 BFGS: 32 16:14:18 -125.241688 0.0059 BFGS: 33 16:14:18 -125.241692 0.0033 BFGS: 34 16:14:19 -125.241693 0.0036 BFGS: 35 16:14:19 -125.241694 0.0036 BFGS: 36 16:14:20 -125.241695 0.0034 BFGS: 37 16:14:20 -125.241697 0.0028 BFGS: 38 16:14:21 -125.241700 0.0035 BFGS: 39 16:14:21 -125.241704 0.0046 BFGS: 40 16:14:22 -125.241708 0.0041 BFGS: 41 16:14:22 -125.241710 0.0024 BFGS: 42 16:14:23 -125.241711 0.0013 BFGS: 43 16:14:23 -125.241711 0.0004 BFGS: 44 16:14:24 -125.241711 0.0001 BFGS: 45 16:14:24 -125.241711 0.0000 BFGS: 46 16:14:25 -125.241711 0.0000 BFGS: 47 16:14:25 -125.241711 0.0000 BFGS: 48 16:14:26 -125.241711 0.0000 BFGS: 49 16:14:26 -125.241711 0.0000 BFGS: 50 16:14:26 -125.241711 0.0000 BFGS: 51 16:14:27 -125.241711 0.0000 BFGS: 52 16:14:27 -125.241711 0.0000 Minimization converged after 52 steps. Maximum force component: 4.784292452392382e-09 eV/Angstrom Maximum stress component: 4.507864907485061e-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 = [[4.94544352e-02 7.67262279e-35 1.20875234e-01] [9.50545565e-01 0.00000000e+00 8.79124766e-01] [5.49454435e-01 5.00000000e-01 1.20875234e-01] [4.50545565e-01 5.00000000e-01 8.79124766e-01] [5.51066230e-01 0.00000000e+00 3.47117924e-01] [4.48933770e-01 0.00000000e+00 6.52882076e-01] [5.10662301e-02 5.00000000e-01 3.47117924e-01] [9.48933770e-01 5.00000000e-01 6.52882076e-01] [2.16000167e-01 4.60357367e-34 9.35916296e-01] [7.83999833e-01 3.35677247e-35 6.40837040e-02] [7.16000167e-01 5.00000000e-01 9.35916296e-01] [2.83999833e-01 5.00000000e-01 6.40837040e-02] [7.32064800e-01 0.00000000e+00 4.22002585e-01] [2.67935200e-01 7.67262279e-35 5.77997415e-01] [2.32064800e-01 5.00000000e-01 4.22002585e-01] [7.67935200e-01 5.00000000e-01 5.77997415e-01]] cellpar = Cell([[8.996214894286318, 9.984460021417222e-21, 0.11079255008834285], [-1.263345663814467e-20, 2.5101324518093766, -7.661359880844535e-19], [0.546661544044228, -1.2854601090974574e-18, 4.023529657627852]]) forces = [[ 7.23085012e-10 8.25480550e-28 -2.56663438e-09] [-7.23085012e-10 -8.25542430e-28 2.56663438e-09] [ 7.23085012e-10 8.25480550e-28 -2.56663438e-09] [-7.23085012e-10 -8.25480550e-28 2.56663438e-09] [-2.47729894e-09 8.02774901e-28 -2.54603221e-09] [ 2.47729894e-09 -8.02728491e-28 2.54603221e-09] [-2.47729894e-09 8.02713021e-28 -2.54603221e-09] [ 2.47729894e-09 -8.02558322e-28 2.54603221e-09] [ 6.03678802e-10 -1.12020030e-28 3.59401503e-10] [-6.03678802e-10 1.12020030e-28 -3.59401503e-10] [ 6.03678802e-10 -1.12020030e-28 3.59401503e-10] [-6.03678802e-10 1.12020030e-28 -3.59401503e-10] [-2.13341313e-09 1.52101748e-27 -4.78429245e-09] [ 2.13341313e-09 -1.52101748e-27 4.78429245e-09] [-2.13341313e-09 1.52101748e-27 -4.78429245e-09] [ 2.13341313e-09 -1.52101554e-27 4.78429245e-09]] stress = [ 2.82680689e-10 3.63564456e-10 4.50786491e-10 -5.08555167e-31 -1.14618808e-10 1.26550576e-30] energy per atom = -0.5138816923072715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0