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 10:39:54 -124.241738 1.990853 BFGS: 1 10:39:58 -124.601224 1.311970 BFGS: 2 10:40:01 -124.867882 1.100109 BFGS: 3 10:40:05 -124.936102 0.989771 BFGS: 4 10:40:08 -125.044187 0.778423 BFGS: 5 10:40:11 -125.113314 0.584297 BFGS: 6 10:40:16 -125.154677 0.407119 BFGS: 7 10:40:20 -125.177321 0.250714 BFGS: 8 10:40:24 -125.189434 0.194263 BFGS: 9 10:40:28 -125.204932 0.181527 BFGS: 10 10:40:33 -125.217711 0.174011 BFGS: 11 10:40:38 -125.222879 0.171326 BFGS: 12 10:40:42 -125.225009 0.145157 BFGS: 13 10:40:45 -125.226242 0.126015 BFGS: 14 10:40:50 -125.228007 0.106827 BFGS: 15 10:40:54 -125.230420 0.126771 BFGS: 16 10:40:58 -125.233398 0.154230 BFGS: 17 10:41:02 -125.236466 0.132482 BFGS: 18 10:41:06 -125.238861 0.078794 BFGS: 19 10:41:09 -125.240073 0.049037 BFGS: 20 10:41:13 -125.240582 0.040192 BFGS: 21 10:41:17 -125.240824 0.026627 BFGS: 22 10:41:21 -125.240975 0.019713 BFGS: 23 10:41:25 -125.241051 0.018338 BFGS: 24 10:41:28 -125.241089 0.017694 BFGS: 25 10:41:32 -125.241125 0.019023 BFGS: 26 10:41:36 -125.241184 0.019485 BFGS: 27 10:41:41 -125.241279 0.024187 BFGS: 28 10:41:46 -125.241409 0.026810 BFGS: 29 10:41:51 -125.241541 0.024147 BFGS: 30 10:41:54 -125.241631 0.018093 BFGS: 31 10:41:58 -125.241673 0.008683 BFGS: 32 10:42:03 -125.241688 0.005899 BFGS: 33 10:42:07 -125.241692 0.003347 BFGS: 34 10:42:11 -125.241693 0.003646 BFGS: 35 10:42:15 -125.241694 0.003628 BFGS: 36 10:42:20 -125.241695 0.003383 BFGS: 37 10:42:25 -125.241697 0.002843 BFGS: 38 10:42:29 -125.241700 0.003502 BFGS: 39 10:42:34 -125.241704 0.004555 BFGS: 40 10:42:38 -125.241708 0.004135 BFGS: 41 10:42:42 -125.241710 0.002403 BFGS: 42 10:42:46 -125.241711 0.001267 BFGS: 43 10:42:50 -125.241711 0.000389 BFGS: 44 10:42:54 -125.241711 0.000084 BFGS: 45 10:42:58 -125.241711 0.000016 BFGS: 46 10:43:02 -125.241711 0.000005 BFGS: 47 10:43:06 -125.241711 0.000002 BFGS: 48 10:43:10 -125.241711 0.000001 BFGS: 49 10:43:14 -125.241711 0.000000 BFGS: 50 10:43:18 -125.241711 0.000000 BFGS: 51 10:43:22 -125.241711 0.000000 BFGS: 52 10:43:26 -125.241711 0.000000 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