element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 16:38:59 -317.832965 0.860975 BFGS: 1 16:39:00 -317.870101 0.864650 BFGS: 2 16:39:01 -318.013745 0.878134 BFGS: 3 16:39:02 -318.148809 0.888990 BFGS: 4 16:39:03 -318.276584 0.895647 BFGS: 5 16:39:04 -318.397597 0.896137 BFGS: 6 16:39:05 -318.511813 0.888652 BFGS: 7 16:39:06 -318.618964 0.872144 BFGS: 8 16:39:07 -318.718938 0.846755 BFGS: 9 16:39:08 -318.812072 0.813816 BFGS: 10 16:39:09 -318.899198 0.775362 BFGS: 11 16:39:10 -318.981454 0.733477 BFGS: 12 16:39:11 -319.060017 0.689835 BFGS: 13 16:39:12 -319.135902 0.645519 BFGS: 14 16:39:12 -319.209849 0.601020 BFGS: 15 16:39:13 -319.282305 0.556328 BFGS: 16 16:39:14 -319.353452 0.511084 BFGS: 17 16:39:15 -319.423266 0.506059 BFGS: 18 16:39:16 -319.491580 0.506421 BFGS: 19 16:39:17 -319.558148 0.499268 BFGS: 20 16:39:18 -319.622684 0.484733 BFGS: 21 16:39:19 -319.684892 0.462838 BFGS: 22 16:39:20 -319.744470 0.433438 BFGS: 23 16:39:21 -319.801083 0.396142 BFGS: 24 16:39:23 -319.854285 0.350145 BFGS: 25 16:39:25 -319.903324 0.293745 BFGS: 26 16:39:27 -319.946661 0.222818 BFGS: 27 16:39:28 -319.980343 0.123389 BFGS: 28 16:39:28 -319.991963 0.119562 BFGS: 29 16:39:29 -319.999210 0.101449 BFGS: 30 16:39:30 -320.006393 0.052824 BFGS: 31 16:39:31 -320.007356 0.031322 BFGS: 32 16:39:32 -320.007456 0.028559 BFGS: 33 16:39:33 -320.007554 0.026949 BFGS: 34 16:39:34 -320.007650 0.026248 BFGS: 35 16:39:35 -320.007729 0.026374 BFGS: 36 16:39:36 -320.007802 0.026705 BFGS: 37 16:39:37 -320.007913 0.026718 BFGS: 38 16:39:38 -320.008090 0.025578 BFGS: 39 16:39:39 -320.008305 0.022535 BFGS: 40 16:39:40 -320.008489 0.018421 BFGS: 41 16:39:41 -320.008628 0.015378 BFGS: 42 16:39:42 -320.008764 0.016773 BFGS: 43 16:39:43 -320.008924 0.017795 BFGS: 44 16:39:44 -320.009085 0.018223 BFGS: 45 16:39:45 -320.009209 0.018353 BFGS: 46 16:39:46 -320.009297 0.018097 BFGS: 47 16:39:47 -320.009365 0.012214 BFGS: 48 16:39:48 -320.009406 0.005169 BFGS: 49 16:39:49 -320.009421 0.004792 BFGS: 50 16:39:50 -320.009426 0.002693 BFGS: 51 16:39:50 -320.009428 0.001406 BFGS: 52 16:39:51 -320.009429 0.000567 BFGS: 53 16:39:52 -320.009429 0.000178 BFGS: 54 16:39:53 -320.009429 0.000099 BFGS: 55 16:39:54 -320.009429 0.000073 BFGS: 56 16:39:55 -320.009429 0.000040 BFGS: 57 16:39:56 -320.009429 0.000011 BFGS: 58 16:39:57 -320.009429 0.000004 BFGS: 59 16:39:58 -320.009429 0.000003 BFGS: 60 16:39:59 -320.009429 0.000002 BFGS: 61 16:40:00 -320.009429 0.000001 BFGS: 62 16:40:01 -320.009429 0.000001 BFGS: 63 16:40:02 -320.009429 0.000001 BFGS: 64 16:40:03 -320.009429 0.000000 BFGS: 65 16:40:04 -320.009429 0.000000 BFGS: 66 16:40:05 -320.009429 0.000000 BFGS: 67 16:40:06 -320.009429 0.000000 BFGS: 68 16:40:07 -320.009429 0.000000 BFGS: 69 16:40:08 -320.009429 0.000000 BFGS: 70 16:40:09 -320.009429 0.000000 BFGS: 71 16:40:10 -320.009429 0.000000 BFGS: 72 16:40:10 -320.009429 0.000000 BFGS: 73 16:40:11 -320.009429 0.000000 BFGS: 74 16:40:12 -320.009429 0.000000 BFGS: 75 16:40:13 -320.009429 0.000000 BFGS: 76 16:40:14 -320.009429 0.000000 Minimization converged after 76 steps. Maximum force component: 7.883011024273273e-09 eV/Angstrom Maximum stress component: 9.626219452517871e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.78290791e-31 7.66838309e-31 5.17842650e-01] [0.00000000e+00 1.01663372e-16 4.82157350e-01] [6.66666667e-01 3.33333333e-01 8.51175983e-01] [6.66666667e-01 3.33333333e-01 8.15490683e-01] [3.33333333e-01 6.66666667e-01 1.84509317e-01] [3.33333333e-01 6.66666667e-01 1.48824017e-01] [2.27720163e-31 1.06261880e-30 6.72731262e-01] [0.00000000e+00 3.99851404e-31 3.27268738e-01] [6.66666667e-01 3.33333333e-01 6.06459505e-03] [6.66666667e-01 3.33333333e-01 6.60602072e-01] [3.33333333e-01 6.66666667e-01 3.39397928e-01] [3.33333333e-01 6.66666667e-01 9.93935405e-01] [6.28723114e-31 1.02975430e-30 7.08558325e-01] [0.00000000e+00 3.88896571e-31 2.91441675e-01] [6.66666667e-01 3.33333333e-01 4.18916585e-02] [6.66666667e-01 3.33333333e-01 6.24775008e-01] [3.33333333e-01 6.66666667e-01 3.75224992e-01] [3.33333333e-01 6.66666667e-01 9.58108341e-01] [6.29509636e-31 1.18312196e-30 7.67603697e-01] [0.00000000e+00 3.45077239e-31 2.32396303e-01] [6.66666667e-01 3.33333333e-01 1.00937030e-01] [6.66666667e-01 3.33333333e-01 5.65729636e-01] [3.33333333e-01 6.66666667e-01 4.34270364e-01] [3.33333333e-01 6.66666667e-01 8.99062970e-01] [7.09704579e-31 9.64025302e-31 8.03474298e-01] [0.00000000e+00 3.25906281e-31 1.96525702e-01] [6.66666667e-01 3.33333333e-01 1.36807631e-01] [6.66666667e-01 3.33333333e-01 5.29859035e-01] [3.33333333e-01 6.66666667e-01 4.70140965e-01] [3.33333333e-01 6.66666667e-01 8.63192369e-01] [9.22930561e-31 1.31457996e-30 9.10465580e-01] [0.00000000e+00 1.12287038e-31 8.95344204e-02] [6.66666667e-01 3.33333333e-01 2.43798913e-01] [6.66666667e-01 3.33333333e-01 4.22867754e-01] [3.33333333e-01 6.66666667e-01 5.77132246e-01] [3.33333333e-01 6.66666667e-01 7.56201087e-01] [6.62374134e-31 1.24885096e-30 9.46706925e-01] [0.00000000e+00 7.05217373e-32 5.32930747e-02] [6.66666667e-01 3.33333333e-01 2.80040259e-01] [6.66666667e-01 3.33333333e-01 3.86626408e-01] [3.33333333e-01 6.66666667e-01 6.13373592e-01] [3.33333333e-01 6.66666667e-01 7.19959741e-01]] cellpar = Cell([[2.5984481965604824, -6.728546227578114e-20, 4.0608759813435207e-17], [-1.2992240982802412, 2.2503221486392384, -3.3001156851835224e-17], [7.027487355343073e-16, -2.535031468401581e-16, 44.48985619120142]]) forces = [[ 1.33391117e-26 -4.81191740e-27 8.44475219e-10] [-1.33390120e-26 4.81174481e-27 -8.44475219e-10] [ 1.33391152e-26 -4.81184344e-27 8.44475219e-10] [-1.33389408e-26 4.81162154e-27 -8.44475219e-10] [ 1.33391401e-26 -4.81191740e-27 8.44475219e-10] [-1.33389693e-26 4.81172016e-27 -8.44475219e-10] [-1.24517591e-25 4.49173873e-26 -7.88301102e-09] [ 1.24517541e-25 -4.49173010e-26 7.88301102e-09] [-1.24517591e-25 4.49172394e-26 -7.88301102e-09] [ 1.24517647e-25 -4.49172887e-26 7.88301102e-09] [-1.24517591e-25 4.49173380e-26 -7.88301102e-09] [ 1.24517519e-25 -4.49172887e-26 7.88301102e-09] [ 3.34997284e-28 -1.20729789e-28 2.12270469e-11] [-3.34954579e-28 1.20853066e-28 -2.12270469e-11] [ 3.35011519e-28 -1.20754444e-28 2.12270469e-11] [-3.35068458e-28 1.20853066e-28 -2.12270469e-11] [ 3.34961697e-28 -1.20754444e-28 2.12270469e-11] [-3.34954579e-28 1.20853066e-28 -2.12270469e-11] [ 8.63791626e-27 -3.11602964e-27 5.46842230e-10] [-8.63787355e-27 3.11595568e-27 -5.46842230e-10] [ 8.63774722e-27 -3.11595568e-27 5.46842230e-10] [-8.63787444e-27 3.11595568e-27 -5.46842230e-10] [ 8.63786911e-27 -3.11598033e-27 5.46842230e-10] [-8.63785932e-27 3.11598033e-27 -5.46842230e-10] [-8.72200689e-26 3.14629386e-26 -5.52175241e-09] [ 8.72201259e-26 -3.14630865e-26 5.52175241e-09] [-8.72200191e-26 3.14629016e-26 -5.52175241e-09] [ 8.72201259e-26 -3.14630372e-26 5.52175241e-09] [-8.72201259e-26 3.14629632e-26 -5.52175241e-09] [ 8.72201686e-26 -3.14631358e-26 5.52175241e-09] [-4.87546321e-26 1.75873080e-26 -3.08656764e-09] [ 4.87544613e-26 -1.75871601e-26 3.08656764e-09] [-4.87545752e-26 1.75871601e-26 -3.08656764e-09] [ 4.87544898e-26 -1.75871601e-26 3.08656764e-09] [-4.87544044e-26 1.75872094e-26 -3.08656764e-09] [ 4.87544186e-26 -1.75871847e-26 3.08656764e-09] [-1.95113789e-26 7.03847643e-27 -1.23524113e-09] [ 1.95115640e-26 -7.03830384e-27 1.23524113e-09] [-1.95114643e-26 7.03850108e-27 -1.23524113e-09] [ 1.95116138e-26 -7.03835315e-27 1.23524113e-09] [-1.95113576e-26 7.03850108e-27 -1.23524113e-09] [ 1.95116209e-26 -7.03840246e-27 1.23524113e-09]] stress = [-9.62621945e-11 -9.62621945e-11 -8.39026231e-11 1.49179592e-25 -2.57324851e-25 2.56214324e-26] energy per atom = -0.22492159368996076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0