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: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== 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 09:34:50 -89.024151 1.285269 BFGS: 1 09:34:51 -89.069875 1.196439 BFGS: 2 09:34:51 -89.177571 0.946484 BFGS: 3 09:34:51 -89.259712 0.684388 BFGS: 4 09:34:51 -89.315083 0.409661 BFGS: 5 09:34:51 -89.342441 0.121778 BFGS: 6 09:34:51 -89.345389 0.056623 BFGS: 7 09:34:51 -89.345560 0.056614 BFGS: 8 09:34:51 -89.355661 0.055727 BFGS: 9 09:34:51 -89.365456 0.053953 BFGS: 10 09:34:51 -89.374823 0.051033 BFGS: 11 09:34:51 -89.383533 0.051327 BFGS: 12 09:34:51 -89.391279 0.053100 BFGS: 13 09:34:51 -89.397660 0.052307 BFGS: 14 09:34:51 -89.402180 0.048086 BFGS: 15 09:34:51 -89.404249 0.038244 BFGS: 16 09:34:52 -89.404510 0.033734 BFGS: 17 09:34:52 -89.404982 0.015762 BFGS: 18 09:34:52 -89.405108 0.006329 BFGS: 19 09:34:52 -89.405124 0.003568 BFGS: 20 09:34:52 -89.405126 0.003748 BFGS: 21 09:34:52 -89.405127 0.003720 BFGS: 22 09:34:52 -89.405128 0.003646 BFGS: 23 09:34:52 -89.405129 0.003511 BFGS: 24 09:34:52 -89.405132 0.003784 BFGS: 25 09:34:52 -89.405141 0.006532 BFGS: 26 09:34:52 -89.405163 0.011019 BFGS: 27 09:34:52 -89.405224 0.018588 BFGS: 28 09:34:52 -89.405349 0.027923 BFGS: 29 09:34:52 -89.405493 0.034746 BFGS: 30 09:34:53 -89.405654 0.040360 BFGS: 31 09:34:53 -89.405827 0.045413 BFGS: 32 09:34:53 -89.406006 0.050224 BFGS: 33 09:34:53 -89.406190 0.054940 BFGS: 34 09:34:53 -89.406376 0.059626 BFGS: 35 09:34:53 -89.406563 0.064323 BFGS: 36 09:34:53 -89.406752 0.069047 BFGS: 37 09:34:53 -89.406942 0.073819 BFGS: 38 09:34:53 -89.407132 0.078648 BFGS: 39 09:34:53 -89.407322 0.083542 BFGS: 40 09:34:53 -89.407510 0.088501 BFGS: 41 09:34:53 -89.407697 0.093528 BFGS: 42 09:34:53 -89.407882 0.098621 BFGS: 43 09:34:54 -89.408063 0.103780 BFGS: 44 09:34:54 -89.408241 0.109001 BFGS: 45 09:34:54 -89.408416 0.114283 BFGS: 46 09:34:54 -89.408586 0.119622 BFGS: 47 09:34:55 -89.408751 0.125015 BFGS: 48 09:34:55 -89.408913 0.130458 BFGS: 49 09:34:56 -89.409071 0.135950 BFGS: 50 09:34:56 -89.409226 0.141476 BFGS: 51 09:34:57 -89.409380 0.147050 BFGS: 52 09:34:57 -89.409533 0.152670 BFGS: 53 09:34:58 -89.409687 0.158317 BFGS: 54 09:34:58 -89.409843 0.163977 BFGS: 55 09:34:59 -89.410002 0.169635 BFGS: 56 09:34:59 -89.410168 0.175276 BFGS: 57 09:35:00 -89.410342 0.180938 BFGS: 58 09:35:00 -89.410524 0.186615 BFGS: 59 09:35:01 -89.410716 0.192301 BFGS: 60 09:35:01 -89.410918 0.198013 BFGS: 61 09:35:02 -89.411129 0.203763 BFGS: 62 09:35:02 -89.411350 0.209553 BFGS: 63 09:35:02 -89.411581 0.215381 BFGS: 64 09:35:03 -89.411823 0.221251 BFGS: 65 09:35:04 -89.412077 0.227166 BFGS: 66 09:35:04 -89.412340 0.233129 BFGS: 67 09:35:05 -89.412615 0.239146 BFGS: 68 09:35:05 -89.412901 0.245223 BFGS: 69 09:35:06 -89.413201 0.251381 BFGS: 70 09:35:06 -89.413511 0.257636 BFGS: 71 09:35:07 -89.413831 0.263987 BFGS: 72 09:35:07 -89.414159 0.270427 BFGS: 73 09:35:08 -89.414493 0.276974 BFGS: 74 09:35:08 -89.414833 0.283637 BFGS: 75 09:35:08 -89.415181 0.290433 BFGS: 76 09:35:09 -89.415529 0.297225 BFGS: 77 09:35:09 -89.415875 0.304186 BFGS: 78 09:35:10 -89.416218 0.311317 BFGS: 79 09:35:10 -89.416556 0.318615 BFGS: 80 09:35:11 -89.416888 0.326081 BFGS: 81 09:35:11 -89.417213 0.333721 BFGS: 82 09:35:11 -89.417530 0.341553 BFGS: 83 09:35:12 -89.417837 0.349576 BFGS: 84 09:35:13 -89.418135 0.357811 BFGS: 85 09:35:13 -89.418422 0.366276 BFGS: 86 09:35:13 -89.418697 0.374956 BFGS: 87 09:35:13 -89.418960 0.383914 BFGS: 88 09:35:13 -89.419210 0.393134 BFGS: 89 09:35:14 -89.419445 0.402588 BFGS: 90 09:35:14 -89.419664 0.412286 BFGS: 91 09:35:14 -89.419868 0.422295 BFGS: 92 09:35:14 -89.420054 0.432608 BFGS: 93 09:35:14 -89.420221 0.443214 BFGS: 94 09:35:14 -89.420366 0.454123 BFGS: 95 09:35:14 -89.420487 0.465352 BFGS: 96 09:35:14 -89.420582 0.476944 BFGS: 97 09:35:15 -89.420647 0.488982 BFGS: 98 09:35:15 -89.420685 0.501645 BFGS: 99 09:35:16 -89.420699 0.509617 BFGS: 100 09:35:16 -89.420718 0.515778 BFGS: 101 09:35:17 -89.420792 0.531923 BFGS: 102 09:35:17 -89.420931 0.550405 BFGS: 103 09:35:18 -89.421173 0.569421 BFGS: 104 09:35:18 -89.421540 0.588312 BFGS: 105 09:35:19 -89.422029 0.606689 BFGS: 106 09:35:19 -89.422643 0.624705 BFGS: 107 09:35:20 -89.423389 0.642543 BFGS: 108 09:35:21 -89.424276 0.660313 BFGS: 109 09:35:21 -89.425310 0.678102 BFGS: 110 09:35:22 -89.426505 0.695985 BFGS: 111 09:35:22 -89.427875 0.714022 BFGS: 112 09:35:22 -89.429439 0.732267 BFGS: 113 09:35:23 -89.431221 0.750766 BFGS: 114 09:35:23 -89.433249 0.769552 BFGS: 115 09:35:24 -89.435549 0.788580 BFGS: 116 09:35:24 -89.438176 0.807943 BFGS: 117 09:35:25 -89.441207 0.827727 BFGS: 118 09:35:25 -89.444468 0.846914 BFGS: 119 09:35:26 -89.448730 0.868214 BFGS: 120 09:35:26 -89.452608 0.886311 BFGS: 121 09:35:27 -89.461361 0.917070 BFGS: 122 09:35:27 -89.464944 0.931623 BFGS: 123 09:35:28 -89.475448 0.959467 BFGS: 124 09:35:28 -89.482626 0.975147 BFGS: 125 09:35:29 -89.498055 0.989754 BFGS: 126 09:35:29 -89.514353 0.987685 BFGS: 127 09:35:30 -89.539503 0.945219 BFGS: 128 09:35:30 -89.562378 0.891384 BFGS: 129 09:35:31 -89.581350 0.829248 BFGS: 130 09:35:32 -89.620869 0.678104 BFGS: 131 09:35:32 -89.646895 0.551111 BFGS: 132 09:35:33 -89.685769 0.268400 BFGS: 133 09:35:33 -89.702120 0.067286 BFGS: 134 09:35:34 -89.708697 0.052463 BFGS: 135 09:35:35 -89.714783 0.037834 BFGS: 136 09:35:35 -89.718576 0.017718 BFGS: 137 09:35:36 -89.719711 0.007410 BFGS: 138 09:35:36 -89.719801 0.004024 BFGS: 139 09:35:37 -89.719818 0.002363 BFGS: 140 09:35:38 -89.719827 0.001295 BFGS: 141 09:35:38 -89.719827 0.000427 BFGS: 142 09:35:39 -89.719827 0.000008 BFGS: 143 09:35:40 -89.719827 0.000001 BFGS: 144 09:35:40 -89.719827 0.000000 BFGS: 145 09:35:41 -89.719827 0.000000 Minimization converged after 145 steps. Maximum force component: 1.6762635515438409e-09 eV/Angstrom Maximum stress component: 7.064603133945314e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.19384461e-29 6.02874244e-29 4.16944242e-01] [0.00000000e+00 1.03900403e-16 5.83055758e-01] [6.66666667e-01 3.33333333e-01 7.50277576e-01] [6.66666667e-01 3.33333333e-01 9.16389091e-01] [3.33333333e-01 6.66666667e-01 8.36109090e-02] [3.33333333e-01 6.66666667e-01 2.49722424e-01] [1.14897458e-17 3.61724547e-29 2.49679522e-01] [1.00000000e+00 1.92919758e-28 7.50320478e-01] [6.66666667e-01 3.33333333e-01 5.83012855e-01] [6.66666667e-01 3.33333333e-01 8.36538115e-02] [3.33333333e-01 6.66666667e-01 9.16346188e-01] [3.33333333e-01 6.66666667e-01 4.16987145e-01]] cellpar = Cell([[2.41748091394762, -1.4591793786996154e-17, 2.1239180756807007e-16], [-1.20874045697381, 2.093599884642663, 1.6987430683738624e-14], [3.63398022219052e-15, 2.8879805220260676e-13, 20.223978975867908]]) forces = [[-3.01201857e-25 -2.39370138e-23 -1.67626355e-09] [ 3.01205062e-25 2.39370127e-23 1.67626355e-09] [-3.01202705e-25 -2.39370123e-23 -1.67626355e-09] [ 3.01201857e-25 2.39370138e-23 1.67626355e-09] [-3.01201857e-25 -2.39370123e-23 -1.67626355e-09] [ 3.01202178e-25 2.39370123e-23 1.67626355e-09] [-1.79863545e-25 -1.42942091e-23 -1.00099620e-09] [ 1.79862323e-25 1.42942105e-23 1.00099620e-09] [-1.79862826e-25 -1.42942090e-23 -1.00099620e-09] [ 1.79862323e-25 1.42942105e-23 1.00099620e-09] [-1.79862747e-25 -1.42942098e-23 -1.00099620e-09] [ 1.79862747e-25 1.42942098e-23 1.00099620e-09]] stress = [ 7.06460313e-11 7.06460313e-11 -2.05696698e-11 -8.18305939e-25 -4.99842198e-26 1.37141621e-26] energy per atom = -7.47665228312027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0