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 16:00:38 -89.024151 1.2853 BFGS: 1 16:00:38 -89.069875 1.1964 BFGS: 2 16:00:38 -89.177571 0.9465 BFGS: 3 16:00:38 -89.259712 0.6844 BFGS: 4 16:00:38 -89.315083 0.4097 BFGS: 5 16:00:38 -89.342441 0.1218 BFGS: 6 16:00:39 -89.345389 0.0566 BFGS: 7 16:00:39 -89.345560 0.0566 BFGS: 8 16:00:39 -89.355661 0.0557 BFGS: 9 16:00:39 -89.365456 0.0540 BFGS: 10 16:00:39 -89.374823 0.0510 BFGS: 11 16:00:39 -89.383533 0.0513 BFGS: 12 16:00:39 -89.391279 0.0531 BFGS: 13 16:00:39 -89.397660 0.0523 BFGS: 14 16:00:39 -89.402180 0.0481 BFGS: 15 16:00:39 -89.404249 0.0382 BFGS: 16 16:00:39 -89.404510 0.0337 BFGS: 17 16:00:39 -89.404982 0.0158 BFGS: 18 16:00:39 -89.405108 0.0063 BFGS: 19 16:00:39 -89.405124 0.0036 BFGS: 20 16:00:39 -89.405126 0.0037 BFGS: 21 16:00:39 -89.405127 0.0037 BFGS: 22 16:00:39 -89.405128 0.0036 BFGS: 23 16:00:39 -89.405129 0.0035 BFGS: 24 16:00:39 -89.405132 0.0038 BFGS: 25 16:00:39 -89.405141 0.0065 BFGS: 26 16:00:39 -89.405163 0.0110 BFGS: 27 16:00:40 -89.405224 0.0186 BFGS: 28 16:00:40 -89.405349 0.0279 BFGS: 29 16:00:40 -89.405493 0.0347 BFGS: 30 16:00:40 -89.405654 0.0404 BFGS: 31 16:00:40 -89.405827 0.0454 BFGS: 32 16:00:40 -89.406006 0.0502 BFGS: 33 16:00:40 -89.406190 0.0549 BFGS: 34 16:00:40 -89.406376 0.0596 BFGS: 35 16:00:40 -89.406563 0.0643 BFGS: 36 16:00:40 -89.406752 0.0690 BFGS: 37 16:00:40 -89.406942 0.0738 BFGS: 38 16:00:40 -89.407132 0.0786 BFGS: 39 16:00:40 -89.407322 0.0835 BFGS: 40 16:00:40 -89.407510 0.0885 BFGS: 41 16:00:40 -89.407697 0.0935 BFGS: 42 16:00:40 -89.407882 0.0986 BFGS: 43 16:00:40 -89.408063 0.1038 BFGS: 44 16:00:40 -89.408241 0.1090 BFGS: 45 16:00:40 -89.408416 0.1143 BFGS: 46 16:00:40 -89.408586 0.1196 BFGS: 47 16:00:41 -89.408751 0.1250 BFGS: 48 16:00:41 -89.408913 0.1305 BFGS: 49 16:00:41 -89.409071 0.1359 BFGS: 50 16:00:41 -89.409226 0.1415 BFGS: 51 16:00:41 -89.409380 0.1471 BFGS: 52 16:00:41 -89.409533 0.1527 BFGS: 53 16:00:41 -89.409687 0.1583 BFGS: 54 16:00:41 -89.409843 0.1640 BFGS: 55 16:00:41 -89.410002 0.1696 BFGS: 56 16:00:41 -89.410168 0.1753 BFGS: 57 16:00:41 -89.410342 0.1809 BFGS: 58 16:00:41 -89.410524 0.1866 BFGS: 59 16:00:41 -89.410716 0.1923 BFGS: 60 16:00:41 -89.410918 0.1980 BFGS: 61 16:00:41 -89.411129 0.2038 BFGS: 62 16:00:41 -89.411350 0.2096 BFGS: 63 16:00:41 -89.411581 0.2154 BFGS: 64 16:00:41 -89.411823 0.2213 BFGS: 65 16:00:41 -89.412077 0.2272 BFGS: 66 16:00:41 -89.412340 0.2331 BFGS: 67 16:00:42 -89.412615 0.2391 BFGS: 68 16:00:42 -89.412901 0.2452 BFGS: 69 16:00:42 -89.413201 0.2514 BFGS: 70 16:00:42 -89.413511 0.2576 BFGS: 71 16:00:42 -89.413831 0.2640 BFGS: 72 16:00:42 -89.414159 0.2704 BFGS: 73 16:00:42 -89.414493 0.2770 BFGS: 74 16:00:42 -89.414833 0.2836 BFGS: 75 16:00:42 -89.415181 0.2904 BFGS: 76 16:00:42 -89.415529 0.2972 BFGS: 77 16:00:42 -89.415875 0.3042 BFGS: 78 16:00:42 -89.416218 0.3113 BFGS: 79 16:00:42 -89.416556 0.3186 BFGS: 80 16:00:42 -89.416888 0.3261 BFGS: 81 16:00:42 -89.417213 0.3337 BFGS: 82 16:00:42 -89.417530 0.3416 BFGS: 83 16:00:42 -89.417837 0.3496 BFGS: 84 16:00:42 -89.418135 0.3578 BFGS: 85 16:00:42 -89.418422 0.3663 BFGS: 86 16:00:43 -89.418697 0.3750 BFGS: 87 16:00:43 -89.418960 0.3839 BFGS: 88 16:00:43 -89.419210 0.3931 BFGS: 89 16:00:43 -89.419445 0.4026 BFGS: 90 16:00:43 -89.419664 0.4123 BFGS: 91 16:00:43 -89.419868 0.4223 BFGS: 92 16:00:43 -89.420054 0.4326 BFGS: 93 16:00:43 -89.420221 0.4432 BFGS: 94 16:00:43 -89.420366 0.4541 BFGS: 95 16:00:43 -89.420487 0.4654 BFGS: 96 16:00:43 -89.420582 0.4769 BFGS: 97 16:00:43 -89.420647 0.4890 BFGS: 98 16:00:43 -89.420685 0.5016 BFGS: 99 16:00:43 -89.420699 0.5096 BFGS: 100 16:00:43 -89.420718 0.5158 BFGS: 101 16:00:43 -89.420792 0.5319 BFGS: 102 16:00:43 -89.420931 0.5504 BFGS: 103 16:00:43 -89.421173 0.5694 BFGS: 104 16:00:44 -89.421540 0.5883 BFGS: 105 16:00:44 -89.422029 0.6067 BFGS: 106 16:00:44 -89.422643 0.6247 BFGS: 107 16:00:44 -89.423389 0.6425 BFGS: 108 16:00:44 -89.424276 0.6603 BFGS: 109 16:00:44 -89.425310 0.6781 BFGS: 110 16:00:44 -89.426505 0.6960 BFGS: 111 16:00:44 -89.427875 0.7140 BFGS: 112 16:00:44 -89.429439 0.7323 BFGS: 113 16:00:44 -89.431221 0.7508 BFGS: 114 16:00:44 -89.433249 0.7696 BFGS: 115 16:00:44 -89.435549 0.7886 BFGS: 116 16:00:44 -89.438176 0.8079 BFGS: 117 16:00:44 -89.441207 0.8277 BFGS: 118 16:00:44 -89.444468 0.8469 BFGS: 119 16:00:44 -89.448730 0.8682 BFGS: 120 16:00:45 -89.452608 0.8863 BFGS: 121 16:00:45 -89.461361 0.9171 BFGS: 122 16:00:45 -89.464944 0.9316 BFGS: 123 16:00:45 -89.475448 0.9595 BFGS: 124 16:00:45 -89.482626 0.9751 BFGS: 125 16:00:45 -89.498055 0.9898 BFGS: 126 16:00:45 -89.514353 0.9877 BFGS: 127 16:00:45 -89.539503 0.9452 BFGS: 128 16:00:45 -89.562378 0.8914 BFGS: 129 16:00:45 -89.581350 0.8292 BFGS: 130 16:00:45 -89.620869 0.6781 BFGS: 131 16:00:45 -89.646895 0.5511 BFGS: 132 16:00:45 -89.685769 0.2684 BFGS: 133 16:00:45 -89.702120 0.0673 BFGS: 134 16:00:45 -89.708697 0.0525 BFGS: 135 16:00:45 -89.714783 0.0378 BFGS: 136 16:00:46 -89.718576 0.0177 BFGS: 137 16:00:46 -89.719711 0.0074 BFGS: 138 16:00:46 -89.719801 0.0040 BFGS: 139 16:00:46 -89.719818 0.0024 BFGS: 140 16:00:46 -89.719827 0.0013 BFGS: 141 16:00:46 -89.719827 0.0004 BFGS: 142 16:00:46 -89.719827 0.0000 BFGS: 143 16:00:46 -89.719827 0.0000 BFGS: 144 16:00:46 -89.719827 0.0000 BFGS: 145 16:00:46 -89.719827 0.0000 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