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 15:08:08 -89.024151 1.285269 BFGS: 1 15:08:09 -89.069875 1.196439 BFGS: 2 15:08:09 -89.177571 0.946484 BFGS: 3 15:08:09 -89.259712 0.684388 BFGS: 4 15:08:09 -89.315083 0.409661 BFGS: 5 15:08:09 -89.342441 0.121778 BFGS: 6 15:08:09 -89.345389 0.056623 BFGS: 7 15:08:09 -89.345560 0.056614 BFGS: 8 15:08:09 -89.355661 0.055727 BFGS: 9 15:08:09 -89.365456 0.053953 BFGS: 10 15:08:09 -89.374823 0.051033 BFGS: 11 15:08:09 -89.383533 0.051327 BFGS: 12 15:08:09 -89.391279 0.053100 BFGS: 13 15:08:09 -89.397660 0.052307 BFGS: 14 15:08:09 -89.402180 0.048086 BFGS: 15 15:08:09 -89.404249 0.038244 BFGS: 16 15:08:09 -89.404510 0.033734 BFGS: 17 15:08:09 -89.404982 0.015762 BFGS: 18 15:08:10 -89.405108 0.006329 BFGS: 19 15:08:10 -89.405124 0.003568 BFGS: 20 15:08:10 -89.405126 0.003748 BFGS: 21 15:08:10 -89.405127 0.003720 BFGS: 22 15:08:10 -89.405128 0.003646 BFGS: 23 15:08:10 -89.405129 0.003511 BFGS: 24 15:08:10 -89.405132 0.003784 BFGS: 25 15:08:10 -89.405141 0.006532 BFGS: 26 15:08:10 -89.405163 0.011019 BFGS: 27 15:08:10 -89.405224 0.018588 BFGS: 28 15:08:10 -89.405349 0.027923 BFGS: 29 15:08:10 -89.405493 0.034746 BFGS: 30 15:08:10 -89.405654 0.040360 BFGS: 31 15:08:10 -89.405827 0.045413 BFGS: 32 15:08:10 -89.406006 0.050224 BFGS: 33 15:08:10 -89.406190 0.054940 BFGS: 34 15:08:10 -89.406376 0.059626 BFGS: 35 15:08:10 -89.406563 0.064323 BFGS: 36 15:08:11 -89.406752 0.069047 BFGS: 37 15:08:11 -89.406942 0.073819 BFGS: 38 15:08:11 -89.407132 0.078648 BFGS: 39 15:08:11 -89.407322 0.083542 BFGS: 40 15:08:11 -89.407510 0.088501 BFGS: 41 15:08:11 -89.407697 0.093528 BFGS: 42 15:08:11 -89.407882 0.098621 BFGS: 43 15:08:11 -89.408063 0.103780 BFGS: 44 15:08:11 -89.408241 0.109001 BFGS: 45 15:08:11 -89.408416 0.114283 BFGS: 46 15:08:11 -89.408586 0.119622 BFGS: 47 15:08:11 -89.408751 0.125015 BFGS: 48 15:08:11 -89.408913 0.130458 BFGS: 49 15:08:11 -89.409071 0.135950 BFGS: 50 15:08:11 -89.409226 0.141476 BFGS: 51 15:08:11 -89.409380 0.147050 BFGS: 52 15:08:11 -89.409533 0.152670 BFGS: 53 15:08:11 -89.409687 0.158317 BFGS: 54 15:08:11 -89.409843 0.163977 BFGS: 55 15:08:12 -89.410002 0.169635 BFGS: 56 15:08:12 -89.410168 0.175276 BFGS: 57 15:08:12 -89.410342 0.180938 BFGS: 58 15:08:12 -89.410524 0.186615 BFGS: 59 15:08:12 -89.410716 0.192301 BFGS: 60 15:08:12 -89.410918 0.198013 BFGS: 61 15:08:12 -89.411129 0.203763 BFGS: 62 15:08:12 -89.411350 0.209553 BFGS: 63 15:08:12 -89.411581 0.215381 BFGS: 64 15:08:12 -89.411823 0.221251 BFGS: 65 15:08:12 -89.412077 0.227166 BFGS: 66 15:08:12 -89.412340 0.233129 BFGS: 67 15:08:12 -89.412615 0.239146 BFGS: 68 15:08:12 -89.412901 0.245223 BFGS: 69 15:08:12 -89.413201 0.251381 BFGS: 70 15:08:12 -89.413511 0.257636 BFGS: 71 15:08:12 -89.413831 0.263987 BFGS: 72 15:08:12 -89.414159 0.270427 BFGS: 73 15:08:13 -89.414493 0.276974 BFGS: 74 15:08:13 -89.414833 0.283637 BFGS: 75 15:08:13 -89.415181 0.290433 BFGS: 76 15:08:13 -89.415529 0.297225 BFGS: 77 15:08:13 -89.415875 0.304186 BFGS: 78 15:08:13 -89.416218 0.311317 BFGS: 79 15:08:13 -89.416556 0.318615 BFGS: 80 15:08:13 -89.416888 0.326081 BFGS: 81 15:08:13 -89.417213 0.333721 BFGS: 82 15:08:13 -89.417530 0.341553 BFGS: 83 15:08:13 -89.417837 0.349576 BFGS: 84 15:08:13 -89.418135 0.357811 BFGS: 85 15:08:13 -89.418422 0.366276 BFGS: 86 15:08:13 -89.418697 0.374956 BFGS: 87 15:08:13 -89.418960 0.383914 BFGS: 88 15:08:13 -89.419210 0.393134 BFGS: 89 15:08:13 -89.419445 0.402588 BFGS: 90 15:08:14 -89.419664 0.412286 BFGS: 91 15:08:14 -89.419868 0.422295 BFGS: 92 15:08:14 -89.420054 0.432608 BFGS: 93 15:08:14 -89.420221 0.443214 BFGS: 94 15:08:14 -89.420366 0.454123 BFGS: 95 15:08:14 -89.420487 0.465352 BFGS: 96 15:08:14 -89.420582 0.476944 BFGS: 97 15:08:14 -89.420647 0.488982 BFGS: 98 15:08:14 -89.420685 0.501645 BFGS: 99 15:08:14 -89.420699 0.509617 BFGS: 100 15:08:14 -89.420718 0.515778 BFGS: 101 15:08:14 -89.420792 0.531923 BFGS: 102 15:08:14 -89.420931 0.550405 BFGS: 103 15:08:14 -89.421173 0.569421 BFGS: 104 15:08:14 -89.421540 0.588312 BFGS: 105 15:08:14 -89.422029 0.606689 BFGS: 106 15:08:14 -89.422643 0.624705 BFGS: 107 15:08:15 -89.423389 0.642543 BFGS: 108 15:08:15 -89.424276 0.660313 BFGS: 109 15:08:15 -89.425310 0.678102 BFGS: 110 15:08:15 -89.426505 0.695984 BFGS: 111 15:08:15 -89.427875 0.714022 BFGS: 112 15:08:15 -89.429439 0.732267 BFGS: 113 15:08:15 -89.431221 0.750766 BFGS: 114 15:08:15 -89.433249 0.769552 BFGS: 115 15:08:15 -89.435549 0.788580 BFGS: 116 15:08:15 -89.438176 0.807943 BFGS: 117 15:08:15 -89.441207 0.827727 BFGS: 118 15:08:15 -89.444468 0.846914 BFGS: 119 15:08:15 -89.448730 0.868214 BFGS: 120 15:08:15 -89.452608 0.886311 BFGS: 121 15:08:15 -89.461361 0.917070 BFGS: 122 15:08:15 -89.464944 0.931623 BFGS: 123 15:08:16 -89.475448 0.959467 BFGS: 124 15:08:16 -89.482626 0.975147 BFGS: 125 15:08:16 -89.498055 0.989754 BFGS: 126 15:08:16 -89.514353 0.987685 BFGS: 127 15:08:16 -89.539503 0.945220 BFGS: 128 15:08:16 -89.562378 0.891385 BFGS: 129 15:08:16 -89.581350 0.829248 BFGS: 130 15:08:16 -89.620869 0.678105 BFGS: 131 15:08:16 -89.646895 0.551112 BFGS: 132 15:08:16 -89.685768 0.268401 BFGS: 133 15:08:16 -89.702120 0.067286 BFGS: 134 15:08:16 -89.708697 0.052463 BFGS: 135 15:08:16 -89.714783 0.037834 BFGS: 136 15:08:16 -89.718576 0.017719 BFGS: 137 15:08:16 -89.719711 0.007410 BFGS: 138 15:08:16 -89.719801 0.004024 BFGS: 139 15:08:17 -89.719818 0.002363 BFGS: 140 15:08:17 -89.719827 0.001295 BFGS: 141 15:08:17 -89.719827 0.000427 BFGS: 142 15:08:17 -89.719827 0.000008 BFGS: 143 15:08:17 -89.719827 0.000001 BFGS: 144 15:08:17 -89.719827 0.000000 BFGS: 145 15:08:17 -89.719827 0.000000 Minimization converged after 145 steps. Maximum force component: 1.6758827763436979e-09 eV/Angstrom Maximum stress component: 7.063721280132777e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 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 6.02874244e-30 2.49679522e-01] [1.00000000e+00 0.00000000e+00 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([[2.417480913947617, 1.456273196997684e-20, 6.214457890188309e-16], [-1.2087404569738085, 2.09359988464266, 1.5690828840139524e-14], [6.541036422660268e-15, 2.6687872828922836e-13, 20.223978975868185]]) forces = [[-5.42038820e-25 -2.21152032e-23 -1.67588278e-09] [ 5.42029496e-25 2.21152047e-23 1.67588278e-09] [-5.42036065e-25 -2.21152072e-23 -1.67588278e-09] [ 5.42035853e-25 2.21152025e-23 1.67588278e-09] [-5.42039879e-25 -2.21152021e-23 -1.67588278e-09] [ 5.42030344e-25 2.21152047e-23 1.67588278e-09] [-3.23675043e-25 -1.32061285e-23 -1.00075580e-09] [ 3.23675467e-25 1.32061292e-23 1.00075580e-09] [-3.23675043e-25 -1.32061285e-23 -1.00075580e-09] [ 3.23675996e-25 1.32061297e-23 1.00075580e-09] [-3.23674195e-25 -1.32061270e-23 -1.00075580e-09] [ 3.23675890e-25 1.32061299e-23 1.00075580e-09]] stress = [ 7.06372128e-11 7.06372128e-11 -2.05659926e-11 -6.65822534e-25 -2.06577129e-25 -2.07652865e-26] energy per atom = -7.476652283120277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0