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: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 14:55:18 -229.948252 2.234361 BFGS: 1 14:55:19 -230.177419 2.185939 BFGS: 2 14:55:19 -230.498260 2.127514 BFGS: 3 14:55:19 -230.803051 2.096454 BFGS: 4 14:55:19 -231.100054 2.071637 BFGS: 5 14:55:20 -231.391852 2.042409 BFGS: 6 14:55:20 -231.679262 2.010201 BFGS: 7 14:55:20 -231.962457 1.975920 BFGS: 8 14:55:21 -232.241363 1.940185 BFGS: 9 14:55:22 -232.515816 1.903441 BFGS: 10 14:55:22 -232.785639 1.866015 BFGS: 11 14:55:23 -233.050670 1.828148 BFGS: 12 14:55:23 -233.310774 1.790022 BFGS: 13 14:55:24 -233.565843 1.751775 BFGS: 14 14:55:24 -233.815798 1.713506 BFGS: 15 14:55:24 -234.060583 1.675295 BFGS: 16 14:55:24 -234.300161 1.637197 BFGS: 17 14:55:25 -234.534512 1.599257 BFGS: 18 14:55:25 -234.763626 1.561505 BFGS: 19 14:55:26 -234.987505 1.523968 BFGS: 20 14:55:26 -235.206159 1.486662 BFGS: 21 14:55:26 -235.419602 1.449602 BFGS: 22 14:55:26 -235.627855 1.412797 BFGS: 23 14:55:27 -235.830941 1.376254 BFGS: 24 14:55:27 -236.028887 1.339978 BFGS: 25 14:55:27 -236.221722 1.303974 BFGS: 26 14:55:27 -236.409477 1.268244 BFGS: 27 14:55:27 -236.592184 1.232789 BFGS: 28 14:55:27 -236.769876 1.197610 BFGS: 29 14:55:27 -236.942588 1.162708 BFGS: 30 14:55:27 -237.110353 1.128082 BFGS: 31 14:55:27 -237.273208 1.093733 BFGS: 32 14:55:28 -237.431187 1.059659 BFGS: 33 14:55:28 -237.584327 1.025859 BFGS: 34 14:55:28 -237.732663 0.992333 BFGS: 35 14:55:28 -237.876231 0.959079 BFGS: 36 14:55:28 -238.015068 0.926096 BFGS: 37 14:55:28 -238.149209 0.893384 BFGS: 38 14:55:28 -238.278690 0.860939 BFGS: 39 14:55:28 -238.403548 0.828761 BFGS: 40 14:55:28 -238.523817 0.796849 BFGS: 41 14:55:28 -238.639535 0.765201 BFGS: 42 14:55:28 -238.750735 0.733816 BFGS: 43 14:55:28 -238.857454 0.702692 BFGS: 44 14:55:28 -238.959727 0.671827 BFGS: 45 14:55:29 -239.057589 0.641221 BFGS: 46 14:55:29 -239.151075 0.610871 BFGS: 47 14:55:29 -239.240219 0.581161 BFGS: 48 14:55:29 -239.325056 0.553160 BFGS: 49 14:55:29 -239.405620 0.525370 BFGS: 50 14:55:29 -239.481946 0.497790 BFGS: 51 14:55:29 -239.554068 0.470417 BFGS: 52 14:55:29 -239.622019 0.443252 BFGS: 53 14:55:29 -239.685832 0.416292 BFGS: 54 14:55:29 -239.745542 0.389537 BFGS: 55 14:55:29 -239.801182 0.362985 BFGS: 56 14:55:29 -239.852785 0.336636 BFGS: 57 14:55:30 -239.900384 0.310488 BFGS: 58 14:55:30 -239.944012 0.284539 BFGS: 59 14:55:30 -239.983702 0.258790 BFGS: 60 14:55:30 -240.019487 0.233239 BFGS: 61 14:55:30 -240.051399 0.207885 BFGS: 62 14:55:30 -240.079471 0.182728 BFGS: 63 14:55:30 -240.103737 0.157767 BFGS: 64 14:55:30 -240.124228 0.133001 BFGS: 65 14:55:30 -240.140979 0.108431 BFGS: 66 14:55:30 -240.154024 0.084056 BFGS: 67 14:55:30 -240.163397 0.059880 BFGS: 68 14:55:30 -240.169138 0.035907 BFGS: 69 14:55:31 -240.171291 0.018682 BFGS: 70 14:55:31 -240.171322 0.021161 BFGS: 71 14:55:31 -240.171338 0.021796 BFGS: 72 14:55:31 -240.171428 0.023606 BFGS: 73 14:55:31 -240.171557 0.023949 BFGS: 74 14:55:31 -240.171743 0.021418 BFGS: 75 14:55:32 -240.171877 0.019985 BFGS: 76 14:55:32 -240.171951 0.018131 BFGS: 77 14:55:32 -240.172010 0.013623 BFGS: 78 14:55:32 -240.172106 0.008981 BFGS: 79 14:55:32 -240.172240 0.017847 BFGS: 80 14:55:32 -240.172371 0.025246 BFGS: 81 14:55:32 -240.172456 0.025041 BFGS: 82 14:55:32 -240.172515 0.019584 BFGS: 83 14:55:32 -240.172574 0.010585 BFGS: 84 14:55:33 -240.172624 0.003328 BFGS: 85 14:55:33 -240.172646 0.004827 BFGS: 86 14:55:33 -240.172651 0.003163 BFGS: 87 14:55:33 -240.172652 0.001601 BFGS: 88 14:55:33 -240.172653 0.000517 BFGS: 89 14:55:33 -240.172653 0.000376 BFGS: 90 14:55:33 -240.172654 0.000142 BFGS: 91 14:55:33 -240.172654 0.000042 BFGS: 92 14:55:33 -240.172654 0.000022 BFGS: 93 14:55:34 -240.172654 0.000012 BFGS: 94 14:55:34 -240.172654 0.000003 BFGS: 95 14:55:34 -240.172654 0.000000 BFGS: 96 14:55:34 -240.172654 0.000000 BFGS: 97 14:55:34 -240.172654 0.000000 BFGS: 98 14:55:34 -240.172654 0.000000 BFGS: 99 14:55:34 -240.172654 0.000000 BFGS: 100 14:55:34 -240.172654 0.000000 Minimization converged after 100 steps. Maximum force component: 4.936636581002555e-09 eV/Angstrom Maximum stress component: 1.0946821384177855e-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', '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 = [[0.00000000e+00 0.00000000e+00 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [3.31161932e-30 2.00134057e-30 6.72619048e-01] [0.00000000e+00 0.00000000e+00 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [9.08899191e-30 2.00134057e-30 7.08333333e-01] [0.00000000e+00 2.33489733e-30 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [0.00000000e+00 8.00536229e-30 7.67857143e-01] [0.00000000e+00 2.33489733e-30 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [5.77737259e-30 0.00000000e+00 8.03571429e-01] [0.00000000e+00 6.67113524e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [0.00000000e+00 5.33690819e-30 9.10714286e-01] [0.00000000e+00 8.33891905e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [0.00000000e+00 6.67113524e-30 9.46428571e-01] [0.00000000e+00 0.00000000e+00 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.730863876782281, 4.439797790198565e-18, 1.990752509485324e-15], [-1.3654319383911404, 2.364997491570713, -1.9459201001386583e-15], [3.445532565945593e-14, -1.8995439176538474e-14, 46.82456138583258]]) forces = [[-1.83436007e-24 1.01129447e-24 -2.49288264e-09] [ 1.83436031e-24 -1.01129447e-24 2.49288264e-09] [-1.83436025e-24 1.01129478e-24 -2.49288264e-09] [ 1.83435989e-24 -1.01129426e-24 2.49288264e-09] [-1.83436008e-24 1.01129452e-24 -2.49288264e-09] [ 1.83436031e-24 -1.01129447e-24 2.49288264e-09] [-1.67355683e-24 9.22642487e-25 -2.27435226e-09] [ 1.67355689e-24 -9.22642487e-25 2.27435226e-09] [-1.67355707e-24 9.22642902e-25 -2.27435226e-09] [ 1.67355683e-24 -9.22642487e-25 2.27435226e-09] [-1.67355695e-24 9.22642798e-25 -2.27435226e-09] [ 1.67355665e-24 -9.22642591e-25 2.27435226e-09] [ 1.16133702e-24 -6.40252988e-25 1.57825020e-09] [-1.16133702e-24 6.40252988e-25 -1.57825020e-09] [ 1.16133702e-24 -6.40252988e-25 1.57825020e-09] [-1.16133700e-24 6.40252962e-25 -1.57825020e-09] [ 1.16133699e-24 -6.40252936e-25 1.57825020e-09] [-1.16133702e-24 6.40252988e-25 -1.57825020e-09] [-3.63256790e-24 2.00265774e-24 -4.93663658e-09] [ 3.63256826e-24 -2.00265774e-24 4.93663658e-09] [-3.63256820e-24 2.00265784e-24 -4.93663658e-09] [ 3.63256826e-24 -2.00265815e-24 4.93663658e-09] [-3.63256790e-24 2.00265774e-24 -4.93663658e-09] [ 3.63256829e-24 -2.00265774e-24 4.93663658e-09] [ 2.32670454e-24 -1.28272688e-24 3.16197579e-09] [-2.32670455e-24 1.28272694e-24 -3.16197579e-09] [ 2.32670472e-24 -1.28272719e-24 3.16197579e-09] [-2.32670454e-24 1.28272688e-24 -3.16197579e-09] [ 2.32670460e-24 -1.28272719e-24 3.16197579e-09] [-2.32670394e-24 1.28272688e-24 -3.16197579e-09] [-1.81645334e-24 1.00142196e-24 -2.46854751e-09] [ 1.81645268e-24 -1.00142186e-24 2.46854751e-09] [-1.81645334e-24 1.00142196e-24 -2.46854751e-09] [ 1.81645262e-24 -1.00142217e-24 2.46854751e-09] [-1.81645310e-24 1.00142196e-24 -2.46854751e-09] [ 1.81645259e-24 -1.00142201e-24 2.46854751e-09] [ 7.29519119e-25 -4.02188509e-25 9.91411693e-10] [-7.29519119e-25 4.02188509e-25 -9.91411693e-10] [ 7.29519119e-25 -4.02188509e-25 9.91411693e-10] [-7.29519119e-25 4.02188509e-25 -9.91411693e-10] [ 7.29519119e-25 -4.02188509e-25 9.91411693e-10] [-7.29519119e-25 4.02188509e-25 -9.91411693e-10]] stress = [ 4.09205858e-11 4.09205858e-11 -1.09468214e-10 3.81419992e-27 -4.37041655e-27 -1.73058828e-26] energy per atom = -5.718396512969077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0