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 10:44:18 -229.948252 2.234361 BFGS: 1 10:44:18 -230.177419 2.185939 BFGS: 2 10:44:18 -230.498260 2.127514 BFGS: 3 10:44:18 -230.803051 2.096454 BFGS: 4 10:44:19 -231.100054 2.071637 BFGS: 5 10:44:19 -231.391852 2.042409 BFGS: 6 10:44:19 -231.679262 2.010201 BFGS: 7 10:44:19 -231.962457 1.975920 BFGS: 8 10:44:20 -232.241363 1.940185 BFGS: 9 10:44:20 -232.515816 1.903441 BFGS: 10 10:44:20 -232.785639 1.866015 BFGS: 11 10:44:20 -233.050670 1.828148 BFGS: 12 10:44:20 -233.310774 1.790022 BFGS: 13 10:44:21 -233.565843 1.751775 BFGS: 14 10:44:21 -233.815798 1.713506 BFGS: 15 10:44:21 -234.060583 1.675295 BFGS: 16 10:44:21 -234.300161 1.637197 BFGS: 17 10:44:22 -234.534512 1.599257 BFGS: 18 10:44:22 -234.763626 1.561505 BFGS: 19 10:44:22 -234.987505 1.523968 BFGS: 20 10:44:22 -235.206159 1.486662 BFGS: 21 10:44:23 -235.419602 1.449602 BFGS: 22 10:44:23 -235.627855 1.412797 BFGS: 23 10:44:23 -235.830941 1.376254 BFGS: 24 10:44:23 -236.028887 1.339978 BFGS: 25 10:44:24 -236.221722 1.303974 BFGS: 26 10:44:24 -236.409477 1.268244 BFGS: 27 10:44:24 -236.592184 1.232789 BFGS: 28 10:44:24 -236.769876 1.197610 BFGS: 29 10:44:25 -236.942588 1.162708 BFGS: 30 10:44:25 -237.110353 1.128082 BFGS: 31 10:44:25 -237.273208 1.093733 BFGS: 32 10:44:25 -237.431187 1.059659 BFGS: 33 10:44:25 -237.584327 1.025859 BFGS: 34 10:44:26 -237.732663 0.992333 BFGS: 35 10:44:26 -237.876231 0.959079 BFGS: 36 10:44:26 -238.015068 0.926096 BFGS: 37 10:44:26 -238.149209 0.893384 BFGS: 38 10:44:27 -238.278690 0.860939 BFGS: 39 10:44:27 -238.403548 0.828761 BFGS: 40 10:44:27 -238.523817 0.796849 BFGS: 41 10:44:27 -238.639535 0.765201 BFGS: 42 10:44:28 -238.750735 0.733816 BFGS: 43 10:44:28 -238.857454 0.702692 BFGS: 44 10:44:28 -238.959727 0.671827 BFGS: 45 10:44:28 -239.057589 0.641221 BFGS: 46 10:44:28 -239.151075 0.610871 BFGS: 47 10:44:29 -239.240219 0.581161 BFGS: 48 10:44:29 -239.325056 0.553160 BFGS: 49 10:44:29 -239.405620 0.525370 BFGS: 50 10:44:29 -239.481946 0.497790 BFGS: 51 10:44:30 -239.554068 0.470417 BFGS: 52 10:44:30 -239.622019 0.443252 BFGS: 53 10:44:30 -239.685832 0.416292 BFGS: 54 10:44:30 -239.745542 0.389537 BFGS: 55 10:44:30 -239.801182 0.362985 BFGS: 56 10:44:31 -239.852785 0.336636 BFGS: 57 10:44:31 -239.900384 0.310488 BFGS: 58 10:44:31 -239.944012 0.284539 BFGS: 59 10:44:31 -239.983702 0.258790 BFGS: 60 10:44:31 -240.019487 0.233239 BFGS: 61 10:44:32 -240.051399 0.207885 BFGS: 62 10:44:32 -240.079471 0.182728 BFGS: 63 10:44:32 -240.103737 0.157767 BFGS: 64 10:44:32 -240.124228 0.133001 BFGS: 65 10:44:33 -240.140979 0.108431 BFGS: 66 10:44:33 -240.154024 0.084056 BFGS: 67 10:44:33 -240.163397 0.059880 BFGS: 68 10:44:33 -240.169138 0.035907 BFGS: 69 10:44:34 -240.171291 0.018682 BFGS: 70 10:44:34 -240.171322 0.021161 BFGS: 71 10:44:34 -240.171338 0.021796 BFGS: 72 10:44:34 -240.171428 0.023606 BFGS: 73 10:44:34 -240.171557 0.023949 BFGS: 74 10:44:35 -240.171743 0.021418 BFGS: 75 10:44:35 -240.171877 0.019985 BFGS: 76 10:44:35 -240.171951 0.018131 BFGS: 77 10:44:35 -240.172010 0.013623 BFGS: 78 10:44:36 -240.172106 0.008981 BFGS: 79 10:44:36 -240.172240 0.017847 BFGS: 80 10:44:36 -240.172371 0.025246 BFGS: 81 10:44:36 -240.172456 0.025041 BFGS: 82 10:44:37 -240.172515 0.019584 BFGS: 83 10:44:37 -240.172574 0.010585 BFGS: 84 10:44:37 -240.172624 0.003328 BFGS: 85 10:44:37 -240.172646 0.004827 BFGS: 86 10:44:37 -240.172651 0.003163 BFGS: 87 10:44:38 -240.172652 0.001601 BFGS: 88 10:44:38 -240.172653 0.000517 BFGS: 89 10:44:38 -240.172653 0.000376 BFGS: 90 10:44:38 -240.172654 0.000142 BFGS: 91 10:44:38 -240.172654 0.000042 BFGS: 92 10:44:39 -240.172654 0.000022 BFGS: 93 10:44:39 -240.172654 0.000012 BFGS: 94 10:44:39 -240.172654 0.000003 BFGS: 95 10:44:39 -240.172654 0.000000 BFGS: 96 10:44:40 -240.172654 0.000000 BFGS: 97 10:44:40 -240.172654 0.000000 BFGS: 98 10:44:40 -240.172654 0.000000 BFGS: 99 10:44:40 -240.172654 0.000000 BFGS: 100 10:44:41 -240.172654 0.000000 Minimization converged after 100 steps. Maximum force component: 4.936679213566702e-09 eV/Angstrom Maximum stress component: 1.0947143640405149e-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 1.20080434e-29 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] [6.64718694e-30 8.67247581e-30 6.72619048e-01] [0.00000000e+00 3.00201086e-30 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] [4.84854720e-30 1.20080434e-29 7.08333333e-01] [0.00000000e+00 7.33824876e-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] [2.35884563e-30 9.33958933e-30 7.67857143e-01] [0.00000000e+00 8.00536229e-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] [1.09355282e-29 8.00536229e-30 8.03571429e-01] [0.00000000e+00 6.00402171e-30 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 0.00000000e+00 9.10714286e-01] [0.00000000e+00 1.50100543e-30 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] [5.33690819e-30 1.06738164e-29 9.46428571e-01] [0.00000000e+00 5.00335143e-31 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([[2.7308638767822813, -2.936523687341889e-17, 1.989584497599916e-15], [-1.3654319383911406, 2.3649974915707133, -1.944752088250833e-15], [3.443867382634215e-14, -1.89858252361594e-14, 46.82456138583256]]) forces = [[-1.83339405e-24 1.01073894e-24 -2.49277488e-09] [ 1.83339470e-24 -1.01073884e-24 2.49277488e-09] [-1.83339405e-24 1.01073894e-24 -2.49277488e-09] [ 1.83339476e-24 -1.01073853e-24 2.49277488e-09] [-1.83339369e-24 1.01073873e-24 -2.49277488e-09] [ 1.83339488e-24 -1.01073873e-24 2.49277488e-09] [-1.67278448e-24 9.22195235e-25 -2.27440037e-09] [ 1.67278433e-24 -9.22195235e-25 2.27440037e-09] [-1.67278401e-24 9.22195650e-25 -2.27440037e-09] [ 1.67278448e-24 -9.22195235e-25 2.27440037e-09] [-1.67278417e-24 9.22195650e-25 -2.27440037e-09] [ 1.67278425e-24 -9.22195650e-25 2.27440037e-09] [ 1.16078816e-24 -6.39935017e-25 1.57826722e-09] [-1.16078840e-24 6.39935225e-25 -1.57826722e-09] [ 1.16078792e-24 -6.39935225e-25 1.57826722e-09] [-1.16078819e-24 6.39935069e-25 -1.57826722e-09] [ 1.16078822e-24 -6.39935121e-25 1.57826722e-09] [-1.16078846e-24 6.39935225e-25 -1.57826722e-09] [-3.63084487e-24 2.00166196e-24 -4.93667921e-09] [ 3.63084416e-24 -2.00166206e-24 4.93667921e-09] [-3.63084440e-24 2.00166165e-24 -4.93667921e-09] [ 3.63084440e-24 -2.00166206e-24 4.93667921e-09] [-3.63084440e-24 2.00166165e-24 -4.93667921e-09] [ 3.63084446e-24 -2.00166186e-24 4.93667921e-09] [ 2.32564467e-24 -1.28211307e-24 3.16206387e-09] [-2.32564444e-24 1.28211370e-24 -3.16206387e-09] [ 2.32564551e-24 -1.28211370e-24 3.16206387e-09] [-2.32564444e-24 1.28211349e-24 -3.16206387e-09] [ 2.32564479e-24 -1.28211307e-24 3.16206387e-09] [-2.32564444e-24 1.28211390e-24 -3.16206387e-09] [-1.81555402e-24 1.00090317e-24 -2.46851880e-09] [ 1.81555327e-24 -1.00090327e-24 2.46851880e-09] [-1.81555327e-24 1.00090327e-24 -2.46851880e-09] [ 1.81555387e-24 -1.00090307e-24 2.46851880e-09] [-1.81555411e-24 1.00090390e-24 -2.46851880e-09] [ 1.81555306e-24 -1.00090307e-24 2.46851880e-09] [ 7.29162795e-25 -4.01982346e-25 9.91405772e-10] [-7.29163034e-25 4.01982760e-25 -9.91405772e-10] [ 7.29162795e-25 -4.01982346e-25 9.91405772e-10] [-7.29163034e-25 4.01982760e-25 -9.91405772e-10] [ 7.29162974e-25 -4.01982657e-25 9.91405772e-10] [-7.29163004e-25 4.01982760e-25 -9.91405772e-10]] stress = [ 4.09223449e-11 4.09223449e-11 -1.09471436e-10 3.81806879e-27 -4.37706474e-27 5.52020247e-27] 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