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 15:48:37 -229.948252 2.2344 BFGS: 1 15:48:37 -230.177419 2.1859 BFGS: 2 15:48:37 -230.498260 2.1275 BFGS: 3 15:48:37 -230.803051 2.0965 BFGS: 4 15:48:37 -231.100054 2.0716 BFGS: 5 15:48:37 -231.391852 2.0424 BFGS: 6 15:48:37 -231.679262 2.0102 BFGS: 7 15:48:37 -231.962457 1.9759 BFGS: 8 15:48:37 -232.241363 1.9402 BFGS: 9 15:48:37 -232.515816 1.9034 BFGS: 10 15:48:37 -232.785639 1.8660 BFGS: 11 15:48:37 -233.050670 1.8281 BFGS: 12 15:48:37 -233.310774 1.7900 BFGS: 13 15:48:37 -233.565843 1.7518 BFGS: 14 15:48:37 -233.815798 1.7135 BFGS: 15 15:48:37 -234.060583 1.6753 BFGS: 16 15:48:37 -234.300161 1.6372 BFGS: 17 15:48:37 -234.534512 1.5993 BFGS: 18 15:48:37 -234.763626 1.5615 BFGS: 19 15:48:37 -234.987505 1.5240 BFGS: 20 15:48:37 -235.206159 1.4867 BFGS: 21 15:48:38 -235.419602 1.4496 BFGS: 22 15:48:38 -235.627855 1.4128 BFGS: 23 15:48:38 -235.830941 1.3763 BFGS: 24 15:48:38 -236.028887 1.3400 BFGS: 25 15:48:38 -236.221722 1.3040 BFGS: 26 15:48:38 -236.409477 1.2682 BFGS: 27 15:48:38 -236.592184 1.2328 BFGS: 28 15:48:38 -236.769876 1.1976 BFGS: 29 15:48:38 -236.942588 1.1627 BFGS: 30 15:48:38 -237.110353 1.1281 BFGS: 31 15:48:38 -237.273208 1.0937 BFGS: 32 15:48:38 -237.431187 1.0597 BFGS: 33 15:48:38 -237.584327 1.0259 BFGS: 34 15:48:38 -237.732663 0.9923 BFGS: 35 15:48:38 -237.876231 0.9591 BFGS: 36 15:48:39 -238.015068 0.9261 BFGS: 37 15:48:39 -238.149209 0.8934 BFGS: 38 15:48:39 -238.278690 0.8609 BFGS: 39 15:48:39 -238.403548 0.8288 BFGS: 40 15:48:39 -238.523817 0.7968 BFGS: 41 15:48:39 -238.639535 0.7652 BFGS: 42 15:48:39 -238.750735 0.7338 BFGS: 43 15:48:39 -238.857454 0.7027 BFGS: 44 15:48:39 -238.959727 0.6718 BFGS: 45 15:48:39 -239.057589 0.6412 BFGS: 46 15:48:39 -239.151075 0.6109 BFGS: 47 15:48:39 -239.240219 0.5812 BFGS: 48 15:48:39 -239.325056 0.5532 BFGS: 49 15:48:39 -239.405620 0.5254 BFGS: 50 15:48:39 -239.481946 0.4978 BFGS: 51 15:48:39 -239.554068 0.4704 BFGS: 52 15:48:39 -239.622019 0.4433 BFGS: 53 15:48:40 -239.685832 0.4163 BFGS: 54 15:48:40 -239.745542 0.3895 BFGS: 55 15:48:40 -239.801182 0.3630 BFGS: 56 15:48:40 -239.852785 0.3366 BFGS: 57 15:48:40 -239.900384 0.3105 BFGS: 58 15:48:40 -239.944012 0.2845 BFGS: 59 15:48:40 -239.983702 0.2588 BFGS: 60 15:48:41 -240.019487 0.2332 BFGS: 61 15:48:41 -240.051399 0.2079 BFGS: 62 15:48:41 -240.079471 0.1827 BFGS: 63 15:48:41 -240.103737 0.1578 BFGS: 64 15:48:41 -240.124228 0.1330 BFGS: 65 15:48:41 -240.140979 0.1084 BFGS: 66 15:48:41 -240.154024 0.0841 BFGS: 67 15:48:41 -240.163397 0.0599 BFGS: 68 15:48:41 -240.169138 0.0359 BFGS: 69 15:48:41 -240.171291 0.0187 BFGS: 70 15:48:41 -240.171322 0.0212 BFGS: 71 15:48:41 -240.171338 0.0218 BFGS: 72 15:48:42 -240.171428 0.0236 BFGS: 73 15:48:42 -240.171557 0.0239 BFGS: 74 15:48:42 -240.171743 0.0214 BFGS: 75 15:48:42 -240.171877 0.0200 BFGS: 76 15:48:42 -240.171951 0.0181 BFGS: 77 15:48:42 -240.172010 0.0136 BFGS: 78 15:48:42 -240.172106 0.0090 BFGS: 79 15:48:42 -240.172240 0.0178 BFGS: 80 15:48:42 -240.172371 0.0252 BFGS: 81 15:48:42 -240.172456 0.0250 BFGS: 82 15:48:42 -240.172515 0.0196 BFGS: 83 15:48:43 -240.172574 0.0106 BFGS: 84 15:48:43 -240.172624 0.0033 BFGS: 85 15:48:43 -240.172646 0.0048 BFGS: 86 15:48:43 -240.172651 0.0032 BFGS: 87 15:48:43 -240.172652 0.0016 BFGS: 88 15:48:43 -240.172653 0.0005 BFGS: 89 15:48:43 -240.172653 0.0004 BFGS: 90 15:48:43 -240.172654 0.0001 BFGS: 91 15:48:43 -240.172654 0.0000 BFGS: 92 15:48:43 -240.172654 0.0000 BFGS: 93 15:48:43 -240.172654 0.0000 BFGS: 94 15:48:44 -240.172654 0.0000 BFGS: 95 15:48:44 -240.172654 0.0000 BFGS: 96 15:48:44 -240.172654 0.0000 BFGS: 97 15:48:44 -240.172654 0.0000 BFGS: 98 15:48:44 -240.172654 0.0000 BFGS: 99 15:48:44 -240.172654 0.0000 BFGS: 100 15:48:44 -240.172654 0.0000 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