element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 14:51:53 -220.350136 0.443546 BFGS: 1 14:51:53 -220.372849 0.277155 BFGS: 2 14:51:53 -220.379058 0.184041 BFGS: 3 14:51:53 -220.380496 0.172102 BFGS: 4 14:51:53 -220.382167 0.164903 BFGS: 5 14:51:54 -220.386198 0.136709 BFGS: 6 14:51:54 -220.387730 0.126379 BFGS: 7 14:51:54 -220.390022 0.106990 BFGS: 8 14:51:54 -220.393807 0.126885 BFGS: 9 14:51:54 -220.397948 0.109967 BFGS: 10 14:51:54 -220.399468 0.054073 BFGS: 11 14:51:54 -220.399675 0.009588 BFGS: 12 14:51:54 -220.399683 0.002184 BFGS: 13 14:51:54 -220.399683 0.002219 BFGS: 14 14:51:54 -220.399684 0.002192 BFGS: 15 14:51:55 -220.399685 0.001910 BFGS: 16 14:51:55 -220.399686 0.001266 BFGS: 17 14:51:55 -220.399687 0.000802 BFGS: 18 14:51:55 -220.399688 0.000234 BFGS: 19 14:51:55 -220.399688 0.000036 BFGS: 20 14:51:55 -220.399688 0.000003 BFGS: 21 14:51:55 -220.399688 0.000000 BFGS: 22 14:51:55 -220.399688 0.000000 Minimization converged after 22 steps. Maximum force component: 2.904393022273616e-09 eV/Angstrom Maximum stress component: 5.051205787740364e-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'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.526186304103646, -9.695746395799018e-19, 7.935301231365563e-18], [-1.2630931520518225, 2.187741514046078, -7.914244614485385e-18], [-1.2454684463185765e-16, -5.628971143251239e-17, 30.939337198115645]]) forces = [[ 1.16903565e-26 5.28499179e-27 -2.90439302e-09] [-1.16905779e-26 -5.28489591e-27 2.90439302e-09] [ 1.16905779e-26 5.28489591e-27 -2.90439302e-09] [-1.16901351e-26 -5.28451239e-27 2.90439302e-09] [ 1.16901351e-26 5.28451239e-27 -2.90439302e-09] [-1.16901766e-26 -5.28444048e-27 2.90439302e-09] [-2.62407099e-27 -1.18462565e-27 6.51505191e-10] [ 2.62386340e-27 1.18436199e-27 -6.51505191e-10] [-2.62474910e-27 -1.18436199e-27 6.51505191e-10] [ 2.62397411e-27 1.18455374e-27 -6.51505191e-10] [-2.62463838e-27 -1.18455374e-27 6.51505191e-10] [ 2.62436852e-27 1.18418221e-27 -6.51505191e-10] [ 3.24150961e-27 1.46423637e-27 -8.05020444e-10] [-3.24209625e-27 -1.46337346e-27 8.05020444e-10] [ 3.24128819e-27 1.46500340e-27 -8.05020444e-10] [-3.24195246e-27 -1.46346934e-27 8.05020444e-10] [ 3.24181407e-27 1.46433225e-27 -8.05020444e-10] [-3.24150961e-27 -1.46385285e-27 8.05020444e-10] [ 2.57110666e-27 1.16192737e-27 -6.38647132e-10] [-2.57018291e-27 -1.16241276e-27 6.38647132e-10] [ 2.57044239e-27 1.16192737e-27 -6.38647132e-10] [-2.57022096e-27 -1.16192737e-27 6.38647132e-10] [ 2.57071917e-27 1.16202325e-27 -6.38647132e-10] [-2.56999954e-27 -1.16192737e-27 6.38647132e-10] [ 8.60587561e-27 3.88899475e-27 -2.13777585e-09] [-8.60607628e-27 -3.88940224e-27 2.13777585e-09] [ 8.60576490e-27 3.88918651e-27 -2.13777585e-09] [-8.60609703e-27 -3.88937827e-27 2.13777585e-09] [ 8.60574414e-27 3.88919849e-27 -2.13777585e-09] [-8.60609703e-27 -3.88937827e-27 2.13777585e-09]] stress = [ 4.58976024e-11 4.58976024e-11 -5.05120579e-10 -1.16959226e-25 2.02917138e-25 -2.31875384e-26] energy per atom = -7.3466562560647555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0