element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 15:22:54 -112.487043 6.664533 BFGS: 1 15:22:54 -111.847714 14.937702 BFGS: 2 15:22:54 -112.950734 6.075331 BFGS: 3 15:22:54 -112.054803 11.127017 BFGS: 4 15:22:54 -113.606440 2.841872 BFGS: 5 15:22:54 -113.759299 1.818734 BFGS: 6 15:22:54 -113.882827 0.767596 BFGS: 7 15:22:54 -114.050359 1.341446 BFGS: 8 15:22:54 -114.169822 2.414169 BFGS: 9 15:22:54 -114.304722 2.321996 BFGS: 10 15:22:54 -114.476326 2.601858 BFGS: 11 15:22:54 -114.697359 2.596049 BFGS: 12 15:22:54 -114.963454 2.244895 BFGS: 13 15:22:54 -115.256883 1.169269 BFGS: 14 15:22:54 -115.384723 1.224695 BFGS: 15 15:22:54 -115.436066 0.736179 BFGS: 16 15:22:54 -115.471999 0.520523 BFGS: 17 15:22:54 -115.510692 0.718856 BFGS: 18 15:22:54 -115.554265 1.338121 BFGS: 19 15:22:54 -115.603874 1.572365 BFGS: 20 15:22:54 -115.654823 1.493806 BFGS: 21 15:22:54 -115.702882 1.230411 BFGS: 22 15:22:54 -115.743341 0.855746 BFGS: 23 15:22:54 -115.774338 0.613783 BFGS: 24 15:22:54 -115.797092 0.534750 BFGS: 25 15:22:54 -115.815899 0.460526 BFGS: 26 15:22:54 -115.835319 0.675976 BFGS: 27 15:22:54 -115.857203 0.875332 BFGS: 28 15:22:54 -115.881497 0.999886 BFGS: 29 15:22:54 -115.907499 1.063576 BFGS: 30 15:22:55 -115.934145 1.077041 BFGS: 31 15:22:55 -115.960370 1.050844 BFGS: 32 15:22:55 -115.985442 0.994022 BFGS: 33 15:22:55 -116.008729 0.914333 BFGS: 34 15:22:55 -116.029752 0.817874 BFGS: 35 15:22:55 -116.048155 0.709617 BFGS: 36 15:22:55 -116.063737 0.593070 BFGS: 37 15:22:55 -116.076385 0.471200 BFGS: 38 15:22:55 -116.086141 0.345149 BFGS: 39 15:22:55 -116.093128 0.227689 BFGS: 40 15:22:55 -116.097764 0.250621 BFGS: 41 15:22:55 -116.100643 0.269111 BFGS: 42 15:22:55 -116.103555 0.274897 BFGS: 43 15:22:55 -116.108932 0.280955 BFGS: 44 15:22:55 -116.115908 0.351594 BFGS: 45 15:22:55 -116.123905 0.417094 BFGS: 46 15:22:55 -115.947160 4.856083 BFGS: 47 15:22:55 -116.129701 0.457863 BFGS: 48 15:22:55 -116.132850 0.402336 BFGS: 49 15:22:55 -116.118040 1.775644 BFGS: 50 15:22:55 -116.135758 0.168290 BFGS: 51 15:22:55 -116.136170 0.097709 BFGS: 52 15:22:55 -116.136541 0.047976 BFGS: 53 15:22:55 -116.136597 0.034729 BFGS: 54 15:22:55 -116.136682 0.012537 BFGS: 55 15:22:55 -116.136688 0.006799 BFGS: 56 15:22:55 -116.136690 0.005402 BFGS: 57 15:22:55 -116.136692 0.004430 BFGS: 58 15:22:55 -116.136694 0.003794 BFGS: 59 15:22:55 -116.136697 0.004690 BFGS: 60 15:22:55 -116.136701 0.003420 BFGS: 61 15:22:55 -116.136702 0.002114 BFGS: 62 15:22:55 -116.136703 0.000578 BFGS: 63 15:22:55 -116.136703 0.000242 BFGS: 64 15:22:55 -116.136703 0.000101 BFGS: 65 15:22:55 -116.136703 0.000024 BFGS: 66 15:22:55 -116.136703 0.000008 BFGS: 67 15:22:55 -116.136703 0.000002 BFGS: 68 15:22:55 -116.136703 0.000000 BFGS: 69 15:22:55 -116.136703 0.000000 BFGS: 70 15:22:55 -116.136703 0.000000 BFGS: 71 15:22:55 -116.136703 0.000000 Minimization converged after 71 steps. Maximum force component: 5.10852860524554e-09 eV/Angstrom Maximum stress component: 3.881012922064856e-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'] basis = [[4.54760976e-02 0.00000000e+00 1.22215651e-01] [9.54523902e-01 0.00000000e+00 8.77784349e-01] [5.45476098e-01 5.00000000e-01 1.22215651e-01] [4.54523902e-01 5.00000000e-01 8.77784349e-01] [5.22548199e-01 0.00000000e+00 3.19961414e-01] [4.77451801e-01 0.00000000e+00 6.80038586e-01] [2.25481985e-02 5.00000000e-01 3.19961414e-01] [9.77451801e-01 5.00000000e-01 6.80038586e-01] [2.18338080e-01 0.00000000e+00 9.42559942e-01] [7.81661920e-01 7.14779421e-34 5.74400580e-02] [7.18338080e-01 5.00000000e-01 9.42559942e-01] [2.81661920e-01 5.00000000e-01 5.74400580e-02] [7.54434303e-01 0.00000000e+00 4.15309978e-01] [2.45565697e-01 0.00000000e+00 5.84690022e-01] [2.54434303e-01 5.00000000e-01 4.15309978e-01] [7.45565697e-01 5.00000000e-01 5.84690022e-01]] cellpar = Cell([[9.250273202491359, -2.771900115127022e-19, 0.7500740691706175], [-4.444431231881785e-19, 2.559717576973826, -6.599741964782695e-18], [0.847525015852907, -1.058465068846826e-17, 4.2450671493205325]]) forces = [[-5.86482448e-10 6.81406638e-27 -2.73567098e-09] [ 5.86482448e-10 -6.81406638e-27 2.73567098e-09] [-5.86482448e-10 6.81406638e-27 -2.73567098e-09] [ 5.86482448e-10 -6.81406638e-27 2.73567098e-09] [-4.55170677e-09 -2.02108946e-27 4.84234627e-10] [ 4.55170677e-09 2.02108946e-27 -4.84234627e-10] [-4.55170677e-09 -2.02108946e-27 4.84234627e-10] [ 4.55170677e-09 2.02108946e-27 -4.84234627e-10] [ 5.10852861e-09 1.06284579e-26 -3.85002711e-09] [-5.10852861e-09 -1.06284579e-26 3.85002711e-09] [ 5.10852861e-09 1.06284579e-26 -3.85002711e-09] [-5.10852861e-09 -1.06284579e-26 3.85002711e-09] [ 2.87842445e-09 -3.88802606e-27 1.73706018e-09] [-2.87842445e-09 3.88802606e-27 -1.73706018e-09] [ 2.87842445e-09 -3.88802606e-27 1.73706018e-09] [-2.87842445e-09 3.88802606e-27 -1.73706018e-09]] stress = [-1.52061860e-10 -1.38342804e-11 -3.88101292e-10 -7.30099265e-30 -2.49524817e-12 -2.62618240e-29] energy per atom = -7.258543921200654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0