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 16:14:34 -112.487043 6.6645 BFGS: 1 16:14:34 -111.847714 14.9377 BFGS: 2 16:14:34 -112.950734 6.0753 BFGS: 3 16:14:34 -112.054803 11.1270 BFGS: 4 16:14:34 -113.606440 2.8419 BFGS: 5 16:14:34 -113.759299 1.8187 BFGS: 6 16:14:34 -113.882827 0.7676 BFGS: 7 16:14:34 -114.050359 1.3414 BFGS: 8 16:14:34 -114.169822 2.4142 BFGS: 9 16:14:34 -114.304722 2.3220 BFGS: 10 16:14:34 -114.476326 2.6019 BFGS: 11 16:14:34 -114.697359 2.5960 BFGS: 12 16:14:34 -114.963454 2.2449 BFGS: 13 16:14:34 -115.256883 1.1693 BFGS: 14 16:14:34 -115.384723 1.2247 BFGS: 15 16:14:34 -115.436066 0.7362 BFGS: 16 16:14:34 -115.471999 0.5205 BFGS: 17 16:14:34 -115.510692 0.7189 BFGS: 18 16:14:34 -115.554265 1.3381 BFGS: 19 16:14:34 -115.603874 1.5724 BFGS: 20 16:14:34 -115.654823 1.4938 BFGS: 21 16:14:34 -115.702882 1.2304 BFGS: 22 16:14:34 -115.743341 0.8557 BFGS: 23 16:14:34 -115.774338 0.6138 BFGS: 24 16:14:34 -115.797092 0.5347 BFGS: 25 16:14:34 -115.815899 0.4605 BFGS: 26 16:14:34 -115.835319 0.6760 BFGS: 27 16:14:34 -115.857203 0.8753 BFGS: 28 16:14:34 -115.881497 0.9999 BFGS: 29 16:14:34 -115.907499 1.0636 BFGS: 30 16:14:34 -115.934145 1.0770 BFGS: 31 16:14:35 -115.960370 1.0508 BFGS: 32 16:14:35 -115.985442 0.9940 BFGS: 33 16:14:35 -116.008729 0.9143 BFGS: 34 16:14:35 -116.029752 0.8179 BFGS: 35 16:14:35 -116.048155 0.7096 BFGS: 36 16:14:35 -116.063737 0.5931 BFGS: 37 16:14:35 -116.076385 0.4712 BFGS: 38 16:14:35 -116.086141 0.3451 BFGS: 39 16:14:35 -116.093128 0.2277 BFGS: 40 16:14:35 -116.097764 0.2506 BFGS: 41 16:14:35 -116.100643 0.2691 BFGS: 42 16:14:35 -116.103555 0.2749 BFGS: 43 16:14:35 -116.108932 0.2810 BFGS: 44 16:14:35 -116.115908 0.3516 BFGS: 45 16:14:35 -116.123905 0.4171 BFGS: 46 16:14:35 -115.947160 4.8561 BFGS: 47 16:14:35 -116.129701 0.4579 BFGS: 48 16:14:35 -116.132850 0.4023 BFGS: 49 16:14:35 -116.118040 1.7756 BFGS: 50 16:14:35 -116.135758 0.1683 BFGS: 51 16:14:35 -116.136170 0.0977 BFGS: 52 16:14:35 -116.136541 0.0480 BFGS: 53 16:14:35 -116.136597 0.0347 BFGS: 54 16:14:35 -116.136682 0.0125 BFGS: 55 16:14:35 -116.136688 0.0068 BFGS: 56 16:14:35 -116.136690 0.0054 BFGS: 57 16:14:35 -116.136692 0.0044 BFGS: 58 16:14:35 -116.136694 0.0038 BFGS: 59 16:14:35 -116.136697 0.0047 BFGS: 60 16:14:35 -116.136701 0.0034 BFGS: 61 16:14:35 -116.136702 0.0021 BFGS: 62 16:14:35 -116.136703 0.0006 BFGS: 63 16:14:35 -116.136703 0.0002 BFGS: 64 16:14:35 -116.136703 0.0001 BFGS: 65 16:14:35 -116.136703 0.0000 BFGS: 66 16:14:35 -116.136703 0.0000 BFGS: 67 16:14:35 -116.136703 0.0000 BFGS: 68 16:14:35 -116.136703 0.0000 BFGS: 69 16:14:35 -116.136703 0.0000 BFGS: 70 16:14:35 -116.136703 0.0000 BFGS: 71 16:14:35 -116.136703 0.0000 Minimization converged after 71 steps. Maximum force component: 5.107698278187723e-09 eV/Angstrom Maximum stress component: 3.8807794784406554e-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 1.12859909e-34 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 1.02279292e-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 1.88099848e-35 4.15309978e-01] [2.45565697e-01 2.82149771e-35 5.84690022e-01] [2.54434303e-01 5.00000000e-01 4.15309978e-01] [7.45565697e-01 5.00000000e-01 5.84690022e-01]] cellpar = Cell([[9.250273202491355, 1.3961932687128248e-19, 0.7500740691706265], [-5.673180576047659e-20, 2.5597175769738256, -2.1727344266687937e-19], [0.8475250158529051, -3.249565810970289e-19, 4.245067149320534]]) forces = [[-5.85653107e-10 2.08494131e-28 -2.73487215e-09] [ 5.85653107e-10 -2.08494131e-28 2.73487215e-09] [-5.85653107e-10 2.08494131e-28 -2.73487215e-09] [ 5.85653107e-10 -2.08494131e-28 2.73487215e-09] [-4.55160566e-09 -1.37769386e-28 4.84987097e-10] [ 4.55160566e-09 1.37769386e-28 -4.84987097e-10] [-4.55160566e-09 -1.37769386e-28 4.84987097e-10] [ 4.55160566e-09 1.37769386e-28 -4.84987097e-10] [ 5.10769828e-09 4.21966396e-28 -3.85027320e-09] [-5.10769828e-09 -4.21966396e-28 3.85027320e-09] [ 5.10769828e-09 4.21966396e-28 -3.85027320e-09] [-5.10769828e-09 -4.21966396e-28 3.85027320e-09] [ 2.87788301e-09 -7.81122679e-29 1.73634921e-09] [-2.87788301e-09 7.81122679e-29 -1.73634921e-09] [ 2.87788301e-09 -7.81122679e-29 1.73634921e-09] [-2.87788301e-09 7.81122679e-29 -1.73634921e-09]] stress = [-1.52071846e-10 -1.38449491e-11 -3.88077948e-10 -9.31804252e-31 -2.49098966e-12 -3.35243509e-30] energy per atom = -7.258543921200655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0