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: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== 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 15:23:25 -114.360151 1.833516 BFGS: 1 15:23:25 -114.624029 1.730174 BFGS: 2 15:23:25 -114.965074 1.528390 BFGS: 3 15:23:25 -115.177956 1.429450 BFGS: 4 15:23:25 -115.336975 1.362191 BFGS: 5 15:23:25 -115.484889 1.295465 BFGS: 6 15:23:25 -115.634027 1.228816 BFGS: 7 15:23:25 -115.785006 1.161725 BFGS: 8 15:23:25 -115.936840 1.093218 BFGS: 9 15:23:25 -116.087641 1.094114 BFGS: 10 15:23:25 -116.235275 1.072920 BFGS: 11 15:23:25 -116.377549 1.029405 BFGS: 12 15:23:25 -116.512292 0.966543 BFGS: 13 15:23:25 -116.637410 0.886676 BFGS: 14 15:23:25 -116.750916 0.791804 BFGS: 15 15:23:25 -116.850953 0.683749 BFGS: 16 15:23:25 -116.935790 0.564794 BFGS: 17 15:23:25 -117.003806 0.444424 BFGS: 18 15:23:25 -117.053440 0.311380 BFGS: 19 15:23:25 -117.083126 0.162892 BFGS: 20 15:23:25 -117.091540 0.088179 BFGS: 21 15:23:25 -117.092385 0.091212 BFGS: 22 15:23:25 -117.095003 0.112600 BFGS: 23 15:23:25 -117.095685 0.112779 BFGS: 24 15:23:25 -117.098152 0.098970 BFGS: 25 15:23:25 -117.099900 0.104731 BFGS: 26 15:23:25 -117.102162 0.113744 BFGS: 27 15:23:25 -117.104281 0.098478 BFGS: 28 15:23:25 -117.106801 0.128508 BFGS: 29 15:23:25 -117.109551 0.131483 BFGS: 30 15:23:25 -117.112656 0.109026 BFGS: 31 15:23:25 -117.115596 0.093591 BFGS: 32 15:23:25 -117.117652 0.069837 BFGS: 33 15:23:25 -117.118675 0.047325 BFGS: 34 15:23:25 -117.119165 0.036115 BFGS: 35 15:23:25 -117.119405 0.023071 BFGS: 36 15:23:25 -117.119514 0.025265 BFGS: 37 15:23:25 -117.119572 0.025642 BFGS: 38 15:23:25 -117.119620 0.024938 BFGS: 39 15:23:25 -117.119674 0.023407 BFGS: 40 15:23:25 -117.119743 0.021233 BFGS: 41 15:23:25 -117.119843 0.020107 BFGS: 42 15:23:25 -117.120010 0.028242 BFGS: 43 15:23:25 -117.120287 0.044301 BFGS: 44 15:23:25 -117.120639 0.048201 BFGS: 45 15:23:25 -117.120889 0.029794 BFGS: 46 15:23:25 -117.120961 0.008449 BFGS: 47 15:23:25 -117.120969 0.003145 BFGS: 48 15:23:25 -117.120970 0.003206 BFGS: 49 15:23:25 -117.120971 0.003234 BFGS: 50 15:23:25 -117.120972 0.003239 BFGS: 51 15:23:25 -117.120976 0.004378 BFGS: 52 15:23:25 -117.120984 0.007208 BFGS: 53 15:23:25 -117.120996 0.008569 BFGS: 54 15:23:25 -117.121007 0.006097 BFGS: 55 15:23:25 -117.121011 0.002005 BFGS: 56 15:23:26 -117.121011 0.000226 BFGS: 57 15:23:26 -117.121011 0.000042 BFGS: 58 15:23:26 -117.121011 0.000015 BFGS: 59 15:23:26 -117.121011 0.000004 BFGS: 60 15:23:26 -117.121011 0.000001 BFGS: 61 15:23:26 -117.121011 0.000000 BFGS: 62 15:23:26 -117.121011 0.000000 BFGS: 63 15:23:26 -117.121011 0.000000 BFGS: 64 15:23:26 -117.121011 0.000000 BFGS: 65 15:23:26 -117.121011 0.000000 Minimization converged after 65 steps. Maximum force component: 9.480166179853804e-09 eV/Angstrom Maximum stress component: 4.2346765233644853e-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 = [[5.18708269e-02 0.00000000e+00 1.32285328e-01] [9.48129173e-01 0.00000000e+00 8.67714672e-01] [5.51870827e-01 5.00000000e-01 1.32285328e-01] [4.48129173e-01 5.00000000e-01 8.67714672e-01] [5.57016129e-01 0.00000000e+00 3.45163501e-01] [4.42983871e-01 0.00000000e+00 6.54836499e-01] [5.70161291e-02 5.00000000e-01 3.45163501e-01] [9.42983871e-01 5.00000000e-01 6.54836499e-01] [2.14175704e-01 0.00000000e+00 9.43735948e-01] [7.85824296e-01 9.20741430e-34 5.62640516e-02] [7.14175704e-01 5.00000000e-01 9.43735948e-01] [2.85824296e-01 5.00000000e-01 5.62640516e-02] [7.24270671e-01 0.00000000e+00 4.22778618e-01] [2.75729329e-01 0.00000000e+00 5.77221382e-01] [2.24270671e-01 5.00000000e-01 4.22778618e-01] [7.75729329e-01 5.00000000e-01 5.77221382e-01]] cellpar = Cell([[8.459281072050032, -3.739624133543462e-18, 0.08555432287639317], [-1.0993116616041823e-18, 2.405473855085694, -6.06026660853226e-18], [0.5062072213196303, -1.0086395204504369e-17, 3.918034881416597]]) forces = [[-1.45606748e-09 -9.38668077e-27 3.96474468e-09] [ 1.45606748e-09 9.38668077e-27 -3.96474468e-09] [-1.45606748e-09 -9.38668077e-27 3.96474468e-09] [ 1.45606748e-09 9.38668077e-27 -3.96474468e-09] [-1.25091829e-09 -6.06337465e-27 2.61234314e-09] [ 1.25091829e-09 6.06337558e-27 -2.61234314e-09] [-1.25091829e-09 -6.06337558e-27 2.61234314e-09] [ 1.25091829e-09 6.06337558e-27 -2.61234314e-09] [ 9.48016618e-09 4.66786733e-27 -3.41877963e-09] [-9.48016618e-09 -4.66786918e-27 3.41877963e-09] [ 9.48016618e-09 4.66786733e-27 -3.41877963e-09] [-9.48016618e-09 -4.66786918e-27 3.41877963e-09] [-3.68543063e-09 1.99041235e-26 -7.28769844e-09] [ 3.68543063e-09 -1.99041346e-26 7.28769844e-09] [-3.68543063e-09 1.99041346e-26 -7.28769844e-09] [ 3.68543063e-09 -1.99041494e-26 7.28769844e-09]] stress = [8.26189890e-12 2.12641696e-11 4.23467652e-10 8.31290758e-29 1.71661053e-10 4.86707128e-30] energy per atom = -7.320063188353335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0