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 16:15:05 -114.360151 1.8335 BFGS: 1 16:15:05 -114.624029 1.7302 BFGS: 2 16:15:05 -114.965074 1.5284 BFGS: 3 16:15:05 -115.177956 1.4294 BFGS: 4 16:15:05 -115.336975 1.3622 BFGS: 5 16:15:05 -115.484889 1.2955 BFGS: 6 16:15:05 -115.634027 1.2288 BFGS: 7 16:15:05 -115.785006 1.1617 BFGS: 8 16:15:05 -115.936840 1.0932 BFGS: 9 16:15:05 -116.087641 1.0941 BFGS: 10 16:15:05 -116.235275 1.0729 BFGS: 11 16:15:05 -116.377549 1.0294 BFGS: 12 16:15:05 -116.512292 0.9665 BFGS: 13 16:15:05 -116.637410 0.8867 BFGS: 14 16:15:05 -116.750916 0.7918 BFGS: 15 16:15:05 -116.850953 0.6837 BFGS: 16 16:15:05 -116.935790 0.5648 BFGS: 17 16:15:05 -117.003806 0.4444 BFGS: 18 16:15:05 -117.053440 0.3114 BFGS: 19 16:15:05 -117.083126 0.1629 BFGS: 20 16:15:05 -117.091540 0.0882 BFGS: 21 16:15:05 -117.092385 0.0912 BFGS: 22 16:15:05 -117.095003 0.1126 BFGS: 23 16:15:05 -117.095685 0.1128 BFGS: 24 16:15:05 -117.098152 0.0990 BFGS: 25 16:15:05 -117.099900 0.1047 BFGS: 26 16:15:05 -117.102162 0.1137 BFGS: 27 16:15:05 -117.104281 0.0985 BFGS: 28 16:15:05 -117.106801 0.1285 BFGS: 29 16:15:05 -117.109551 0.1315 BFGS: 30 16:15:05 -117.112656 0.1090 BFGS: 31 16:15:05 -117.115596 0.0936 BFGS: 32 16:15:05 -117.117652 0.0698 BFGS: 33 16:15:05 -117.118675 0.0473 BFGS: 34 16:15:05 -117.119165 0.0361 BFGS: 35 16:15:05 -117.119405 0.0231 BFGS: 36 16:15:05 -117.119514 0.0253 BFGS: 37 16:15:05 -117.119572 0.0256 BFGS: 38 16:15:05 -117.119620 0.0249 BFGS: 39 16:15:05 -117.119674 0.0234 BFGS: 40 16:15:05 -117.119743 0.0212 BFGS: 41 16:15:05 -117.119843 0.0201 BFGS: 42 16:15:05 -117.120010 0.0282 BFGS: 43 16:15:05 -117.120287 0.0443 BFGS: 44 16:15:05 -117.120639 0.0482 BFGS: 45 16:15:05 -117.120889 0.0298 BFGS: 46 16:15:05 -117.120961 0.0084 BFGS: 47 16:15:05 -117.120969 0.0031 BFGS: 48 16:15:05 -117.120970 0.0032 BFGS: 49 16:15:05 -117.120971 0.0032 BFGS: 50 16:15:05 -117.120972 0.0032 BFGS: 51 16:15:05 -117.120976 0.0044 BFGS: 52 16:15:05 -117.120984 0.0072 BFGS: 53 16:15:05 -117.120996 0.0086 BFGS: 54 16:15:05 -117.121007 0.0061 BFGS: 55 16:15:05 -117.121011 0.0020 BFGS: 56 16:15:05 -117.121011 0.0002 BFGS: 57 16:15:05 -117.121011 0.0000 BFGS: 58 16:15:05 -117.121011 0.0000 BFGS: 59 16:15:05 -117.121011 0.0000 BFGS: 60 16:15:05 -117.121011 0.0000 BFGS: 61 16:15:05 -117.121011 0.0000 BFGS: 62 16:15:05 -117.121011 0.0000 BFGS: 63 16:15:05 -117.121011 0.0000 BFGS: 64 16:15:05 -117.121011 0.0000 BFGS: 65 16:15:05 -117.121011 0.0000 Minimization converged after 65 steps. Maximum force component: 9.480175977571998e-09 eV/Angstrom Maximum stress component: 4.2346751290020055e-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 2.88232100e-33 8.67714672e-01] [5.51870827e-01 5.00000000e-01 1.32285328e-01] [4.48129173e-01 5.00000000e-01 8.67714672e-01] [5.57016129e-01 1.36109603e-33 3.45163501e-01] [4.42983871e-01 9.60773666e-34 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 1.39112020e-33 5.62640516e-02] [7.14175704e-01 5.00000000e-01 9.43735948e-01] [2.85824296e-01 5.00000000e-01 5.62640516e-02] [7.24270671e-01 1.52122497e-33 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, -4.22695274915299e-18, 0.08555432287643189], [-1.2054471040511079e-18, 2.405473855085694, -1.251276116548414e-18], [0.5062072213196124, -2.281719350361651e-18, 3.918034881416599]]) forces = [[-1.45605808e-09 -1.33575953e-27 3.96476758e-09] [ 1.45605808e-09 1.33572988e-27 -3.96476758e-09] [-1.45605808e-09 -1.33574471e-27 3.96476758e-09] [ 1.45605808e-09 1.33572988e-27 -3.96476758e-09] [-1.25088413e-09 -7.35980303e-28 2.61232417e-09] [ 1.25088413e-09 7.35958065e-28 -2.61232417e-09] [-1.25088413e-09 -7.35980303e-28 2.61232417e-09] [ 1.25088413e-09 7.35972890e-28 -2.61232417e-09] [ 9.48017598e-09 -2.91477837e-27 -3.41879828e-09] [-9.48017598e-09 2.91477837e-27 3.41879828e-09] [ 9.48017598e-09 -2.91477837e-27 -3.41879828e-09] [-9.48017598e-09 2.91477837e-27 3.41879828e-09] [-3.68545565e-09 5.60081274e-27 -7.28771886e-09] [ 3.68545565e-09 -5.60078309e-27 7.28771886e-09] [-3.68545565e-09 5.60078309e-27 -7.28771886e-09] [ 3.68545565e-09 -5.60078309e-27 7.28771886e-09]] stress = [8.26237856e-12 2.12639821e-11 4.23467513e-10 4.81270756e-27 1.71661259e-10 5.33722373e-30] energy per atom = -7.320063188353336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0