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_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 09:37:52 -114.360151 1.833516 BFGS: 1 09:37:52 -114.624029 1.730174 BFGS: 2 09:37:52 -114.965074 1.528390 BFGS: 3 09:37:52 -115.177956 1.429450 BFGS: 4 09:37:52 -115.336975 1.362191 BFGS: 5 09:37:52 -115.484889 1.295465 BFGS: 6 09:37:52 -115.634027 1.228816 BFGS: 7 09:37:52 -115.785006 1.161725 BFGS: 8 09:37:52 -115.936840 1.093218 BFGS: 9 09:37:52 -116.087641 1.094114 BFGS: 10 09:37:52 -116.235275 1.072920 BFGS: 11 09:37:52 -116.377549 1.029405 BFGS: 12 09:37:52 -116.512292 0.966543 BFGS: 13 09:37:52 -116.637410 0.886676 BFGS: 14 09:37:52 -116.750916 0.791804 BFGS: 15 09:37:52 -116.850953 0.683749 BFGS: 16 09:37:52 -116.935790 0.564794 BFGS: 17 09:37:52 -117.003806 0.444424 BFGS: 18 09:37:52 -117.053440 0.311380 BFGS: 19 09:37:52 -117.083126 0.162892 BFGS: 20 09:37:52 -117.091540 0.088179 BFGS: 21 09:37:52 -117.092385 0.091212 BFGS: 22 09:37:52 -117.095003 0.112600 BFGS: 23 09:37:53 -117.095685 0.112779 BFGS: 24 09:37:53 -117.098152 0.098970 BFGS: 25 09:37:53 -117.099900 0.104731 BFGS: 26 09:37:53 -117.102162 0.113744 BFGS: 27 09:37:53 -117.104281 0.098478 BFGS: 28 09:37:53 -117.106801 0.128508 BFGS: 29 09:37:53 -117.109551 0.131483 BFGS: 30 09:37:53 -117.112656 0.109026 BFGS: 31 09:37:53 -117.115596 0.093591 BFGS: 32 09:37:53 -117.117652 0.069837 BFGS: 33 09:37:53 -117.118675 0.047325 BFGS: 34 09:37:53 -117.119165 0.036115 BFGS: 35 09:37:53 -117.119405 0.023071 BFGS: 36 09:37:53 -117.119514 0.025265 BFGS: 37 09:37:53 -117.119572 0.025642 BFGS: 38 09:37:53 -117.119620 0.024938 BFGS: 39 09:37:53 -117.119674 0.023407 BFGS: 40 09:37:53 -117.119743 0.021233 BFGS: 41 09:37:53 -117.119843 0.020107 BFGS: 42 09:37:53 -117.120010 0.028242 BFGS: 43 09:37:53 -117.120287 0.044301 BFGS: 44 09:37:53 -117.120639 0.048201 BFGS: 45 09:37:53 -117.120889 0.029794 BFGS: 46 09:37:53 -117.120961 0.008449 BFGS: 47 09:37:53 -117.120969 0.003145 BFGS: 48 09:37:53 -117.120970 0.003206 BFGS: 49 09:37:53 -117.120971 0.003234 BFGS: 50 09:37:53 -117.120972 0.003239 BFGS: 51 09:37:53 -117.120976 0.004378 BFGS: 52 09:37:53 -117.120984 0.007208 BFGS: 53 09:37:53 -117.120996 0.008569 BFGS: 54 09:37:53 -117.121007 0.006097 BFGS: 55 09:37:53 -117.121011 0.002005 BFGS: 56 09:37:53 -117.121011 0.000226 BFGS: 57 09:37:53 -117.121011 0.000042 BFGS: 58 09:37:53 -117.121011 0.000015 BFGS: 59 09:37:53 -117.121011 0.000004 BFGS: 60 09:37:53 -117.121011 0.000001 BFGS: 61 09:37:53 -117.121011 0.000000 BFGS: 62 09:37:53 -117.121011 0.000000 BFGS: 63 09:37:53 -117.121011 0.000000 BFGS: 64 09:37:53 -117.121011 0.000000 BFGS: 65 09:37:53 -117.121011 0.000000 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