element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 16:39:22 -308.459124 3.299038 BFGS: 1 16:39:22 -308.335250 2.490815 BFGS: 2 16:39:22 -308.918397 1.012297 BFGS: 3 16:39:22 -308.965688 0.614164 BFGS: 4 16:39:22 -308.987798 0.310579 BFGS: 5 16:39:22 -308.990102 0.296770 BFGS: 6 16:39:22 -309.001152 0.226154 BFGS: 7 16:39:22 -309.008579 0.233535 BFGS: 8 16:39:22 -309.019334 0.207941 BFGS: 9 16:39:22 -309.029261 0.142833 BFGS: 10 16:39:22 -309.037275 0.076999 BFGS: 11 16:39:22 -309.041017 0.043117 BFGS: 12 16:39:22 -309.041580 0.036825 BFGS: 13 16:39:22 -309.042070 0.030223 BFGS: 14 16:39:22 -309.042286 0.026006 BFGS: 15 16:39:22 -309.042474 0.009865 BFGS: 16 16:39:22 -309.042505 0.004614 BFGS: 17 16:39:22 -309.042508 0.003908 BFGS: 18 16:39:22 -309.042509 0.003695 BFGS: 19 16:39:22 -309.042512 0.003167 BFGS: 20 16:39:22 -309.042516 0.002978 BFGS: 21 16:39:22 -309.042522 0.003306 BFGS: 22 16:39:22 -309.042525 0.001902 BFGS: 23 16:39:22 -309.042526 0.000462 BFGS: 24 16:39:23 -309.042526 0.000039 BFGS: 25 16:39:23 -309.042526 0.000009 BFGS: 26 16:39:23 -309.042526 0.000002 BFGS: 27 16:39:24 -309.042526 0.000000 BFGS: 28 16:39:24 -309.042526 0.000000 BFGS: 29 16:39:24 -309.042526 0.000000 Minimization converged after 29 steps. Maximum force component: 4.377876394734416e-09 eV/Angstrom Maximum stress component: 3.143875599365423e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.41589884e-31 6.90532456e-31 5.17669286e-01] [0.00000000e+00 1.01663372e-16 4.82330714e-01] [6.66666667e-01 3.33333333e-01 8.51002619e-01] [6.66666667e-01 3.33333333e-01 8.15664047e-01] [3.33333333e-01 6.66666667e-01 1.84335953e-01] [3.33333333e-01 6.66666667e-01 1.48997381e-01] [4.79592059e-31 9.39576948e-31 6.72818195e-01] [0.00000000e+00 4.52808168e-31 3.27181805e-01] [6.66666667e-01 3.33333333e-01 6.15152827e-03] [6.66666667e-01 3.33333333e-01 6.60515138e-01] [3.33333333e-01 6.66666667e-01 3.39484862e-01] [3.33333333e-01 6.66666667e-01 9.93848472e-01] [5.14866102e-31 9.90517867e-31 7.07688274e-01] [0.00000000e+00 4.04697300e-31 2.92311726e-01] [6.66666667e-01 3.33333333e-01 4.10216069e-02] [6.66666667e-01 3.33333333e-01 6.25645060e-01] [3.33333333e-01 6.66666667e-01 3.74354940e-01] [3.33333333e-01 6.66666667e-01 9.58978393e-01] [5.42611492e-31 1.07541940e-30 7.68544610e-01] [0.00000000e+00 3.11305615e-31 2.31455390e-01] [6.66666667e-01 3.33333333e-01 1.01877943e-01] [6.66666667e-01 3.33333333e-01 5.64788723e-01] [3.33333333e-01 6.66666667e-01 4.35211277e-01] [3.33333333e-01 6.66666667e-01 8.98122057e-01] [5.40918905e-31 1.08673960e-30 8.03516265e-01] [0.00000000e+00 2.51874543e-31 1.96483735e-01] [6.66666667e-01 3.33333333e-01 1.36849598e-01] [6.66666667e-01 3.33333333e-01 5.29817069e-01] [3.33333333e-01 6.66666667e-01 4.70182931e-01] [3.33333333e-01 6.66666667e-01 8.63150402e-01] [6.35448055e-31 1.29050328e-30 9.10942845e-01] [0.00000000e+00 1.20984682e-31 8.90571546e-02] [6.66666667e-01 3.33333333e-01 2.44276179e-01] [6.66666667e-01 3.33333333e-01 4.22390488e-01] [3.33333333e-01 6.66666667e-01 5.77609512e-01] [3.33333333e-01 6.66666667e-01 7.55723821e-01] [6.76937322e-31 1.32446389e-30 9.46125907e-01] [0.00000000e+00 6.65061997e-32 5.38740927e-02] [6.66666667e-01 3.33333333e-01 2.79459241e-01] [6.66666667e-01 3.33333333e-01 3.87207426e-01] [3.33333333e-01 6.66666667e-01 6.12792574e-01] [3.33333333e-01 6.66666667e-01 7.20540759e-01]] cellpar = Cell([[2.514580611916464, 2.380946733837766e-19, -2.318551684184439e-18], [-1.257290305958232, 2.177690689783478, -6.092366294870946e-18], [-3.990417798746641e-17, -1.4407141319464975e-16, 43.20483670326524]]) forces = [[ 3.95155159e-27 1.42652340e-26 -4.27798504e-09] [-3.95171689e-27 -1.42650431e-26 4.27798504e-09] [ 3.95122098e-27 1.42650908e-26 -4.27798504e-09] [-3.95111077e-27 -1.42652340e-26 4.27798504e-09] [ 3.95146893e-27 1.42651862e-26 -4.27798504e-09] [-3.95157914e-27 -1.42650908e-26 4.27798504e-09] [ 2.91520102e-27 1.05256351e-26 -3.15645006e-09] [-2.91522857e-27 -1.05257782e-26 3.15645006e-09] [ 2.91550407e-27 1.05252056e-26 -3.15645006e-09] [-2.91520102e-27 -1.05256351e-26 3.15645006e-09] [ 2.91520102e-27 1.05256351e-26 -3.15645006e-09] [-2.91528367e-27 -1.05255874e-26 3.15645006e-09] [-2.62027011e-27 -9.46005351e-27 2.83693763e-09] [ 2.62023567e-27 9.46008930e-27 -2.83693763e-09] [-2.62023567e-27 -9.46008930e-27 2.83693763e-09] [ 2.62031833e-27 9.46008930e-27 -2.83693763e-09] [-2.62030455e-27 -9.46001772e-27 2.83693763e-09] [ 2.62023567e-27 9.46013702e-27 -2.83693763e-09] [-3.04183258e-27 -1.09827346e-26 3.29355591e-09] [ 3.04183258e-27 1.09827346e-26 -3.29355591e-09] [-3.04183258e-27 -1.09827346e-26 3.29355591e-09] [ 3.04183258e-27 1.09827346e-26 -3.29355591e-09] [-3.04186013e-27 -1.09826869e-26 3.29355591e-09] [ 3.04182569e-27 1.09827823e-26 -3.29355591e-09] [ 4.04364638e-27 1.45985238e-26 -4.37787639e-09] [-4.04342597e-27 -1.45983330e-26 4.37787639e-09] [ 4.04359128e-27 1.45985238e-26 -4.37787639e-09] [-4.04375658e-27 -1.45983330e-26 4.37787639e-09] [ 4.04372903e-27 1.45983807e-26 -4.37787639e-09] [-4.04368770e-27 -1.45983330e-26 4.37787639e-09] [ 6.80521251e-29 2.46374613e-28 -7.38455593e-11] [-6.79285771e-29 -2.46341806e-28 7.38455593e-11] [ 6.79836787e-29 2.46437244e-28 -7.38455593e-11] [-6.79079141e-29 -2.46377595e-28 7.38455593e-11] [ 6.79836787e-29 2.46437244e-28 -7.38455593e-11] [-6.78321495e-29 -2.46413385e-28 7.38455593e-11] [-3.71580983e-27 -1.34146986e-26 4.02290806e-09] [ 3.71603712e-27 1.34145793e-26 -4.02290806e-09] [-3.71574095e-27 -1.34147464e-26 4.02290806e-09] [ 3.71612666e-27 1.34145555e-26 -4.02290806e-09] [-3.71586493e-27 -1.34147225e-26 4.02290806e-09] [ 3.71608534e-27 1.34145793e-26 -4.02290806e-09]] stress = [ 2.28542239e-11 2.28542239e-11 -3.14387560e-10 -3.37261759e-26 5.64653970e-26 -4.29512823e-27] energy per atom = -7.35815538139478 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0