element(s): ['Mn', 'Si'] AFLOW prototype label: A5B3_hP16_193_dg_g Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4469', '0.71841975', '0.76362554', '0.39916986'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0. ] [0.23637446 0. 0.25 ] [0.60083014 0. 0.25 ]] spacegroup = 193 cell = [[7.4469, 0, 0], [-3.72345, 6.4492045794423, 0], [0, 0, 5.35]] ========================================= Step Time Energy fmax BFGS: 0 17:00:57 -107.433997 8.286802 BFGS: 1 17:00:57 -108.907604 8.276664 BFGS: 2 17:00:57 -110.349309 8.291700 BFGS: 3 17:00:58 -111.744157 8.296431 BFGS: 4 17:00:58 -113.086292 8.290237 BFGS: 5 17:00:59 -114.373532 8.272684 BFGS: 6 17:00:59 -115.607601 8.253750 BFGS: 7 17:00:59 -116.790763 8.219608 BFGS: 8 17:00:59 -117.926904 8.168737 BFGS: 9 17:00:59 -119.021309 8.104068 BFGS: 10 17:01:00 -120.075853 8.033838 BFGS: 11 17:01:00 -121.091452 7.944003 BFGS: 12 17:01:00 -122.071444 7.841587 BFGS: 13 17:01:00 -123.018010 7.726929 BFGS: 14 17:01:01 -123.930219 7.600954 BFGS: 15 17:01:01 -124.808917 7.456553 BFGS: 16 17:01:01 -125.654357 7.297118 BFGS: 17 17:01:02 -126.466684 7.134543 BFGS: 18 17:01:02 -127.244942 6.947892 BFGS: 19 17:01:02 -127.988383 6.743234 BFGS: 20 17:01:03 -128.696573 6.517615 BFGS: 21 17:01:03 -129.369229 6.273441 BFGS: 22 17:01:04 -130.005890 6.010859 BFGS: 23 17:01:04 -130.606576 5.726810 BFGS: 24 17:01:05 -131.169387 5.423765 BFGS: 25 17:01:06 -131.693653 5.108594 BFGS: 26 17:01:06 -132.177629 4.771260 BFGS: 27 17:01:06 -132.619883 4.396476 BFGS: 28 17:01:06 -133.019624 3.995856 BFGS: 29 17:01:06 -133.375314 3.568111 BFGS: 30 17:01:06 -133.685303 3.111895 BFGS: 31 17:01:06 -133.947850 2.625809 BFGS: 32 17:01:06 -134.161619 2.114689 BFGS: 33 17:01:06 -134.324413 1.568701 BFGS: 34 17:01:07 -134.434722 0.984599 BFGS: 35 17:01:07 -134.490535 0.368674 BFGS: 36 17:01:07 -134.497926 0.033865 BFGS: 37 17:01:07 -134.498047 0.029405 BFGS: 38 17:01:07 -134.498250 0.015106 BFGS: 39 17:01:07 -134.498261 0.012547 BFGS: 40 17:01:07 -134.498286 0.002308 BFGS: 41 17:01:07 -134.498287 0.001217 BFGS: 42 17:01:08 -134.498287 0.000294 BFGS: 43 17:01:08 -134.498287 0.000066 BFGS: 44 17:01:08 -134.498287 0.000003 BFGS: 45 17:01:09 -134.498287 0.000000 BFGS: 46 17:01:09 -134.498287 0.000000 Minimization converged after 46 steps. Maximum force component: 7.778723666882156e-09 eV/Angstrom Maximum stress component: 1.8641218268063565e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 0.00000000e+00] [3.33333330e-01 6.66666670e-01 5.00000000e-01] [2.38073550e-01 3.33333323e-09 2.50000000e-01] [9.99999997e-01 2.38073556e-01 2.50000000e-01] [7.61926444e-01 7.61926450e-01 2.50000000e-01] [7.61926444e-01 3.33333323e-09 7.50000000e-01] [9.99999997e-01 7.61926450e-01 7.50000000e-01] [2.38073550e-01 2.38073556e-01 7.50000000e-01] [5.92998200e-01 3.33333323e-09 2.50000000e-01] [9.99999997e-01 5.92998207e-01 2.50000000e-01] [4.07001793e-01 4.07001800e-01 2.50000000e-01] [4.07001793e-01 3.33333323e-09 7.50000000e-01] [9.99999997e-01 4.07001800e-01 7.50000000e-01] [5.92998200e-01 5.92998207e-01 7.50000000e-01]] cellpar = Cell([[6.827605412523136, 3.9847980296814354e-17, 7.942641758737096e-37], [-3.413802706261568, 5.912879734261167, -6.1352147375421295e-37], [-2.291650253621376e-37, 1.562752365145772e-36, 4.754672470234297]]) forces = [[-8.97671831e-31 7.77406610e-31 -1.32877514e-67] [-4.20783671e-31 7.28818697e-31 -7.56223602e-68] [ 4.53043752e-30 -1.62769509e-30 -4.68846904e-31] [-4.51641140e-30 3.54691766e-30 5.00103364e-30] [-5.41040868e-09 -3.15787329e-26 -3.90705753e-32] [ 2.70520434e-09 -4.68555136e-09 4.86173659e-46] [ 2.70520434e-09 4.68555136e-09 -1.95352877e-32] [ 5.41040868e-09 3.15764007e-26 1.95352877e-32] [-2.70520434e-09 4.68555136e-09 -4.86173659e-46] [-2.70520434e-09 -4.68555136e-09 1.95352877e-32] [ 7.77872367e-09 4.53993842e-26 1.95352877e-31] [-3.88936183e-09 6.73657230e-09 3.12564602e-31] [-3.88936183e-09 -6.73657230e-09 -4.29776328e-31] [-7.77872367e-09 -4.53991899e-26 -7.81411506e-31] [ 3.88936183e-09 -6.73657230e-09 6.98987964e-46] [ 3.88936183e-09 6.73657230e-09 4.68846904e-31]] stress = [-1.86412183e-10 -1.86412183e-10 1.26561957e-10 1.16914813e-33 5.06255992e-34 6.93049757e-26] energy per atom = -8.406142942537858 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0