element(s): ['Al', 'Mn'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5024'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.5024, 0, 0], [0, 6.5024, 0], [0, 0, 6.5024]] ========================================= Step Time Energy fmax BFGS: 0 13:53:08 -85.122970 11.3605 BFGS: 1 13:53:08 -86.820895 11.2772 BFGS: 2 13:53:08 -88.505730 11.1859 BFGS: 3 13:53:08 -90.176245 11.0862 BFGS: 4 13:53:08 -91.831158 10.9778 BFGS: 5 13:53:08 -93.469147 10.8606 BFGS: 6 13:53:08 -95.088906 10.7348 BFGS: 7 13:53:08 -96.689193 10.6011 BFGS: 8 13:53:08 -98.268849 10.4598 BFGS: 9 13:53:08 -99.826805 10.3118 BFGS: 10 13:53:08 -101.362078 10.1575 BFGS: 11 13:53:08 -102.873760 9.9973 BFGS: 12 13:53:08 -104.360993 9.8315 BFGS: 13 13:53:08 -105.822937 9.6601 BFGS: 14 13:53:08 -107.258762 9.4833 BFGS: 15 13:53:08 -108.667629 9.3006 BFGS: 16 13:53:08 -110.048638 9.1117 BFGS: 17 13:53:08 -111.400763 8.9153 BFGS: 18 13:53:08 -112.722801 8.7103 BFGS: 19 13:53:08 -114.013344 8.4951 BFGS: 20 13:53:08 -115.270767 8.2685 BFGS: 21 13:53:08 -116.493241 8.0290 BFGS: 22 13:53:08 -117.678768 7.7757 BFGS: 23 13:53:08 -118.825208 7.5077 BFGS: 24 13:53:08 -119.930318 7.2245 BFGS: 25 13:53:08 -120.991776 6.9256 BFGS: 26 13:53:08 -122.007202 6.6107 BFGS: 27 13:53:09 -122.974187 6.2797 BFGS: 28 13:53:09 -123.890334 5.9330 BFGS: 29 13:53:09 -124.753325 5.5712 BFGS: 30 13:53:09 -125.560994 5.1956 BFGS: 31 13:53:09 -126.311407 4.8081 BFGS: 32 13:53:09 -127.002936 4.4109 BFGS: 33 13:53:09 -127.634299 4.0063 BFGS: 34 13:53:09 -128.204574 3.5967 BFGS: 35 13:53:09 -128.713182 3.1844 BFGS: 36 13:53:09 -129.159847 2.7711 BFGS: 37 13:53:09 -129.544529 2.3582 BFGS: 38 13:53:09 -129.867368 1.9466 BFGS: 39 13:53:09 -130.128612 1.5370 BFGS: 40 13:53:09 -130.328560 1.1293 BFGS: 41 13:53:09 -130.467511 0.7236 BFGS: 42 13:53:09 -130.545717 0.3193 BFGS: 43 13:53:09 -130.564669 0.0006 BFGS: 44 13:53:09 -130.564669 0.0000 BFGS: 45 13:53:09 -130.564669 0.0000 BFGS: 46 13:53:09 -130.564669 0.0000 Minimization converged after 46 steps. Maximum force component: 1.562187907761017e-31 eV/Angstrom Maximum stress component: 1.82269237745466e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.19668056e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.85881531e-49 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.53858929e-34 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.632877337436544, 1.1144962276446135e-32, -4.578138650543533e-34], [1.0396305468787882e-32, 5.632877337436544, -1.3126202456764854e-18], [5.197216888890802e-34, -1.3126202456764858e-18, 5.632877337436544]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.50911628e-32 1.56218791e-31 1.12824682e-31] [ 3.18223463e-32 2.89294057e-33 -1.15717623e-32] [-6.65376331e-32 7.66629251e-32 1.52602615e-31] [ 1.15717623e-32 1.73576434e-32 -1.53145041e-31] [ 4.13148075e-32 1.22949974e-31 5.85820465e-32] [ 3.03758760e-32 -8.96811577e-32 -8.24488062e-32] [ 2.60364651e-32 -1.38861147e-31 -8.67882171e-32] [ 3.76082274e-32 6.07517520e-32 2.45899948e-32]] stress = [ 1.82269238e-15 1.82269238e-15 1.82269238e-15 1.16778016e-34 -2.10422406e-34 3.17663790e-52] energy per atom = -8.160291841893818 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0