element(s): ['Fe', 'O'] AFLOW prototype label: A4B5_oC36_63_acf_c2f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9434', '3.3378746', '4.2834137', '0.50956762', '0.16601949', '0.73534895', '0.88700748', '0.643697', '0.45518827', '0.90462302', '0.35778378'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.50956762 0.25 ] [0. 0.73534895 0.88700748] [0. 0.16601949 0.25 ] [0. 0.643697 0.45518827] [0. 0.90462302 0.35778378]] spacegroup = 63 cell = [[2.9434, 0, 0], [0, 9.8247, 0], [0, 0, 12.6078]] ========================================= Step Time Energy fmax BFGS: 0 18:24:22 -170.852123 0.6917 BFGS: 1 18:24:22 -170.938732 0.6200 BFGS: 2 18:24:22 -171.238489 0.2780 BFGS: 3 18:24:22 -171.307741 0.2381 BFGS: 4 18:24:22 -171.312111 0.2347 BFGS: 5 18:24:22 -171.352766 0.2057 BFGS: 6 18:24:22 -171.369449 0.1964 BFGS: 7 18:24:22 -171.377848 0.1966 BFGS: 8 18:24:22 -171.386659 0.2028 BFGS: 9 18:24:22 -171.400801 0.2116 BFGS: 10 18:24:22 -171.417159 0.2172 BFGS: 11 18:24:22 -171.434562 0.2194 BFGS: 12 18:24:22 -171.451931 0.2194 BFGS: 13 18:24:22 -171.468041 0.2179 BFGS: 14 18:24:22 -171.482292 0.2159 BFGS: 15 18:24:22 -171.494950 0.2140 BFGS: 16 18:24:22 -171.506750 0.2126 BFGS: 17 18:24:22 -171.518380 0.2118 BFGS: 18 18:24:22 -171.530262 0.2116 BFGS: 19 18:24:22 -171.542582 0.2120 BFGS: 20 18:24:22 -171.555388 0.2128 BFGS: 21 18:24:22 -171.568660 0.2140 BFGS: 22 18:24:22 -171.582345 0.2155 BFGS: 23 18:24:22 -171.596382 0.2171 BFGS: 24 18:24:22 -171.610717 0.2190 BFGS: 25 18:24:22 -171.625306 0.2210 BFGS: 26 18:24:22 -171.640124 0.2230 BFGS: 27 18:24:22 -171.655172 0.2252 BFGS: 28 18:24:22 -171.670474 0.2275 BFGS: 29 18:24:22 -171.686087 0.2324 BFGS: 30 18:24:22 -171.702096 0.2494 BFGS: 31 18:24:22 -171.718611 0.2635 BFGS: 32 18:24:22 -171.735878 0.2737 BFGS: 33 18:24:22 -171.753600 0.2779 BFGS: 34 18:24:22 -171.772083 0.2734 BFGS: 35 18:24:22 -171.791011 0.2575 BFGS: 36 18:24:22 -171.809887 0.2341 BFGS: 37 18:24:22 -171.838266 0.2480 BFGS: 38 18:24:22 -171.849052 0.2124 BFGS: 39 18:24:22 -171.870282 0.2216 BFGS: 40 18:24:22 -171.886913 0.2086 BFGS: 41 18:24:22 -171.902519 0.2219 BFGS: 42 18:24:22 -171.910690 0.2101 BFGS: 43 18:24:22 -171.918468 0.1927 BFGS: 44 18:24:22 -171.929786 0.1761 BFGS: 45 18:24:22 -171.941408 0.1667 BFGS: 46 18:24:22 -171.952402 0.1610 BFGS: 47 18:24:22 -171.965460 0.1484 BFGS: 48 18:24:22 -171.977591 0.1307 BFGS: 49 18:24:22 -171.988183 0.1478 BFGS: 50 18:24:22 -171.997815 0.1540 BFGS: 51 18:24:23 -172.006469 0.1549 BFGS: 52 18:24:23 -172.014407 0.1460 BFGS: 53 18:24:23 -172.021581 0.1324 BFGS: 54 18:24:23 -172.028008 0.1317 BFGS: 55 18:24:23 -172.033582 0.1347 BFGS: 56 18:24:23 -172.038223 0.1366 BFGS: 57 18:24:23 -172.041809 0.1369 BFGS: 58 18:24:23 -172.044263 0.1343 BFGS: 59 18:24:23 -172.045544 0.1303 BFGS: 60 18:24:23 -172.048586 0.1172 BFGS: 61 18:24:23 -172.051358 0.1046 BFGS: 62 18:24:23 -172.056184 0.0848 BFGS: 63 18:24:23 -172.062323 0.0911 BFGS: 64 18:24:23 -172.067660 0.0820 BFGS: 65 18:24:23 -172.071829 0.0707 BFGS: 66 18:24:23 -172.074370 0.0617 BFGS: 67 18:24:23 -172.075655 0.0416 BFGS: 68 18:24:23 -172.076824 0.0207 BFGS: 69 18:24:23 -172.077249 0.0171 BFGS: 70 18:24:23 -172.077350 0.0161 BFGS: 71 18:24:23 -172.077371 0.0163 BFGS: 72 18:24:23 -172.077393 0.0163 BFGS: 73 18:24:23 -172.077434 0.0161 BFGS: 74 18:24:23 -172.077494 0.0153 BFGS: 75 18:24:23 -172.077564 0.0143 BFGS: 76 18:24:23 -172.077634 0.0146 BFGS: 77 18:24:23 -172.077710 0.0145 BFGS: 78 18:24:23 -172.077821 0.0155 BFGS: 79 18:24:23 -172.078012 0.0165 BFGS: 80 18:24:23 -172.078328 0.0161 BFGS: 81 18:24:23 -172.078739 0.0173 BFGS: 82 18:24:23 -172.079063 0.0107 BFGS: 83 18:24:23 -172.079188 0.0044 BFGS: 84 18:24:23 -172.079210 0.0012 BFGS: 85 18:24:23 -172.079212 0.0009 BFGS: 86 18:24:23 -172.079212 0.0003 BFGS: 87 18:24:23 -172.079212 0.0000 BFGS: 88 18:24:23 -172.079212 0.0000 BFGS: 89 18:24:23 -172.079212 0.0000 BFGS: 90 18:24:23 -172.079212 0.0000 BFGS: 91 18:24:23 -172.079212 0.0000 BFGS: 92 18:24:23 -172.079212 0.0000 Minimization converged after 92 steps. Maximum force component: 5.989284514195705e-09 eV/Angstrom Maximum stress component: 7.69565188921024e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.39811654e-35 5.28827210e-01 2.50000000e-01] [0.00000000e+00 4.71172790e-01 7.50000000e-01] [5.00000000e-01 2.88272099e-02 2.50000000e-01] [5.00000000e-01 9.71172790e-01 7.50000000e-01] [0.00000000e+00 7.28642583e-01 8.90349723e-01] [0.00000000e+00 2.71357417e-01 3.90349723e-01] [7.70207087e-36 7.28642583e-01 6.09650277e-01] [1.27332211e-35 2.71357417e-01 1.09650277e-01] [5.00000000e-01 2.28642583e-01 8.90349723e-01] [5.00000000e-01 7.71357417e-01 3.90349723e-01] [5.00000000e-01 2.28642583e-01 6.09650277e-01] [5.00000000e-01 7.71357417e-01 1.09650277e-01] [4.32872674e-36 1.61361992e-01 2.50000000e-01] [0.00000000e+00 8.38638008e-01 7.50000000e-01] [5.00000000e-01 6.61361992e-01 2.50000000e-01] [5.00000000e-01 3.38638008e-01 7.50000000e-01] [0.00000000e+00 6.25980807e-01 4.33119966e-01] [0.00000000e+00 3.74019193e-01 9.33119966e-01] [0.00000000e+00 6.25980807e-01 6.68800342e-02] [0.00000000e+00 3.74019193e-01 5.66880034e-01] [5.00000000e-01 1.25980807e-01 4.33119966e-01] [5.00000000e-01 8.74019193e-01 9.33119966e-01] [5.00000000e-01 1.25980807e-01 6.68800342e-02] [5.00000000e-01 8.74019193e-01 5.66880034e-01] [1.24492342e-36 9.05337967e-01 3.48584774e-01] [2.17052836e-36 9.46620333e-02 8.48584774e-01] [0.00000000e+00 9.05337967e-01 1.51415226e-01] [1.17693592e-36 9.46620333e-02 6.51415226e-01] [5.00000000e-01 4.05337967e-01 3.48584774e-01] [5.00000000e-01 5.94662033e-01 8.48584774e-01] [5.00000000e-01 4.05337967e-01 1.51415226e-01] [5.00000000e-01 5.94662033e-01 6.51415226e-01]] cellpar = Cell([[3.035996469805535, 2.349298707451983e-37, 0.0], [5.099230301796957e-36, 10.070283057123678, 0.0], [0.0, 0.0, 11.630484571125407]]) 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] [-4.67769321e-33 1.29062516e-09 0.00000000e+00] [-6.53526312e-46 -1.29062516e-09 0.00000000e+00] [-2.33884660e-33 1.29062516e-09 0.00000000e+00] [-6.53526312e-46 -1.29062516e-09 -5.37587964e-32] [-2.54169085e-46 -5.01949213e-10 -5.98928451e-09] [ 3.27438525e-32 5.01949213e-10 -5.98928451e-09] [-2.54169085e-46 -5.01949213e-10 5.98928451e-09] [ 2.54169085e-46 5.01949213e-10 5.98928451e-09] [-9.35538642e-33 -5.01949213e-10 -5.98928451e-09] [-3.74215457e-32 5.01949213e-10 -5.98928451e-09] [-9.35538642e-33 -5.01949213e-10 5.98928451e-09] [-1.87107728e-32 5.01949213e-10 5.98928451e-09] [-1.87107728e-32 5.58998764e-10 0.00000000e+00] [ 2.80661593e-32 -5.58998764e-10 -1.79195988e-31] [-1.63719262e-32 5.58998764e-10 0.00000000e+00] [ 2.57273127e-32 -5.58998764e-10 1.61276389e-31] [ 1.87107728e-32 -5.50128267e-10 1.34406132e-09] [ 4.20992389e-32 5.50128267e-10 1.34406132e-09] [-3.74215457e-32 -5.50128267e-10 -1.34406132e-09] [-5.61323185e-32 5.50128267e-10 -1.34406132e-09] [ 1.87107728e-32 -5.50128267e-10 1.34406132e-09] [ 3.74215457e-32 5.50128267e-10 1.34406132e-09] [-3.74215457e-32 -5.50128267e-10 -1.34406132e-09] [-5.61323185e-32 5.50128267e-10 -1.34406132e-09] [ 4.67769321e-33 -1.27915666e-09 -2.69231719e-09] [-9.35538642e-33 1.27915666e-09 -2.69231719e-09] [ 9.35538642e-33 -1.27915666e-09 2.69231719e-09] [-4.67769321e-33 1.27915666e-09 2.69231719e-09] [-6.47719071e-46 -1.27915666e-09 -2.69231719e-09] [ 6.47719071e-46 1.27915666e-09 -2.69231719e-09] [ 5.84711651e-34 -1.27915666e-09 2.69231719e-09] [-4.67769321e-33 1.27915666e-09 2.69231719e-09]] stress = [ 2.25588459e-11 4.84425184e-11 7.69565189e-11 0.00000000e+00 0.00000000e+00 -8.06320154e-34] energy per atom = -4.7799781036005875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0