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 16:35:04 -170.852123 0.691657 BFGS: 1 16:35:04 -170.938732 0.619971 BFGS: 2 16:35:04 -171.238489 0.278035 BFGS: 3 16:35:04 -171.307741 0.238134 BFGS: 4 16:35:04 -171.312111 0.234742 BFGS: 5 16:35:04 -171.352766 0.205740 BFGS: 6 16:35:05 -171.369449 0.196427 BFGS: 7 16:35:05 -171.377848 0.196646 BFGS: 8 16:35:05 -171.386659 0.202834 BFGS: 9 16:35:05 -171.400801 0.211594 BFGS: 10 16:35:05 -171.417159 0.217156 BFGS: 11 16:35:05 -171.434562 0.219449 BFGS: 12 16:35:06 -171.451931 0.219409 BFGS: 13 16:35:06 -171.468041 0.217940 BFGS: 14 16:35:06 -171.482292 0.215899 BFGS: 15 16:35:06 -171.494950 0.213968 BFGS: 16 16:35:06 -171.506750 0.212551 BFGS: 17 16:35:06 -171.518380 0.211780 BFGS: 18 16:35:07 -171.530262 0.211629 BFGS: 19 16:35:07 -171.542582 0.212011 BFGS: 20 16:35:07 -171.555388 0.212829 BFGS: 21 16:35:07 -171.568660 0.213999 BFGS: 22 16:35:07 -171.582345 0.215450 BFGS: 23 16:35:07 -171.596382 0.217122 BFGS: 24 16:35:08 -171.610717 0.218969 BFGS: 25 16:35:08 -171.625306 0.220952 BFGS: 26 16:35:08 -171.640124 0.223043 BFGS: 27 16:35:08 -171.655172 0.225225 BFGS: 28 16:35:08 -171.670474 0.227485 BFGS: 29 16:35:08 -171.686087 0.232377 BFGS: 30 16:35:09 -171.702096 0.249356 BFGS: 31 16:35:09 -171.718611 0.263540 BFGS: 32 16:35:09 -171.735878 0.273737 BFGS: 33 16:35:09 -171.753600 0.277868 BFGS: 34 16:35:09 -171.772083 0.273427 BFGS: 35 16:35:09 -171.791011 0.257524 BFGS: 36 16:35:09 -171.809887 0.234132 BFGS: 37 16:35:10 -171.838266 0.247967 BFGS: 38 16:35:10 -171.849052 0.212419 BFGS: 39 16:35:10 -171.870282 0.221557 BFGS: 40 16:35:10 -171.886913 0.208560 BFGS: 41 16:35:10 -171.902519 0.221950 BFGS: 42 16:35:10 -171.910690 0.210133 BFGS: 43 16:35:11 -171.918468 0.192736 BFGS: 44 16:35:11 -171.929786 0.176094 BFGS: 45 16:35:11 -171.941408 0.166656 BFGS: 46 16:35:11 -171.952402 0.160964 BFGS: 47 16:35:11 -171.965460 0.148355 BFGS: 48 16:35:11 -171.977591 0.130658 BFGS: 49 16:35:11 -171.988183 0.147779 BFGS: 50 16:35:12 -171.997815 0.153971 BFGS: 51 16:35:12 -172.006469 0.154907 BFGS: 52 16:35:12 -172.014407 0.146030 BFGS: 53 16:35:12 -172.021581 0.132418 BFGS: 54 16:35:12 -172.028008 0.131747 BFGS: 55 16:35:12 -172.033582 0.134736 BFGS: 56 16:35:13 -172.038223 0.136615 BFGS: 57 16:35:13 -172.041809 0.136919 BFGS: 58 16:35:13 -172.044263 0.134327 BFGS: 59 16:35:13 -172.045544 0.130321 BFGS: 60 16:35:13 -172.048586 0.117185 BFGS: 61 16:35:13 -172.051358 0.104595 BFGS: 62 16:35:13 -172.056184 0.084803 BFGS: 63 16:35:14 -172.062323 0.091145 BFGS: 64 16:35:14 -172.067660 0.081981 BFGS: 65 16:35:14 -172.071829 0.070677 BFGS: 66 16:35:14 -172.074370 0.061721 BFGS: 67 16:35:14 -172.075655 0.041616 BFGS: 68 16:35:14 -172.076824 0.020745 BFGS: 69 16:35:14 -172.077249 0.017059 BFGS: 70 16:35:15 -172.077350 0.016093 BFGS: 71 16:35:15 -172.077371 0.016321 BFGS: 72 16:35:15 -172.077393 0.016330 BFGS: 73 16:35:15 -172.077434 0.016054 BFGS: 74 16:35:15 -172.077494 0.015306 BFGS: 75 16:35:15 -172.077564 0.014307 BFGS: 76 16:35:16 -172.077634 0.014640 BFGS: 77 16:35:16 -172.077710 0.014523 BFGS: 78 16:35:16 -172.077821 0.015546 BFGS: 79 16:35:16 -172.078012 0.016543 BFGS: 80 16:35:16 -172.078328 0.016085 BFGS: 81 16:35:16 -172.078739 0.017278 BFGS: 82 16:35:16 -172.079063 0.010748 BFGS: 83 16:35:17 -172.079188 0.004353 BFGS: 84 16:35:17 -172.079210 0.001208 BFGS: 85 16:35:17 -172.079212 0.000888 BFGS: 86 16:35:17 -172.079212 0.000288 BFGS: 87 16:35:17 -172.079212 0.000043 BFGS: 88 16:35:17 -172.079212 0.000003 BFGS: 89 16:35:17 -172.079212 0.000001 BFGS: 90 16:35:18 -172.079212 0.000000 BFGS: 91 16:35:18 -172.079212 0.000000 BFGS: 92 16:35:18 -172.079212 0.000000 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