element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 16:51:20 -104.760614 1.187455 BFGS: 1 16:51:20 -104.876318 1.187795 BFGS: 2 16:51:20 -105.163743 1.175620 BFGS: 3 16:51:20 -105.390685 1.151244 BFGS: 4 16:51:20 -105.570982 1.118853 BFGS: 5 16:51:20 -105.717783 1.081028 BFGS: 6 16:51:20 -105.842792 1.040011 BFGS: 7 16:51:20 -105.955502 0.998632 BFGS: 8 16:51:20 -106.062944 0.959491 BFGS: 9 16:51:20 -106.168679 0.921985 BFGS: 10 16:51:20 -106.274202 0.885559 BFGS: 11 16:51:20 -106.379953 0.849696 BFGS: 12 16:51:20 -106.485844 0.827876 BFGS: 13 16:51:20 -106.591541 0.823947 BFGS: 14 16:51:20 -106.696529 0.810054 BFGS: 15 16:51:20 -106.800195 0.787728 BFGS: 16 16:51:20 -106.901898 0.758243 BFGS: 17 16:51:20 -107.000983 0.722663 BFGS: 18 16:51:20 -107.096817 0.681842 BFGS: 19 16:51:20 -107.188817 0.636467 BFGS: 20 16:51:20 -107.276462 0.587347 BFGS: 21 16:51:20 -107.359335 0.535936 BFGS: 22 16:51:20 -107.437116 0.482685 BFGS: 23 16:51:20 -107.509517 0.427916 BFGS: 24 16:51:20 -107.576267 0.373922 BFGS: 25 16:51:20 -107.637098 0.336615 BFGS: 26 16:51:20 -107.691715 0.317856 BFGS: 27 16:51:20 -107.739793 0.296028 BFGS: 28 16:51:20 -107.780839 0.269246 BFGS: 29 16:51:20 -107.814196 0.236335 BFGS: 30 16:51:20 -107.839101 0.195446 BFGS: 31 16:51:20 -107.854694 0.142631 BFGS: 32 16:51:21 -107.860370 0.099277 BFGS: 33 16:51:21 -107.864620 0.097585 BFGS: 34 16:51:21 -107.873718 0.088894 BFGS: 35 16:51:21 -107.878257 0.090533 BFGS: 36 16:51:21 -107.881113 0.077339 BFGS: 37 16:51:21 -107.883881 0.082685 BFGS: 38 16:51:21 -107.888317 0.078698 BFGS: 39 16:51:21 -107.893087 0.105724 BFGS: 40 16:51:21 -107.896844 0.107908 BFGS: 41 16:51:21 -107.899183 0.081902 BFGS: 42 16:51:21 -107.900896 0.060676 BFGS: 43 16:51:21 -107.902307 0.052913 BFGS: 44 16:51:21 -107.903091 0.041655 BFGS: 45 16:51:21 -107.903447 0.034681 BFGS: 46 16:51:21 -107.903684 0.031700 BFGS: 47 16:51:21 -107.903884 0.031727 BFGS: 48 16:51:21 -107.904031 0.033543 BFGS: 49 16:51:21 -107.904142 0.035154 BFGS: 50 16:51:21 -107.904254 0.035497 BFGS: 51 16:51:21 -107.904389 0.033776 BFGS: 52 16:51:21 -107.904550 0.029537 BFGS: 53 16:51:21 -107.904737 0.023106 BFGS: 54 16:51:21 -107.904958 0.021792 BFGS: 55 16:51:21 -107.905189 0.016527 BFGS: 56 16:51:21 -107.905373 0.017307 BFGS: 57 16:51:21 -107.905493 0.016623 BFGS: 58 16:51:21 -107.905584 0.012829 BFGS: 59 16:51:21 -107.905661 0.009464 BFGS: 60 16:51:21 -107.905704 0.004944 BFGS: 61 16:51:21 -107.905715 0.001618 BFGS: 62 16:51:22 -107.905716 0.001180 BFGS: 63 16:51:22 -107.905717 0.001133 BFGS: 64 16:51:22 -107.905717 0.000698 BFGS: 65 16:51:22 -107.905718 0.000212 BFGS: 66 16:51:22 -107.905718 0.000048 BFGS: 67 16:51:22 -107.905718 0.000009 BFGS: 68 16:51:22 -107.905718 0.000001 BFGS: 69 16:51:22 -107.905718 0.000000 BFGS: 70 16:51:22 -107.905718 0.000000 BFGS: 71 16:51:22 -107.905718 0.000000 Minimization converged after 71 steps. Maximum force component: 2.7764645874318703e-09 eV/Angstrom Maximum stress component: 4.8734845898197475e-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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.03014358e-01 4.03014358e-01 8.88976534e-33] [5.96985642e-01 5.96985642e-01 0.00000000e+00] [9.69856422e-02 9.03014358e-01 5.00000000e-01] [9.03014358e-01 9.69856422e-02 5.00000000e-01] [4.69472901e-01 1.33144670e-01 0.00000000e+00] [5.30527099e-01 8.66855330e-01 1.00402056e-32] [3.66855330e-01 9.69472901e-01 5.00000000e-01] [6.33144670e-01 3.05270990e-02 5.00000000e-01] [3.05270990e-02 6.33144670e-01 5.00000000e-01] [9.69472901e-01 3.66855330e-01 5.00000000e-01] [1.33144670e-01 4.69472901e-01 0.00000000e+00] [8.66855330e-01 5.30527099e-01 1.05840500e-32] [7.50772815e-01 5.53867702e-02 0.00000000e+00] [2.49227185e-01 9.44613230e-01 9.95653718e-33] [4.44613230e-01 2.50772815e-01 5.00000000e-01] [5.55386770e-01 7.49227185e-01 5.00000000e-01] [7.49227185e-01 5.55386770e-01 5.00000000e-01] [2.50772815e-01 4.44613230e-01 5.00000000e-01] [5.53867702e-02 7.50772815e-01 9.53819528e-33] [9.44613230e-01 2.49227185e-01 0.00000000e+00] [1.89401975e-01 1.89401975e-01 2.52181794e-01] [8.10598025e-01 8.10598025e-01 2.52181794e-01] [3.10598025e-01 6.89401975e-01 7.52181794e-01] [6.89401975e-01 3.10598025e-01 7.52181794e-01] [3.10598025e-01 6.89401975e-01 2.47818206e-01] [6.89401975e-01 3.10598025e-01 2.47818206e-01] [1.89401975e-01 1.89401975e-01 7.47818206e-01] [8.10598025e-01 8.10598025e-01 7.47818206e-01]] cellpar = Cell([[8.602806018948032, 3.9423494663880664e-36, 3.141929623389208e-33], [9.653300335949391e-36, 8.602806018948044, -2.1152749441305774e-18], [4.452942182485593e-32, -1.023658141620381e-18, 4.603722344094565]]) forces = [[-1.56349430e-09 -1.56349430e-09 3.84435068e-28] [ 1.56349430e-09 1.56349430e-09 -3.84435068e-28] [ 1.56349430e-09 -1.56349430e-09 3.84435068e-28] [-1.56349430e-09 1.56349430e-09 -3.84435068e-28] [-8.89310325e-10 2.77646459e-09 -6.82682599e-28] [ 8.89310325e-10 -2.77646459e-09 6.82682599e-28] [-2.77646459e-09 -8.89310325e-10 2.18665380e-28] [ 2.77646459e-09 8.89310325e-10 -2.18665380e-28] [ 8.89310325e-10 2.77646459e-09 -6.82682599e-28] [-8.89310325e-10 -2.77646459e-09 6.82682599e-28] [ 2.77646459e-09 -8.89310325e-10 2.18665380e-28] [-2.77646459e-09 8.89310325e-10 -2.18665380e-28] [-9.42309697e-11 3.34989417e-11 -8.23678597e-30] [ 9.42309697e-11 -3.34989417e-11 8.23678597e-30] [-3.34989417e-11 -9.42309697e-11 2.31696970e-29] [ 3.34989417e-11 9.42309697e-11 -2.31696970e-29] [ 9.42309697e-11 3.34989417e-11 -8.23678597e-30] [-9.42309697e-11 -3.34989417e-11 8.23678597e-30] [ 3.34989417e-11 -9.42309697e-11 2.31696970e-29] [-3.34989417e-11 9.42309697e-11 -2.31696970e-29] [ 2.15704840e-10 2.15704840e-10 9.41238092e-10] [-2.15704840e-10 -2.15704840e-10 9.41238092e-10] [-2.15704840e-10 2.15704840e-10 9.41238092e-10] [ 2.15704840e-10 -2.15704840e-10 9.41238092e-10] [-2.15704840e-10 2.15704840e-10 -9.41238092e-10] [ 2.15704840e-10 -2.15704840e-10 -9.41238092e-10] [ 2.15704840e-10 2.15704840e-10 -9.41238092e-10] [-2.15704840e-10 -2.15704840e-10 -9.41238092e-10]] stress = [-1.04370283e-11 -1.04370283e-11 -4.87348459e-11 1.10036488e-27 -2.33416993e-34 -3.64274259e-51] energy per atom = -3.85377562612259 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0