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 11:01:06 -104.760614 1.187455 BFGS: 1 11:01:06 -104.876318 1.187795 BFGS: 2 11:01:07 -105.163743 1.175620 BFGS: 3 11:01:07 -105.390685 1.151244 BFGS: 4 11:01:07 -105.570982 1.118853 BFGS: 5 11:01:07 -105.717783 1.081028 BFGS: 6 11:01:07 -105.842792 1.040011 BFGS: 7 11:01:07 -105.955502 0.998632 BFGS: 8 11:01:08 -106.062944 0.959491 BFGS: 9 11:01:08 -106.168679 0.921985 BFGS: 10 11:01:08 -106.274202 0.885559 BFGS: 11 11:01:08 -106.379953 0.849696 BFGS: 12 11:01:08 -106.485844 0.827876 BFGS: 13 11:01:09 -106.591541 0.823947 BFGS: 14 11:01:09 -106.696529 0.810054 BFGS: 15 11:01:09 -106.800195 0.787728 BFGS: 16 11:01:09 -106.901898 0.758243 BFGS: 17 11:01:09 -107.000983 0.722663 BFGS: 18 11:01:10 -107.096817 0.681842 BFGS: 19 11:01:10 -107.188817 0.636467 BFGS: 20 11:01:10 -107.276462 0.587347 BFGS: 21 11:01:10 -107.359335 0.535936 BFGS: 22 11:01:10 -107.437116 0.482685 BFGS: 23 11:01:11 -107.509517 0.427916 BFGS: 24 11:01:11 -107.576267 0.373922 BFGS: 25 11:01:11 -107.637098 0.336615 BFGS: 26 11:01:11 -107.691715 0.317856 BFGS: 27 11:01:11 -107.739793 0.296028 BFGS: 28 11:01:11 -107.780839 0.269246 BFGS: 29 11:01:12 -107.814196 0.236335 BFGS: 30 11:01:12 -107.839101 0.195446 BFGS: 31 11:01:12 -107.854694 0.142631 BFGS: 32 11:01:12 -107.860370 0.099277 BFGS: 33 11:01:12 -107.864620 0.097585 BFGS: 34 11:01:12 -107.873718 0.088894 BFGS: 35 11:01:13 -107.878257 0.090533 BFGS: 36 11:01:13 -107.881113 0.077339 BFGS: 37 11:01:13 -107.883881 0.082685 BFGS: 38 11:01:13 -107.888317 0.078698 BFGS: 39 11:01:13 -107.893087 0.105724 BFGS: 40 11:01:13 -107.896844 0.107908 BFGS: 41 11:01:14 -107.899183 0.081902 BFGS: 42 11:01:14 -107.900896 0.060676 BFGS: 43 11:01:14 -107.902307 0.052913 BFGS: 44 11:01:14 -107.903091 0.041655 BFGS: 45 11:01:14 -107.903447 0.034681 BFGS: 46 11:01:14 -107.903684 0.031700 BFGS: 47 11:01:15 -107.903884 0.031727 BFGS: 48 11:01:15 -107.904031 0.033543 BFGS: 49 11:01:15 -107.904142 0.035154 BFGS: 50 11:01:15 -107.904254 0.035497 BFGS: 51 11:01:15 -107.904389 0.033776 BFGS: 52 11:01:15 -107.904550 0.029537 BFGS: 53 11:01:16 -107.904737 0.023106 BFGS: 54 11:01:16 -107.904958 0.021792 BFGS: 55 11:01:16 -107.905189 0.016527 BFGS: 56 11:01:16 -107.905373 0.017307 BFGS: 57 11:01:16 -107.905493 0.016623 BFGS: 58 11:01:17 -107.905584 0.012829 BFGS: 59 11:01:17 -107.905661 0.009464 BFGS: 60 11:01:17 -107.905704 0.004944 BFGS: 61 11:01:17 -107.905715 0.001618 BFGS: 62 11:01:18 -107.905716 0.001180 BFGS: 63 11:01:18 -107.905717 0.001133 BFGS: 64 11:01:18 -107.905717 0.000698 BFGS: 65 11:01:19 -107.905718 0.000212 BFGS: 66 11:01:19 -107.905718 0.000048 BFGS: 67 11:01:19 -107.905718 0.000009 BFGS: 68 11:01:19 -107.905718 0.000001 BFGS: 69 11:01:19 -107.905718 0.000000 BFGS: 70 11:01:20 -107.905718 0.000000 BFGS: 71 11:01:20 -107.905718 0.000000 Minimization converged after 71 steps. Maximum force component: 2.7764562707281144e-09 eV/Angstrom Maximum stress component: 4.8734848749405404e-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 7.53015417e-34] [5.96985642e-01 5.96985642e-01 1.67336759e-34] [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 5.52211306e-33] [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 3.01206167e-33] [7.50772815e-01 5.53867702e-02 0.00000000e+00] [2.49227185e-01 9.44613230e-01 5.52211306e-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 6.69347037e-34] [9.44613230e-01 2.49227185e-01 7.53015417e-34] [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([[8.602806018948034, -9.213768960492819e-37, -2.339476341094985e-32], [2.4147537714027976e-36, 8.602806018948048, -6.7669092526414625e-18], [-3.291201646909284e-32, -3.499362908671501e-18, 4.603722344094564]]) forces = [[-1.56349343e-09 -1.56349343e-09 1.22989014e-27] [ 1.56349343e-09 1.56349343e-09 -1.22983340e-27] [ 1.56349343e-09 -1.56349343e-09 1.22983340e-27] [-1.56349343e-09 1.56349343e-09 -1.22974828e-27] [-8.89309620e-10 2.77645627e-09 -2.18394180e-27] [ 8.89309620e-10 -2.77645627e-09 2.18394180e-27] [-2.77645627e-09 -8.89309620e-10 6.99524956e-28] [ 2.77645627e-09 8.89309620e-10 -6.99524956e-28] [ 8.89309620e-10 2.77645627e-09 -2.18394180e-27] [-8.89309620e-10 -2.77645627e-09 2.18394180e-27] [ 2.77645627e-09 -8.89309620e-10 6.99524956e-28] [-2.77645627e-09 8.89309620e-10 -6.99524956e-28] [-9.42309129e-11 3.34877148e-11 -2.63412108e-29] [ 9.42309129e-11 -3.34877148e-11 2.63412108e-29] [-3.34877148e-11 -9.42309129e-11 7.41214012e-29] [ 3.34877148e-11 9.42309129e-11 -7.41214012e-29] [ 9.42309129e-11 3.34877148e-11 -2.63412108e-29] [-9.42309129e-11 -3.34877148e-11 2.63412108e-29] [ 3.34877148e-11 -9.42309129e-11 7.41214012e-29] [-3.34877148e-11 9.42309129e-11 -7.41214012e-29] [ 2.15699463e-10 2.15699463e-10 9.41239807e-10] [-2.15699463e-10 -2.15699463e-10 9.41239807e-10] [-2.15699463e-10 2.15699463e-10 9.41239807e-10] [ 2.15699463e-10 -2.15699463e-10 9.41239807e-10] [-2.15699463e-10 2.15699463e-10 -9.41239807e-10] [ 2.15699463e-10 -2.15699463e-10 -9.41239807e-10] [ 2.15699463e-10 2.15699463e-10 -9.41239807e-10] [-2.15699463e-10 -2.15699463e-10 -9.41239807e-10]] stress = [-1.04365497e-11 -1.04365497e-11 -4.87348487e-11 -2.99950704e-27 7.78056643e-35 9.85241153e-51] energy per atom = -3.853775626122594 ===============================================