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_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_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 16:52:15 -104.760614 1.187455 BFGS: 1 16:52:15 -104.876318 1.187794 BFGS: 2 16:52:15 -105.163743 1.175620 BFGS: 3 16:52:15 -105.390685 1.151245 BFGS: 4 16:52:15 -105.570982 1.118852 BFGS: 5 16:52:15 -105.717784 1.081028 BFGS: 6 16:52:15 -105.842792 1.040010 BFGS: 7 16:52:15 -105.955502 0.998632 BFGS: 8 16:52:15 -106.062944 0.959491 BFGS: 9 16:52:15 -106.168679 0.921985 BFGS: 10 16:52:15 -106.274202 0.885560 BFGS: 11 16:52:15 -106.379953 0.849697 BFGS: 12 16:52:15 -106.485844 0.827878 BFGS: 13 16:52:15 -106.591541 0.823947 BFGS: 14 16:52:15 -106.696529 0.810056 BFGS: 15 16:52:15 -106.800195 0.787731 BFGS: 16 16:52:15 -106.901898 0.758244 BFGS: 17 16:52:15 -107.000983 0.722665 BFGS: 18 16:52:16 -107.096817 0.681845 BFGS: 19 16:52:16 -107.188817 0.636471 BFGS: 20 16:52:16 -107.276463 0.587349 BFGS: 21 16:52:16 -107.359335 0.535937 BFGS: 22 16:52:16 -107.437116 0.482686 BFGS: 23 16:52:16 -107.509517 0.427919 BFGS: 24 16:52:16 -107.576267 0.373922 BFGS: 25 16:52:16 -107.637098 0.336615 BFGS: 26 16:52:16 -107.691716 0.317856 BFGS: 27 16:52:16 -107.739793 0.296028 BFGS: 28 16:52:16 -107.780839 0.269247 BFGS: 29 16:52:16 -107.814196 0.236336 BFGS: 30 16:52:16 -107.839101 0.195444 BFGS: 31 16:52:16 -107.854694 0.142632 BFGS: 32 16:52:16 -107.860370 0.099277 BFGS: 33 16:52:16 -107.864620 0.097585 BFGS: 34 16:52:16 -107.873718 0.088895 BFGS: 35 16:52:16 -107.878257 0.090533 BFGS: 36 16:52:16 -107.881113 0.077338 BFGS: 37 16:52:16 -107.883881 0.082687 BFGS: 38 16:52:16 -107.888317 0.078697 BFGS: 39 16:52:16 -107.893087 0.105726 BFGS: 40 16:52:16 -107.896844 0.107906 BFGS: 41 16:52:16 -107.899184 0.081901 BFGS: 42 16:52:16 -107.900896 0.060672 BFGS: 43 16:52:16 -107.902307 0.052910 BFGS: 44 16:52:16 -107.903092 0.041654 BFGS: 45 16:52:16 -107.903447 0.034680 BFGS: 46 16:52:16 -107.903684 0.031703 BFGS: 47 16:52:16 -107.903884 0.031728 BFGS: 48 16:52:16 -107.904031 0.033543 BFGS: 49 16:52:16 -107.904142 0.035153 BFGS: 50 16:52:16 -107.904254 0.035498 BFGS: 51 16:52:16 -107.904389 0.033776 BFGS: 52 16:52:16 -107.904550 0.029538 BFGS: 53 16:52:16 -107.904738 0.023105 BFGS: 54 16:52:16 -107.904958 0.021795 BFGS: 55 16:52:16 -107.905189 0.016521 BFGS: 56 16:52:16 -107.905373 0.017308 BFGS: 57 16:52:16 -107.905493 0.016625 BFGS: 58 16:52:16 -107.905584 0.012826 BFGS: 59 16:52:16 -107.905661 0.009468 BFGS: 60 16:52:16 -107.905704 0.004943 BFGS: 61 16:52:16 -107.905715 0.001619 BFGS: 62 16:52:16 -107.905716 0.001180 BFGS: 63 16:52:16 -107.905717 0.001133 BFGS: 64 16:52:16 -107.905717 0.000698 BFGS: 65 16:52:16 -107.905718 0.000212 BFGS: 66 16:52:16 -107.905718 0.000048 BFGS: 67 16:52:16 -107.905718 0.000009 BFGS: 68 16:52:16 -107.905718 0.000001 BFGS: 69 16:52:16 -107.905718 0.000000 BFGS: 70 16:52:16 -107.905718 0.000000 BFGS: 71 16:52:16 -107.905718 0.000000 Minimization converged after 71 steps. Maximum force component: 2.7532315464331725e-09 eV/Angstrom Maximum stress component: 4.5355658625771465e-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 = [[4.03014366e-01 4.03014366e-01 2.00804100e-33] [5.96985634e-01 5.96985634e-01 0.00000000e+00] [9.69856345e-02 9.03014366e-01 5.00000000e-01] [9.03014366e-01 9.69856345e-02 5.00000000e-01] [4.69472860e-01 1.33144662e-01 1.17135725e-33] [5.30527140e-01 8.66855338e-01 0.00000000e+00] [3.66855338e-01 9.69472860e-01 5.00000000e-01] [6.33144662e-01 3.05271400e-02 5.00000000e-01] [3.05271400e-02 6.33144662e-01 5.00000000e-01] [9.69472860e-01 3.66855338e-01 5.00000000e-01] [1.33144662e-01 4.69472860e-01 7.69749050e-33] [8.66855338e-01 5.30527140e-01 0.00000000e+00] [7.50772806e-01 5.53867896e-02 0.00000000e+00] [2.49227194e-01 9.44613210e-01 0.00000000e+00] [4.44613210e-01 2.50772806e-01 5.00000000e-01] [5.55386790e-01 7.49227194e-01 5.00000000e-01] [7.49227194e-01 5.55386790e-01 5.00000000e-01] [2.50772806e-01 4.44613210e-01 5.00000000e-01] [5.53867896e-02 7.50772806e-01 0.00000000e+00] [9.44613210e-01 2.49227194e-01 6.02412300e-33] [1.89401943e-01 1.89401943e-01 2.52181801e-01] [8.10598057e-01 8.10598057e-01 2.52181801e-01] [3.10598057e-01 6.89401943e-01 7.52181801e-01] [6.89401943e-01 3.10598057e-01 7.52181801e-01] [3.10598057e-01 6.89401943e-01 2.47818199e-01] [6.89401943e-01 3.10598057e-01 2.47818199e-01] [1.89401943e-01 1.89401943e-01 7.47818199e-01] [8.10598057e-01 8.10598057e-01 7.47818199e-01]] cellpar = Cell([[8.602806157393701, 7.694787324315748e-36, 4.871166088617179e-33], [7.914768465050214e-36, 8.602806157393703, 2.037042476833446e-17], [1.0043257343496658e-31, 1.0524741171234394e-17, 4.603722601140517]]) forces = [[-1.51194456e-09 -1.51194456e-09 -3.58007704e-27] [ 1.51194456e-09 1.51194456e-09 3.58010541e-27] [ 1.51194456e-09 -1.51194456e-09 -3.58011960e-27] [-1.51194456e-09 1.51194456e-09 3.58009123e-27] [-8.80014247e-10 2.75323155e-09 6.51932579e-27] [ 8.80014247e-10 -2.75323155e-09 -6.51932579e-27] [-2.75323155e-09 -8.80014247e-10 -2.08376938e-27] [ 2.75323155e-09 8.80014247e-10 2.08376938e-27] [ 8.80014247e-10 2.75323155e-09 6.51932579e-27] [-8.80014247e-10 -2.75323155e-09 -6.51932579e-27] [ 2.75323155e-09 -8.80014247e-10 -2.08376938e-27] [-2.75323155e-09 8.80014247e-10 2.08376938e-27] [-4.56435813e-11 1.42539848e-11 3.36382552e-29] [ 4.56435813e-11 -1.42539848e-11 -3.36382552e-29] [-1.42539848e-11 -4.56435813e-11 -1.08078588e-28] [ 1.42539848e-11 4.56435813e-11 1.08106960e-28] [ 4.56435813e-11 1.42539848e-11 3.36950004e-29] [-4.56435813e-11 -1.42539848e-11 -3.36950004e-29] [ 1.42539848e-11 -4.56435813e-11 -1.08078588e-28] [-1.42539848e-11 4.56435813e-11 1.08078588e-28] [ 1.95692068e-10 1.95692068e-10 9.68873335e-10] [-1.95692068e-10 -1.95692068e-10 9.68873335e-10] [-1.95692068e-10 1.95692068e-10 9.68873335e-10] [ 1.95692068e-10 -1.95692068e-10 9.68873335e-10] [-1.95692068e-10 1.95692068e-10 -9.68873335e-10] [ 1.95692068e-10 -1.95692068e-10 -9.68873335e-10] [ 1.95692068e-10 1.95692068e-10 -9.68873335e-10] [-1.95692068e-10 -1.95692068e-10 -9.68873335e-10]] stress = [-8.58527178e-12 -8.58527178e-12 -4.53556586e-11 3.53914013e-28 1.94514146e-35 -1.51781022e-52] energy per atom = -3.853775626080371 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0