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: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 ==== 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 17:40:33 -113.337644 1.5717 BFGS: 1 17:40:33 -113.450089 1.5546 BFGS: 2 17:40:33 -113.686599 1.5139 BFGS: 3 17:40:33 -113.907438 1.4713 BFGS: 4 17:40:33 -114.114727 1.4278 BFGS: 5 17:40:33 -114.310291 1.3835 BFGS: 6 17:40:33 -114.495680 1.3387 BFGS: 7 17:40:33 -114.672197 1.2934 BFGS: 8 17:40:33 -114.840921 1.2477 BFGS: 9 17:40:34 -115.002729 1.2018 BFGS: 10 17:40:34 -115.158316 1.1556 BFGS: 11 17:40:34 -115.308219 1.1092 BFGS: 12 17:40:34 -115.452836 1.0625 BFGS: 13 17:40:34 -115.592443 1.0157 BFGS: 14 17:40:34 -115.727215 0.9685 BFGS: 15 17:40:34 -115.857236 0.9211 BFGS: 16 17:40:34 -115.982667 0.8792 BFGS: 17 17:40:34 -116.104569 0.8431 BFGS: 18 17:40:34 -116.223144 0.8052 BFGS: 19 17:40:34 -116.338157 0.7648 BFGS: 20 17:40:34 -116.449113 0.7215 BFGS: 21 17:40:34 -116.555360 0.6752 BFGS: 22 17:40:34 -116.656213 0.6268 BFGS: 23 17:40:34 -116.751163 0.5766 BFGS: 24 17:40:34 -116.839607 0.5243 BFGS: 25 17:40:34 -116.920966 0.4703 BFGS: 26 17:40:34 -116.994759 0.4150 BFGS: 27 17:40:34 -117.060560 0.3703 BFGS: 28 17:40:34 -117.117899 0.3356 BFGS: 29 17:40:34 -117.166301 0.2954 BFGS: 30 17:40:34 -117.205276 0.2492 BFGS: 31 17:40:34 -117.234294 0.1961 BFGS: 32 17:40:34 -117.252761 0.1339 BFGS: 33 17:40:34 -117.260042 0.1508 BFGS: 34 17:40:34 -117.261199 0.1525 BFGS: 35 17:40:34 -117.264617 0.1369 BFGS: 36 17:40:34 -117.265638 0.1190 BFGS: 37 17:40:34 -117.266527 0.0990 BFGS: 38 17:40:34 -117.267625 0.0793 BFGS: 39 17:40:34 -117.269791 0.0770 BFGS: 40 17:40:34 -117.272521 0.0724 BFGS: 41 17:40:34 -117.274932 0.0841 BFGS: 42 17:40:34 -117.276535 0.0889 BFGS: 43 17:40:34 -117.278028 0.0705 BFGS: 44 17:40:34 -117.279506 0.0328 BFGS: 45 17:40:34 -117.280433 0.0165 BFGS: 46 17:40:34 -117.280710 0.0134 BFGS: 47 17:40:34 -117.280765 0.0113 BFGS: 48 17:40:34 -117.280795 0.0076 BFGS: 49 17:40:34 -117.280827 0.0064 BFGS: 50 17:40:34 -117.280850 0.0073 BFGS: 51 17:40:34 -117.280868 0.0064 BFGS: 52 17:40:34 -117.280887 0.0071 BFGS: 53 17:40:34 -117.280914 0.0070 BFGS: 54 17:40:34 -117.280944 0.0062 BFGS: 55 17:40:34 -117.280969 0.0079 BFGS: 56 17:40:34 -117.280989 0.0065 BFGS: 57 17:40:34 -117.281004 0.0034 BFGS: 58 17:40:34 -117.281014 0.0032 BFGS: 59 17:40:34 -117.281019 0.0022 BFGS: 60 17:40:34 -117.281021 0.0016 BFGS: 61 17:40:34 -117.281022 0.0008 BFGS: 62 17:40:34 -117.281022 0.0007 BFGS: 63 17:40:34 -117.281022 0.0006 BFGS: 64 17:40:34 -117.281022 0.0005 BFGS: 65 17:40:34 -117.281022 0.0003 BFGS: 66 17:40:34 -117.281022 0.0001 BFGS: 67 17:40:34 -117.281022 0.0000 BFGS: 68 17:40:34 -117.281022 0.0000 BFGS: 69 17:40:34 -117.281022 0.0000 BFGS: 70 17:40:34 -117.281022 0.0000 BFGS: 71 17:40:35 -117.281022 0.0000 BFGS: 72 17:40:35 -117.281022 0.0000 Minimization converged after 72 steps. Maximum force component: 3.76628671652779e-09 eV/Angstrom Maximum stress component: 5.3695223380445646e-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 = [[4.02746489e-01 4.02746489e-01 0.00000000e+00] [5.97253511e-01 5.97253511e-01 1.08899276e-32] [9.72535106e-02 9.02746489e-01 5.00000000e-01] [9.02746489e-01 9.72535106e-02 5.00000000e-01] [4.69647271e-01 1.32657393e-01 5.78003849e-33] [5.30352729e-01 8.67342607e-01 0.00000000e+00] [3.67342607e-01 9.69647271e-01 5.00000000e-01] [6.32657393e-01 3.03527288e-02 5.00000000e-01] [3.03527288e-02 6.32657393e-01 5.00000000e-01] [9.69647271e-01 3.67342607e-01 5.00000000e-01] [1.32657393e-01 4.69647271e-01 0.00000000e+00] [8.67342607e-01 5.30352729e-01 0.00000000e+00] [7.54323305e-01 5.45865472e-02 2.63871322e-33] [2.45676695e-01 9.45413453e-01 0.00000000e+00] [4.45413453e-01 2.54323305e-01 5.00000000e-01] [5.54586547e-01 7.45676695e-01 5.00000000e-01] [7.45676695e-01 5.54586547e-01 5.00000000e-01] [2.54323305e-01 4.45413453e-01 5.00000000e-01] [5.45865472e-02 7.54323305e-01 0.00000000e+00] [9.45413453e-01 2.45676695e-01 1.00522408e-33] [1.89995828e-01 1.89995828e-01 2.53791281e-01] [8.10004172e-01 8.10004172e-01 2.53791281e-01] [3.10004172e-01 6.89995828e-01 7.53791281e-01] [6.89995828e-01 3.10004172e-01 7.53791281e-01] [3.10004172e-01 6.89995828e-01 2.46208719e-01] [6.89995828e-01 3.10004172e-01 2.46208719e-01] [1.89995828e-01 1.89995828e-01 7.46208719e-01] [8.10004172e-01 8.10004172e-01 7.46208719e-01]] cellpar = Cell([[8.576977156119392, -1.9937327193187943e-36, 1.8403593860671843e-31], [9.276409888856855e-36, 8.57697715611939, 7.690628620075335e-18], [8.995263112252838e-32, 4.028404197417857e-18, 4.598210425210853]]) forces = [[ 2.59869784e-10 2.59869784e-10 2.33026683e-28] [-2.59869784e-10 -2.59869784e-10 -2.33026683e-28] [-2.59869784e-10 2.59869784e-10 2.33014728e-28] [ 2.59869784e-10 -2.59869784e-10 -2.33014728e-28] [ 5.10134430e-10 7.55357890e-10 6.77313048e-28] [-5.10134430e-10 -7.55357890e-10 -6.77319468e-28] [-7.55357890e-10 5.10134430e-10 4.57416917e-28] [ 7.55357890e-10 -5.10134430e-10 -4.57388578e-28] [-5.10134430e-10 7.55357890e-10 6.77298878e-28] [ 5.10134430e-10 -7.55357890e-10 -6.77263455e-28] [ 7.55357890e-10 5.10134430e-10 4.57459425e-28] [-7.55357890e-10 -5.10134430e-10 -4.57424001e-28] [ 1.15255302e-09 4.71666101e-10 4.22909753e-28] [-1.15255302e-09 -4.71666101e-10 -4.22909753e-28] [-4.71666101e-10 1.15255302e-09 1.03344770e-27] [ 4.71666101e-10 -1.15255302e-09 -1.03344770e-27] [-1.15255302e-09 4.71666101e-10 4.22923922e-28] [ 1.15255302e-09 -4.71666101e-10 -4.22923922e-28] [ 4.71666101e-10 1.15255302e-09 1.03342467e-27] [-4.71666101e-10 -1.15255302e-09 -1.03342644e-27] [ 3.04309267e-10 3.04309267e-10 -3.76628672e-09] [-3.04309267e-10 -3.04309267e-10 -3.76628672e-09] [-3.04309267e-10 3.04309267e-10 -3.76628672e-09] [ 3.04309267e-10 -3.04309267e-10 -3.76628672e-09] [-3.04309267e-10 3.04309267e-10 3.76628672e-09] [ 3.04309267e-10 -3.04309267e-10 3.76628672e-09] [ 3.04309267e-10 3.04309267e-10 3.76628672e-09] [-3.04309267e-10 -3.04309267e-10 3.76628672e-09]] stress = [-4.33315005e-11 -4.33315005e-11 -5.36952234e-11 3.27469307e-26 -1.56267033e-34 5.33003605e-50] energy per atom = -4.188607946174671 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0