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 17:52:59 -113.337644 1.571737 BFGS: 1 17:53:00 -113.450089 1.554573 BFGS: 2 17:53:00 -113.686599 1.513850 BFGS: 3 17:53:00 -113.907438 1.471323 BFGS: 4 17:53:00 -114.114727 1.427806 BFGS: 5 17:53:01 -114.310291 1.383529 BFGS: 6 17:53:01 -114.495680 1.338670 BFGS: 7 17:53:01 -114.672197 1.293363 BFGS: 8 17:53:01 -114.840921 1.247705 BFGS: 9 17:53:02 -115.002729 1.201761 BFGS: 10 17:53:02 -115.158316 1.155573 BFGS: 11 17:53:02 -115.308219 1.109159 BFGS: 12 17:53:03 -115.452836 1.062522 BFGS: 13 17:53:03 -115.592443 1.015655 BFGS: 14 17:53:04 -115.727215 0.968536 BFGS: 15 17:53:04 -115.857236 0.921140 BFGS: 16 17:53:04 -115.982667 0.879248 BFGS: 17 17:53:04 -116.104569 0.843065 BFGS: 18 17:53:05 -116.223144 0.805194 BFGS: 19 17:53:05 -116.338157 0.764802 BFGS: 20 17:53:05 -116.449113 0.721483 BFGS: 21 17:53:05 -116.555360 0.675225 BFGS: 22 17:53:05 -116.656213 0.626767 BFGS: 23 17:53:05 -116.751163 0.576622 BFGS: 24 17:53:05 -116.839607 0.524316 BFGS: 25 17:53:06 -116.920966 0.470259 BFGS: 26 17:53:06 -116.994759 0.414990 BFGS: 27 17:53:06 -117.060560 0.370281 BFGS: 28 17:53:06 -117.117899 0.335601 BFGS: 29 17:53:07 -117.166301 0.295387 BFGS: 30 17:53:07 -117.205276 0.249169 BFGS: 31 17:53:08 -117.234294 0.196112 BFGS: 32 17:53:08 -117.252761 0.133929 BFGS: 33 17:53:09 -117.260042 0.150850 BFGS: 34 17:53:09 -117.261199 0.152451 BFGS: 35 17:53:10 -117.264617 0.136854 BFGS: 36 17:53:10 -117.265638 0.119033 BFGS: 37 17:53:10 -117.266527 0.099009 BFGS: 38 17:53:10 -117.267625 0.079261 BFGS: 39 17:53:11 -117.269791 0.077025 BFGS: 40 17:53:11 -117.272521 0.072406 BFGS: 41 17:53:11 -117.274932 0.084093 BFGS: 42 17:53:12 -117.276535 0.088887 BFGS: 43 17:53:12 -117.278028 0.070513 BFGS: 44 17:53:12 -117.279506 0.032766 BFGS: 45 17:53:13 -117.280433 0.016548 BFGS: 46 17:53:13 -117.280710 0.013431 BFGS: 47 17:53:13 -117.280765 0.011296 BFGS: 48 17:53:14 -117.280795 0.007599 BFGS: 49 17:53:14 -117.280827 0.006395 BFGS: 50 17:53:15 -117.280850 0.007271 BFGS: 51 17:53:15 -117.280868 0.006381 BFGS: 52 17:53:15 -117.280887 0.007129 BFGS: 53 17:53:16 -117.280914 0.007032 BFGS: 54 17:53:16 -117.280944 0.006218 BFGS: 55 17:53:16 -117.280969 0.007933 BFGS: 56 17:53:16 -117.280989 0.006458 BFGS: 57 17:53:16 -117.281004 0.003400 BFGS: 58 17:53:17 -117.281014 0.003234 BFGS: 59 17:53:17 -117.281019 0.002159 BFGS: 60 17:53:17 -117.281021 0.001610 BFGS: 61 17:53:17 -117.281022 0.000838 BFGS: 62 17:53:17 -117.281022 0.000670 BFGS: 63 17:53:18 -117.281022 0.000574 BFGS: 64 17:53:18 -117.281022 0.000461 BFGS: 65 17:53:18 -117.281022 0.000278 BFGS: 66 17:53:18 -117.281022 0.000103 BFGS: 67 17:53:18 -117.281022 0.000028 BFGS: 68 17:53:18 -117.281022 0.000006 BFGS: 69 17:53:18 -117.281022 0.000001 BFGS: 70 17:53:18 -117.281022 0.000000 BFGS: 71 17:53:18 -117.281022 0.000000 BFGS: 72 17:53:19 -117.281022 0.000000 Minimization converged after 72 steps. Maximum force component: 3.766284183831513e-09 eV/Angstrom Maximum stress component: 5.369491414432278e-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 0.00000000e+00] [9.72535106e-02 9.02746489e-01 5.00000000e-01] [9.02746489e-01 9.72535106e-02 5.00000000e-01] [4.69647271e-01 1.32657393e-01 7.20639649e-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 6.15961529e-33] [7.54323305e-01 5.45865472e-02 0.00000000e+00] [2.45676695e-01 9.45413453e-01 2.92666804e-33] [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 1.11216003e-32] [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([[8.5769771561194, -8.658542011463068e-36, -1.4784861187025198e-31], [1.809973776739692e-36, 8.576977156119387, 7.879874366857664e-20], [5.274386574999291e-33, -3.571090870201469e-20, 4.598210425210853]]) forces = [[ 2.59879711e-10 2.59879711e-10 2.41591582e-30] [-2.59879711e-10 -2.59879711e-10 -2.39820415e-30] [-2.59879711e-10 2.59879711e-10 2.41591582e-30] [ 2.59879711e-10 -2.59879711e-10 -2.41591582e-30] [ 5.10138316e-10 7.55352693e-10 6.91126747e-30] [-5.10138316e-10 -7.55352693e-10 -6.93960613e-30] [-7.55352693e-10 5.10138316e-10 4.68676291e-30] [ 7.55352693e-10 -5.10138316e-10 -4.68676291e-30] [-5.10138316e-10 7.55352693e-10 6.93960613e-30] [ 5.10138316e-10 -7.55352693e-10 -6.91126747e-30] [ 7.55352693e-10 5.10138316e-10 4.68676291e-30] [-7.55352693e-10 -5.10138316e-10 -4.70093224e-30] [ 1.15255539e-09 4.71669485e-10 4.36167921e-30] [-1.15255539e-09 -4.71669485e-10 -4.30500189e-30] [-4.71669485e-10 1.15255539e-09 1.05888024e-29] [ 4.71669485e-10 -1.15255539e-09 -1.06454797e-29] [-1.15255539e-09 4.71669485e-10 4.27666323e-30] [ 1.15255539e-09 -4.71669485e-10 -4.33334055e-30] [ 4.71669485e-10 1.15255539e-09 1.06454797e-29] [-4.71669485e-10 -1.15255539e-09 -1.05888024e-29] [ 3.04308893e-10 3.04308893e-10 -3.76628418e-09] [-3.04308893e-10 -3.04308893e-10 -3.76628418e-09] [-3.04308893e-10 3.04308893e-10 -3.76628418e-09] [ 3.04308893e-10 -3.04308893e-10 -3.76628418e-09] [-3.04308893e-10 3.04308893e-10 3.76628418e-09] [ 3.04308893e-10 -3.04308893e-10 3.76628418e-09] [ 3.04308893e-10 3.04308893e-10 3.76628418e-09] [-3.04308893e-10 -3.04308893e-10 3.76628418e-09]] stress = [-4.33309084e-11 -4.33309084e-11 -5.36949141e-11 6.29445092e-30 3.20006795e-44 -4.57726935e-60] energy per atom = -4.188607946174672 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0