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: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 ==== 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 17:40:59 -105.121835 1.3688 BFGS: 1 17:40:59 -105.374795 1.3800 BFGS: 2 17:40:59 -105.760270 1.3820 BFGS: 3 17:40:59 -105.976157 1.3640 BFGS: 4 17:40:59 -106.127110 1.3369 BFGS: 5 17:41:00 -106.257782 1.3053 BFGS: 6 17:41:00 -106.382856 1.2714 BFGS: 7 17:41:00 -106.506197 1.2357 BFGS: 8 17:41:00 -106.628476 1.1984 BFGS: 9 17:41:00 -106.749555 1.1595 BFGS: 10 17:41:00 -106.869239 1.1200 BFGS: 11 17:41:00 -106.987143 1.0784 BFGS: 12 17:41:00 -107.103157 1.0354 BFGS: 13 17:41:00 -107.217027 0.9912 BFGS: 14 17:41:00 -107.328477 0.9468 BFGS: 15 17:41:00 -107.437372 0.9013 BFGS: 16 17:41:00 -107.543066 0.8535 BFGS: 17 17:41:00 -107.645363 0.8055 BFGS: 18 17:41:00 -107.743859 0.7579 BFGS: 19 17:41:00 -107.837838 0.7078 BFGS: 20 17:41:01 -107.927162 0.6566 BFGS: 21 17:41:01 -108.011271 0.6026 BFGS: 22 17:41:01 -108.089830 0.5482 BFGS: 23 17:41:01 -108.162025 0.4916 BFGS: 24 17:41:01 -108.227558 0.4347 BFGS: 25 17:41:01 -108.285724 0.3767 BFGS: 26 17:41:01 -108.336151 0.3178 BFGS: 27 17:41:01 -108.378273 0.2620 BFGS: 28 17:41:01 -108.411752 0.2051 BFGS: 29 17:41:01 -108.435893 0.1432 BFGS: 30 17:41:01 -108.450218 0.1613 BFGS: 31 17:41:01 -108.454622 0.1866 BFGS: 32 17:41:01 -108.456217 0.1860 BFGS: 33 17:41:01 -108.462967 0.1607 BFGS: 34 17:41:01 -108.467795 0.1433 BFGS: 35 17:41:02 -108.473723 0.1605 BFGS: 36 17:41:02 -108.481252 0.1538 BFGS: 37 17:41:02 -108.490511 0.1359 BFGS: 38 17:41:02 -108.501333 0.1105 BFGS: 39 17:41:02 -108.512533 0.0895 BFGS: 40 17:41:02 -108.519992 0.1004 BFGS: 41 17:41:02 -108.522037 0.0895 BFGS: 42 17:41:02 -108.523206 0.0749 BFGS: 43 17:41:02 -108.524472 0.0605 BFGS: 44 17:41:02 -108.525698 0.0560 BFGS: 45 17:41:02 -108.526951 0.0632 BFGS: 46 17:41:02 -108.527875 0.0757 BFGS: 47 17:41:02 -108.528854 0.0864 BFGS: 48 17:41:02 -108.530541 0.0966 BFGS: 49 17:41:02 -108.532836 0.0906 BFGS: 50 17:41:02 -108.536532 0.0533 BFGS: 51 17:41:02 -108.538080 0.0238 BFGS: 52 17:41:02 -108.538420 0.0114 BFGS: 53 17:41:03 -108.538451 0.0055 BFGS: 54 17:41:03 -108.538457 0.0023 BFGS: 55 17:41:03 -108.538459 0.0006 BFGS: 56 17:41:03 -108.538459 0.0003 BFGS: 57 17:41:03 -108.538459 0.0002 BFGS: 58 17:41:03 -108.538459 0.0001 BFGS: 59 17:41:03 -108.538459 0.0000 BFGS: 60 17:41:03 -108.538459 0.0000 BFGS: 61 17:41:03 -108.538459 0.0000 BFGS: 62 17:41:03 -108.538459 0.0000 BFGS: 63 17:41:03 -108.538459 0.0000 BFGS: 64 17:41:03 -108.538459 0.0000 BFGS: 65 17:41:03 -108.538459 0.0000 BFGS: 66 17:41:03 -108.538459 0.0000 BFGS: 67 17:41:03 -108.538459 0.0000 Minimization converged after 67 steps. Maximum force component: 4.183258006875303e-09 eV/Angstrom Maximum stress component: 5.5381487735116314e-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 = [[4.07100346e-01 4.07100346e-01 7.83990500e-33] [5.92899654e-01 5.92899654e-01 0.00000000e+00] [9.28996544e-02 9.07100346e-01 5.00000000e-01] [9.07100346e-01 9.28996544e-02 5.00000000e-01] [4.83279017e-01 1.34716237e-01 1.46482436e-33] [5.16720983e-01 8.65283763e-01 2.97091137e-33] [3.65283763e-01 9.83279017e-01 5.00000000e-01] [6.34716237e-01 1.67209831e-02 5.00000000e-01] [1.67209831e-02 6.34716237e-01 5.00000000e-01] [9.83279017e-01 3.65283763e-01 5.00000000e-01] [1.34716237e-01 4.83279017e-01 1.07282911e-33] [8.65283763e-01 5.16720983e-01 0.00000000e+00] [7.75818214e-01 2.92333545e-02 0.00000000e+00] [2.24181786e-01 9.70766645e-01 2.47575947e-33] [4.70766645e-01 2.75818214e-01 5.00000000e-01] [5.29233355e-01 7.24181786e-01 5.00000000e-01] [7.24181786e-01 5.29233355e-01 5.00000000e-01] [2.75818214e-01 4.70766645e-01 5.00000000e-01] [2.92333545e-02 7.75818214e-01 2.80586074e-33] [9.70766645e-01 2.24181786e-01 0.00000000e+00] [2.12190810e-01 2.12190810e-01 2.56441258e-01] [7.87809190e-01 7.87809190e-01 2.56441258e-01] [2.87809190e-01 7.12190810e-01 7.56441258e-01] [7.12190810e-01 2.87809190e-01 7.56441258e-01] [2.87809190e-01 7.12190810e-01 2.43558742e-01] [7.12190810e-01 2.87809190e-01 2.43558742e-01] [2.12190810e-01 2.12190810e-01 7.43558742e-01] [7.87809190e-01 7.87809190e-01 7.43558742e-01]] cellpar = Cell([[8.611951573819718, -4.5129235089421415e-36, 1.1117342745058884e-31], [-1.5357995744806464e-35, 8.611951573819729, -4.9942982956537735e-18], [-6.632193466007131e-32, -2.4707960168357358e-18, 4.667488818970238]]) forces = [[ 3.66387999e-09 3.66387999e-09 -2.12478083e-27] [-3.66387999e-09 -3.66387999e-09 2.12478083e-27] [-3.66387999e-09 3.66387999e-09 -2.12478083e-27] [ 3.66387999e-09 -3.66387999e-09 2.12478083e-27] [ 3.29546935e-09 -4.18325801e-09 2.42598186e-27] [-3.29546935e-09 4.18325801e-09 -2.42598186e-27] [ 4.18325801e-09 3.29546935e-09 -1.91112976e-27] [-4.18325801e-09 -3.29546935e-09 1.91112976e-27] [-3.29546935e-09 -4.18325801e-09 2.42598186e-27] [ 3.29546935e-09 4.18325801e-09 -2.42598186e-27] [-4.18325801e-09 3.29546935e-09 -1.91112976e-27] [ 4.18325801e-09 -3.29546935e-09 1.91112976e-27] [ 2.86308244e-09 5.82801043e-10 -3.37981726e-28] [-2.86308244e-09 -5.82801043e-10 3.37981726e-28] [-5.82801043e-10 2.86308244e-09 -1.66037716e-27] [ 5.82801043e-10 -2.86308244e-09 1.66037716e-27] [-2.86308244e-09 5.82801043e-10 -3.37981726e-28] [ 2.86308244e-09 -5.82801043e-10 3.37981726e-28] [ 5.82801043e-10 2.86308244e-09 -1.66037716e-27] [-5.82801043e-10 -2.86308244e-09 1.66037716e-27] [-1.89708871e-09 -1.89708871e-09 5.82685717e-10] [ 1.89708871e-09 1.89708871e-09 5.82685717e-10] [ 1.89708871e-09 -1.89708871e-09 5.82685717e-10] [-1.89708871e-09 1.89708871e-09 5.82685717e-10] [ 1.89708871e-09 -1.89708871e-09 -5.82685717e-10] [-1.89708871e-09 1.89708871e-09 -5.82685717e-10] [-1.89708871e-09 -1.89708871e-09 -5.82685717e-10] [ 1.89708871e-09 1.89708871e-09 -5.82685717e-10]] stress = [5.53814877e-11 5.53814877e-11 4.69287249e-11 2.40437106e-26 1.53322397e-34 5.53539717e-50] energy per atom = -3.8763735289081103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0