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 09:53:14 -105.121835 1.368754 BFGS: 1 09:53:14 -105.374795 1.380036 BFGS: 2 09:53:14 -105.760270 1.382020 BFGS: 3 09:53:14 -105.976157 1.364026 BFGS: 4 09:53:14 -106.127110 1.336914 BFGS: 5 09:53:14 -106.257782 1.305273 BFGS: 6 09:53:14 -106.382856 1.271362 BFGS: 7 09:53:14 -106.506197 1.235665 BFGS: 8 09:53:14 -106.628476 1.198352 BFGS: 9 09:53:15 -106.749555 1.159519 BFGS: 10 09:53:15 -106.869239 1.119984 BFGS: 11 09:53:15 -106.987143 1.078350 BFGS: 12 09:53:15 -107.103157 1.035417 BFGS: 13 09:53:15 -107.217027 0.991228 BFGS: 14 09:53:15 -107.328477 0.946772 BFGS: 15 09:53:15 -107.437372 0.901330 BFGS: 16 09:53:15 -107.543066 0.853519 BFGS: 17 09:53:15 -107.645363 0.805471 BFGS: 18 09:53:15 -107.743859 0.757934 BFGS: 19 09:53:15 -107.837838 0.707814 BFGS: 20 09:53:16 -107.927162 0.656557 BFGS: 21 09:53:16 -108.011271 0.602616 BFGS: 22 09:53:16 -108.089830 0.548187 BFGS: 23 09:53:16 -108.162025 0.491555 BFGS: 24 09:53:16 -108.227558 0.434713 BFGS: 25 09:53:16 -108.285724 0.376679 BFGS: 26 09:53:16 -108.336151 0.317846 BFGS: 27 09:53:16 -108.378273 0.262018 BFGS: 28 09:53:16 -108.411752 0.205055 BFGS: 29 09:53:16 -108.435893 0.143179 BFGS: 30 09:53:16 -108.450218 0.161269 BFGS: 31 09:53:16 -108.454622 0.186552 BFGS: 32 09:53:16 -108.456217 0.186020 BFGS: 33 09:53:16 -108.462967 0.160657 BFGS: 34 09:53:16 -108.467795 0.143325 BFGS: 35 09:53:16 -108.473723 0.160527 BFGS: 36 09:53:17 -108.481252 0.153827 BFGS: 37 09:53:17 -108.490511 0.135928 BFGS: 38 09:53:17 -108.501333 0.110525 BFGS: 39 09:53:17 -108.512533 0.089499 BFGS: 40 09:53:17 -108.519992 0.100379 BFGS: 41 09:53:17 -108.522037 0.089499 BFGS: 42 09:53:17 -108.523206 0.074863 BFGS: 43 09:53:17 -108.524472 0.060502 BFGS: 44 09:53:17 -108.525698 0.056027 BFGS: 45 09:53:17 -108.526951 0.063167 BFGS: 46 09:53:17 -108.527875 0.075673 BFGS: 47 09:53:17 -108.528854 0.086383 BFGS: 48 09:53:17 -108.530541 0.096622 BFGS: 49 09:53:17 -108.532836 0.090632 BFGS: 50 09:53:17 -108.536532 0.053316 BFGS: 51 09:53:17 -108.538080 0.023786 BFGS: 52 09:53:17 -108.538420 0.011394 BFGS: 53 09:53:17 -108.538451 0.005517 BFGS: 54 09:53:18 -108.538457 0.002308 BFGS: 55 09:53:18 -108.538459 0.000621 BFGS: 56 09:53:18 -108.538459 0.000327 BFGS: 57 09:53:18 -108.538459 0.000157 BFGS: 58 09:53:18 -108.538459 0.000056 BFGS: 59 09:53:18 -108.538459 0.000022 BFGS: 60 09:53:18 -108.538459 0.000006 BFGS: 61 09:53:18 -108.538459 0.000002 BFGS: 62 09:53:18 -108.538459 0.000000 BFGS: 63 09:53:18 -108.538459 0.000000 BFGS: 64 09:53:18 -108.538459 0.000000 BFGS: 65 09:53:18 -108.538459 0.000000 BFGS: 66 09:53:18 -108.538459 0.000000 BFGS: 67 09:53:18 -108.538459 0.000000 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