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 16:53:51 -105.121835 1.368754 BFGS: 1 16:53:51 -105.374795 1.380036 BFGS: 2 16:53:51 -105.760270 1.382020 BFGS: 3 16:53:51 -105.976157 1.364026 BFGS: 4 16:53:51 -106.127110 1.336914 BFGS: 5 16:53:51 -106.257782 1.305273 BFGS: 6 16:53:51 -106.382856 1.271362 BFGS: 7 16:53:52 -106.506197 1.235665 BFGS: 8 16:53:52 -106.628476 1.198352 BFGS: 9 16:53:52 -106.749555 1.159519 BFGS: 10 16:53:52 -106.869239 1.119984 BFGS: 11 16:53:52 -106.987143 1.078350 BFGS: 12 16:53:52 -107.103157 1.035417 BFGS: 13 16:53:52 -107.217027 0.991228 BFGS: 14 16:53:52 -107.328477 0.946772 BFGS: 15 16:53:52 -107.437372 0.901330 BFGS: 16 16:53:53 -107.543066 0.853519 BFGS: 17 16:53:53 -107.645363 0.805471 BFGS: 18 16:53:53 -107.743859 0.757934 BFGS: 19 16:53:53 -107.837838 0.707814 BFGS: 20 16:53:53 -107.927162 0.656557 BFGS: 21 16:53:53 -108.011271 0.602616 BFGS: 22 16:53:53 -108.089830 0.548187 BFGS: 23 16:53:53 -108.162025 0.491555 BFGS: 24 16:53:53 -108.227558 0.434713 BFGS: 25 16:53:53 -108.285724 0.376679 BFGS: 26 16:53:53 -108.336151 0.317846 BFGS: 27 16:53:53 -108.378273 0.262018 BFGS: 28 16:53:53 -108.411752 0.205055 BFGS: 29 16:53:54 -108.435893 0.143179 BFGS: 30 16:53:54 -108.450218 0.161269 BFGS: 31 16:53:54 -108.454622 0.186552 BFGS: 32 16:53:54 -108.456217 0.186020 BFGS: 33 16:53:54 -108.462967 0.160657 BFGS: 34 16:53:54 -108.467795 0.143325 BFGS: 35 16:53:54 -108.473723 0.160527 BFGS: 36 16:53:54 -108.481252 0.153827 BFGS: 37 16:53:54 -108.490511 0.135928 BFGS: 38 16:53:54 -108.501333 0.110525 BFGS: 39 16:53:54 -108.512533 0.089499 BFGS: 40 16:53:54 -108.519992 0.100379 BFGS: 41 16:53:54 -108.522037 0.089499 BFGS: 42 16:53:54 -108.523206 0.074863 BFGS: 43 16:53:54 -108.524472 0.060502 BFGS: 44 16:53:54 -108.525698 0.056027 BFGS: 45 16:53:54 -108.526951 0.063167 BFGS: 46 16:53:54 -108.527875 0.075673 BFGS: 47 16:53:54 -108.528854 0.086383 BFGS: 48 16:53:54 -108.530541 0.096622 BFGS: 49 16:53:54 -108.532836 0.090632 BFGS: 50 16:53:54 -108.536532 0.053316 BFGS: 51 16:53:54 -108.538080 0.023786 BFGS: 52 16:53:55 -108.538420 0.011394 BFGS: 53 16:53:55 -108.538451 0.005517 BFGS: 54 16:53:55 -108.538457 0.002308 BFGS: 55 16:53:55 -108.538459 0.000621 BFGS: 56 16:53:55 -108.538459 0.000327 BFGS: 57 16:53:55 -108.538459 0.000157 BFGS: 58 16:53:55 -108.538459 0.000056 BFGS: 59 16:53:55 -108.538459 0.000022 BFGS: 60 16:53:55 -108.538459 0.000006 BFGS: 61 16:53:55 -108.538459 0.000002 BFGS: 62 16:53:55 -108.538459 0.000000 BFGS: 63 16:53:55 -108.538459 0.000000 BFGS: 64 16:53:55 -108.538459 0.000000 BFGS: 65 16:53:55 -108.538459 0.000000 BFGS: 66 16:53:55 -108.538459 0.000000 BFGS: 67 16:53:55 -108.538459 0.000000 Minimization converged after 67 steps. Maximum force component: 4.183259394132311e-09 eV/Angstrom Maximum stress component: 5.538276034546006e-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 0.00000000e+00] [5.92899654e-01 5.92899654e-01 2.38291849e-33] [9.28996544e-02 9.07100346e-01 5.00000000e-01] [9.07100346e-01 9.28996544e-02 5.00000000e-01] [4.83279017e-01 1.34716237e-01 0.00000000e+00] [5.16720983e-01 8.65283763e-01 1.72271597e-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 5.74066728e-33] [8.65283763e-01 5.16720983e-01 0.00000000e+00] [7.75818214e-01 2.92333545e-02 2.12438215e-34] [2.24181786e-01 9.70766645e-01 4.02310915e-34] [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 0.00000000e+00] [9.70766645e-01 2.24181786e-01 8.63936900e-33] [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([[8.611951573819727, 6.891846140206249e-37, 2.0571282134674867e-31], [1.0193402857904187e-35, 8.611951573819725, -3.8668576274148336e-19], [1.0101241021846907e-31, 7.82846434807722e-20, 4.667488818970245]]) forces = [[ 3.66388535e-09 3.66388535e-09 -1.64512340e-28] [-3.66388535e-09 -3.66388535e-09 1.64512340e-28] [-3.66388535e-09 3.66388535e-09 -1.64512340e-28] [ 3.66388535e-09 -3.66388535e-09 1.64512340e-28] [ 3.29548469e-09 -4.18325939e-09 1.87832785e-28] [-3.29548469e-09 4.18325939e-09 -1.87832785e-28] [ 4.18325939e-09 3.29548469e-09 -1.47970759e-28] [-4.18325939e-09 -3.29548469e-09 1.47970759e-28] [-3.29548469e-09 -4.18325939e-09 1.87832785e-28] [ 3.29548469e-09 4.18325939e-09 -1.87832785e-28] [-4.18325939e-09 3.29548469e-09 -1.47970759e-28] [ 4.18325939e-09 -3.29548469e-09 1.47970759e-28] [ 2.86308640e-09 5.82793241e-10 -2.62830973e-29] [-2.86308640e-09 -5.82793241e-10 2.61680349e-29] [-5.82793241e-10 2.86308640e-09 -1.28613148e-28] [ 5.82793241e-10 -2.86308640e-09 1.28584383e-28] [-2.86308640e-09 5.82793241e-10 -2.61105036e-29] [ 2.86308640e-09 -5.82793241e-10 2.62255661e-29] [ 5.82793241e-10 2.86308640e-09 -1.28555617e-28] [-5.82793241e-10 -2.86308640e-09 1.28670680e-28] [-1.89709899e-09 -1.89709899e-09 5.82697367e-10] [ 1.89709899e-09 1.89709899e-09 5.82697367e-10] [ 1.89709899e-09 -1.89709899e-09 5.82697367e-10] [-1.89709899e-09 1.89709899e-09 5.82697367e-10] [ 1.89709899e-09 -1.89709899e-09 -5.82697367e-10] [-1.89709899e-09 1.89709899e-09 -5.82697367e-10] [-1.89709899e-09 -1.89709899e-09 -5.82697367e-10] [ 1.89709899e-09 1.89709899e-09 -5.82697367e-10]] stress = [ 5.53827603e-11 5.53827603e-11 4.69321087e-11 1.79754063e-27 -9.00228056e-43 -7.93302534e-59] energy per atom = -3.8763735289081107 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0