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_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== 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 -110.257962 1.4749 BFGS: 1 17:40:34 -110.379748 1.4615 BFGS: 2 17:40:34 -110.641757 1.4275 BFGS: 3 17:40:34 -110.873702 1.3900 BFGS: 4 17:40:34 -111.109451 1.6544 BFGS: 5 17:40:34 -111.314649 1.6167 BFGS: 6 17:40:34 -111.497840 1.5200 BFGS: 7 17:40:34 -111.668876 1.3853 BFGS: 8 17:40:34 -111.831621 1.2385 BFGS: 9 17:40:34 -111.987725 1.1198 BFGS: 10 17:40:34 -112.139164 1.0506 BFGS: 11 17:40:34 -112.286407 1.0081 BFGS: 12 17:40:34 -112.427839 0.9671 BFGS: 13 17:40:34 -112.563223 0.9261 BFGS: 14 17:40:34 -112.692479 0.8852 BFGS: 15 17:40:34 -112.815490 0.8443 BFGS: 16 17:40:34 -112.932096 0.8034 BFGS: 17 17:40:34 -113.042116 0.7626 BFGS: 18 17:40:34 -113.145362 0.7217 BFGS: 19 17:40:34 -113.241665 0.6806 BFGS: 20 17:40:34 -113.330900 0.6393 BFGS: 21 17:40:34 -113.413009 0.5975 BFGS: 22 17:40:34 -113.488009 0.5552 BFGS: 23 17:40:34 -113.556023 0.5118 BFGS: 24 17:40:34 -113.617054 0.4665 BFGS: 25 17:40:34 -113.671188 0.4191 BFGS: 26 17:40:34 -113.718678 0.3696 BFGS: 27 17:40:34 -113.759950 0.3181 BFGS: 28 17:40:34 -113.795605 0.2646 BFGS: 29 17:40:34 -113.826403 0.2624 BFGS: 30 17:40:34 -113.853250 0.2855 BFGS: 31 17:40:34 -113.877211 0.3391 BFGS: 32 17:40:34 -113.899619 0.3851 BFGS: 33 17:40:34 -113.921831 0.4118 BFGS: 34 17:40:34 -113.937615 0.3867 BFGS: 35 17:40:34 -113.953548 0.3130 BFGS: 36 17:40:34 -113.959354 0.2683 BFGS: 37 17:40:34 -113.964592 0.2277 BFGS: 38 17:40:34 -113.971646 0.1881 BFGS: 39 17:40:34 -113.983989 0.1806 BFGS: 40 17:40:34 -113.997783 0.2336 BFGS: 41 17:40:34 -114.007259 0.2236 BFGS: 42 17:40:34 -114.014177 0.1704 BFGS: 43 17:40:34 -114.019030 0.1369 BFGS: 44 17:40:34 -114.025760 0.1342 BFGS: 45 17:40:34 -114.032364 0.1424 BFGS: 46 17:40:34 -114.038391 0.1507 BFGS: 47 17:40:34 -114.043882 0.1191 BFGS: 48 17:40:34 -114.048257 0.0936 BFGS: 49 17:40:34 -114.050348 0.0850 BFGS: 50 17:40:34 -114.051235 0.0839 BFGS: 51 17:40:34 -114.051606 0.0857 BFGS: 52 17:40:34 -114.051894 0.0879 BFGS: 53 17:40:34 -114.052104 0.0885 BFGS: 54 17:40:35 -114.052295 0.0876 BFGS: 55 17:40:35 -114.052394 0.0860 BFGS: 56 17:40:35 -114.052450 0.0845 BFGS: 57 17:40:35 -114.052476 0.0838 BFGS: 58 17:40:35 -114.052493 0.0835 BFGS: 59 17:40:35 -114.052503 0.0839 BFGS: 60 17:40:35 -114.052512 0.0850 BFGS: 61 17:40:35 -114.052516 0.0859 BFGS: 62 17:40:35 -114.052518 0.0866 BFGS: 63 17:40:35 -114.052519 0.0869 BFGS: 64 17:40:35 -114.052520 0.0872 BFGS: 65 17:40:35 -114.052520 0.0872 BFGS: 66 17:40:35 -114.052521 0.0874 BFGS: 67 17:40:35 -114.052523 0.0876 BFGS: 68 17:40:35 -114.052530 0.0880 BFGS: 69 17:40:35 -114.052546 0.0885 BFGS: 70 17:40:35 -114.052589 0.0894 BFGS: 71 17:40:35 -114.052699 0.0907 BFGS: 72 17:40:35 -114.052989 0.0927 BFGS: 73 17:40:35 -114.053734 0.0954 BFGS: 74 17:40:35 -114.055613 0.0985 BFGS: 75 17:40:35 -114.060036 0.1363 BFGS: 76 17:40:35 -114.068700 0.1778 BFGS: 77 17:40:35 -114.079928 0.1649 BFGS: 78 17:40:35 -114.087776 0.0808 BFGS: 79 17:40:35 -114.089830 0.0121 BFGS: 80 17:40:35 -114.089931 0.0013 BFGS: 81 17:40:35 -114.089933 0.0001 BFGS: 82 17:40:35 -114.089933 0.0000 BFGS: 83 17:40:35 -114.089933 0.0000 BFGS: 84 17:40:35 -114.089933 0.0000 BFGS: 85 17:40:35 -114.089933 0.0000 BFGS: 86 17:40:35 -114.089933 0.0000 BFGS: 87 17:40:35 -114.089933 0.0000 BFGS: 88 17:40:35 -114.089933 0.0000 Minimization converged after 88 steps. Maximum force component: 5.650962161748986e-09 eV/Angstrom Maximum stress component: 2.281852540036185e-10 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 = [[4.03291930e-01 4.03291930e-01 2.97249701e-33] [5.96708070e-01 5.96708070e-01 0.00000000e+00] [9.67080700e-02 9.03291930e-01 5.00000000e-01] [9.03291930e-01 9.67080700e-02 5.00000000e-01] [4.81694710e-01 1.34040390e-01 0.00000000e+00] [5.18305290e-01 8.65959610e-01 1.05688783e-32] [3.65959610e-01 9.81694710e-01 5.00000000e-01] [6.34040390e-01 1.83052904e-02 5.00000000e-01] [1.83052904e-02 6.34040390e-01 5.00000000e-01] [9.81694710e-01 3.65959610e-01 5.00000000e-01] [1.34040390e-01 4.81694710e-01 0.00000000e+00] [8.65959610e-01 5.18305290e-01 1.65138723e-33] [7.74679848e-01 3.09765119e-02 3.17892041e-33] [2.25320152e-01 9.69023488e-01 0.00000000e+00] [4.69023488e-01 2.74679848e-01 5.00000000e-01] [5.30976512e-01 7.25320152e-01 5.00000000e-01] [7.25320152e-01 5.30976512e-01 5.00000000e-01] [2.74679848e-01 4.69023488e-01 5.00000000e-01] [3.09765119e-02 7.74679848e-01 3.30277446e-33] [9.69023488e-01 2.25320152e-01 0.00000000e+00] [2.13486816e-01 2.13486816e-01 2.53394348e-01] [7.86513184e-01 7.86513184e-01 2.53394348e-01] [2.86513184e-01 7.13486816e-01 7.53394348e-01] [7.13486816e-01 2.86513184e-01 7.53394348e-01] [2.86513184e-01 7.13486816e-01 2.46605652e-01] [7.13486816e-01 2.86513184e-01 2.46605652e-01] [2.13486816e-01 2.13486816e-01 7.46605652e-01] [7.86513184e-01 7.86513184e-01 7.46605652e-01]] cellpar = Cell([[8.571114272874242, -8.868587137983189e-36, 1.0546102303441873e-31], [-1.4626075912381684e-36, 8.57111427287425, 1.873152565924074e-17], [7.276965737985788e-32, 9.854473138863062e-18, 4.664999005448149]]) forces = [[-2.12480272e-09 -2.12480272e-09 -4.64361092e-27] [ 2.12480272e-09 2.12480272e-09 4.64362530e-27] [ 2.12480272e-09 -2.12480272e-09 -4.64361811e-27] [-2.12480272e-09 2.12480272e-09 4.64360104e-27] [-3.04791327e-09 3.66364702e-09 8.00661067e-27] [ 3.04791327e-09 -3.66364702e-09 -8.00662505e-27] [-3.66364702e-09 -3.04791327e-09 -6.66101399e-27] [ 3.66364702e-09 3.04791327e-09 6.66098524e-27] [ 3.04791327e-09 3.66364702e-09 8.00662505e-27] [-3.04791327e-09 -3.66364702e-09 -8.00661067e-27] [ 3.66364702e-09 -3.04791327e-09 -6.66098524e-27] [-3.66364702e-09 3.04791327e-09 6.66099961e-27] [-1.16191166e-09 -1.71395659e-09 -3.74572324e-27] [ 1.16191166e-09 1.71395659e-09 3.74572324e-27] [ 1.71395659e-09 -1.16191166e-09 -2.53932805e-27] [-1.71395659e-09 1.16191166e-09 2.53927055e-27] [ 1.16191166e-09 -1.71395659e-09 -3.74575199e-27] [-1.16191166e-09 1.71395659e-09 3.74569449e-27] [-1.71395659e-09 -1.16191166e-09 -2.53927055e-27] [ 1.71395659e-09 1.16191166e-09 2.53932805e-27] [ 2.36832014e-10 2.36832014e-10 -5.65096216e-09] [-2.36832014e-10 -2.36832014e-10 -5.65096216e-09] [-2.36832014e-10 2.36832014e-10 -5.65096216e-09] [ 2.36832014e-10 -2.36832014e-10 -5.65096216e-09] [-2.36832014e-10 2.36832014e-10 5.65096216e-09] [ 2.36832014e-10 -2.36832014e-10 5.65096216e-09] [ 2.36832014e-10 2.36832014e-10 5.65096216e-09] [-2.36832014e-10 -2.36832014e-10 5.65096216e-09]] stress = [-9.74045839e-11 -9.74045839e-11 -2.28185254e-10 -5.79630013e-26 -1.54135126e-34 -3.42248732e-50] energy per atom = -4.074640450188005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0