element(s): ['Fe', 'Nb'] AFLOW prototype label: A7B6_hR13_166_ah_3c Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0719656', '5.4362837', '0.16844248', '0.35101972', '0.4550955', '0.091917949', '0.59151241'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Nb', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.50013518 0.49986482 0.59178277] [0. 0. 0.16844248] [0. 0. 0.35101972] [0. 0. 0.4550955 ]] spacegroup = 166 cell = [[5.072, 0, 0], [-2.536, 4.3924808479947, 0], [0, 0, 27.5726]] ========================================= Step Time Energy fmax BFGS: 0 15:57:09 -212.941164 2.716566 BFGS: 1 15:57:09 -214.545322 1.901945 BFGS: 2 15:57:09 -216.084390 1.637424 BFGS: 3 15:57:10 -217.330006 1.489333 BFGS: 4 15:57:10 -218.347703 1.256153 BFGS: 5 15:57:10 -219.138634 1.059377 BFGS: 6 15:57:11 -219.663754 0.968152 BFGS: 7 15:57:11 -219.987089 0.960466 BFGS: 8 15:57:11 -220.189560 0.985287 BFGS: 9 15:57:12 -220.342443 0.995241 BFGS: 10 15:57:12 -220.486241 0.994898 BFGS: 11 15:57:12 -220.631690 0.986391 BFGS: 12 15:57:12 -220.775504 0.970476 BFGS: 13 15:57:13 -220.901932 0.950122 BFGS: 14 15:57:13 -221.013405 0.928524 BFGS: 15 15:57:13 -221.114281 0.908828 BFGS: 16 15:57:14 -221.207461 0.892330 BFGS: 17 15:57:14 -221.294350 0.878324 BFGS: 18 15:57:15 -221.376704 0.865668 BFGS: 19 15:57:15 -221.456245 0.853685 BFGS: 20 15:57:15 -221.534070 0.851939 BFGS: 21 15:57:15 -221.610698 0.851618 BFGS: 22 15:57:16 -221.686298 0.844660 BFGS: 23 15:57:16 -221.760845 0.832627 BFGS: 24 15:57:17 -221.834218 0.816622 BFGS: 25 15:57:17 -221.906253 0.797473 BFGS: 26 15:57:17 -221.976773 0.775817 BFGS: 27 15:57:18 -222.045605 0.763740 BFGS: 28 15:57:18 -222.112591 0.752558 BFGS: 29 15:57:18 -222.177596 0.741317 BFGS: 30 15:57:19 -222.240508 0.730004 BFGS: 31 15:57:19 -222.301238 0.718605 BFGS: 32 15:57:19 -222.359723 0.707109 BFGS: 33 15:57:19 -222.415922 0.695505 BFGS: 34 15:57:19 -222.469815 0.683784 BFGS: 35 15:57:19 -222.521395 0.671943 BFGS: 36 15:57:19 -222.570673 0.659976 BFGS: 37 15:57:19 -222.617671 0.647883 BFGS: 38 15:57:19 -222.662419 0.635662 BFGS: 39 15:57:19 -222.704957 0.623313 BFGS: 40 15:57:19 -222.745330 0.610835 BFGS: 41 15:57:19 -222.783589 0.598229 BFGS: 42 15:57:20 -222.819788 0.585491 BFGS: 43 15:57:20 -222.853985 0.572622 BFGS: 44 15:57:20 -222.886239 0.559619 BFGS: 45 15:57:20 -222.916611 0.546483 BFGS: 46 15:57:20 -222.945165 0.533210 BFGS: 47 15:57:20 -222.971964 0.519801 BFGS: 48 15:57:20 -222.997072 0.506252 BFGS: 49 15:57:20 -223.020554 0.492561 BFGS: 50 15:57:20 -223.042476 0.478724 BFGS: 51 15:57:20 -223.062903 0.464735 BFGS: 52 15:57:20 -223.081903 0.450588 BFGS: 53 15:57:20 -223.099544 0.436273 BFGS: 54 15:57:20 -223.115893 0.421780 BFGS: 55 15:57:21 -223.131022 0.407096 BFGS: 56 15:57:21 -223.145002 0.392203 BFGS: 57 15:57:21 -223.157907 0.377082 BFGS: 58 15:57:21 -223.169815 0.361708 BFGS: 59 15:57:22 -223.180807 0.346049 BFGS: 60 15:57:22 -223.190966 0.330065 BFGS: 61 15:57:22 -223.200381 0.313699 BFGS: 62 15:57:23 -223.209148 0.296878 BFGS: 63 15:57:23 -223.217370 0.279512 BFGS: 64 15:57:24 -223.225158 0.261489 BFGS: 65 15:57:24 -223.232640 0.242665 BFGS: 66 15:57:24 -223.239966 0.222849 BFGS: 67 15:57:24 -223.247313 0.212359 BFGS: 68 15:57:24 -223.254902 0.202254 BFGS: 69 15:57:25 -223.263021 0.188346 BFGS: 70 15:57:25 -223.272078 0.169145 BFGS: 71 15:57:25 -223.282730 0.141601 BFGS: 72 15:57:26 -223.296306 0.128483 BFGS: 73 15:57:26 -223.307211 0.143520 BFGS: 74 15:57:26 -223.316514 0.141044 BFGS: 75 15:57:27 -223.324613 0.122368 BFGS: 76 15:57:27 -223.329567 0.092977 BFGS: 77 15:57:27 -223.331965 0.062982 BFGS: 78 15:57:28 -223.333548 0.044385 BFGS: 79 15:57:28 -223.335965 0.035509 BFGS: 80 15:57:28 -223.338161 0.035718 BFGS: 81 15:57:29 -223.339641 0.035937 BFGS: 82 15:57:29 -223.340420 0.035422 BFGS: 83 15:57:29 -223.340728 0.034237 BFGS: 84 15:57:30 -223.341266 0.030950 BFGS: 85 15:57:30 -223.342065 0.032309 BFGS: 86 15:57:30 -223.343187 0.035919 BFGS: 87 15:57:31 -223.344249 0.042291 BFGS: 88 15:57:31 -223.345098 0.036671 BFGS: 89 15:57:31 -223.345794 0.022471 BFGS: 90 15:57:32 -223.346289 0.011068 BFGS: 91 15:57:32 -223.346472 0.003818 BFGS: 92 15:57:33 -223.346499 0.001491 BFGS: 93 15:57:33 -223.346500 0.000395 BFGS: 94 15:57:34 -223.346500 0.000103 BFGS: 95 15:57:34 -223.346500 0.000034 BFGS: 96 15:57:34 -223.346500 0.000012 BFGS: 97 15:57:35 -223.346500 0.000003 BFGS: 98 15:57:35 -223.346500 0.000000 BFGS: 99 15:57:35 -223.346500 0.000000 BFGS: 100 15:57:36 -223.346500 0.000000 BFGS: 101 15:57:36 -223.346500 0.000000 BFGS: 102 15:57:36 -223.346500 0.000000 Minimization converged after 102 steps. Maximum force component: 7.724273090361132e-09 eV/Angstrom Maximum stress component: 4.349468942507736e-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', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.01737815e-01 4.98262185e-01 5.78605177e-01] [5.01737815e-01 3.47563072e-03 5.78605177e-01] [9.96524369e-01 4.98262185e-01 5.78605177e-01] [4.98262185e-01 5.01737815e-01 4.21394823e-01] [3.47563072e-03 5.01737815e-01 4.21394823e-01] [4.98262185e-01 9.96524369e-01 4.21394823e-01] [1.68404482e-01 8.31595518e-01 9.11938510e-01] [1.68404482e-01 3.36808964e-01 9.11938510e-01] [6.63191036e-01 8.31595518e-01 9.11938510e-01] [1.64928851e-01 8.35071149e-01 7.54728156e-01] [6.70142297e-01 8.35071149e-01 7.54728156e-01] [1.64928851e-01 3.29857703e-01 7.54728156e-01] [8.35071149e-01 1.64928851e-01 2.45271844e-01] [8.35071149e-01 6.70142297e-01 2.45271844e-01] [3.29857703e-01 1.64928851e-01 2.45271844e-01] [8.31595518e-01 1.68404482e-01 8.80614896e-02] [3.36808964e-01 1.68404482e-01 8.80614896e-02] [8.31595518e-01 6.63191036e-01 8.80614896e-02] [0.00000000e+00 0.00000000e+00 1.65940662e-01] [1.00000000e+00 1.00000000e+00 8.34059338e-01] [6.66666667e-01 3.33333333e-01 4.99273996e-01] [6.66666667e-01 3.33333333e-01 1.67392671e-01] [3.33333333e-01 6.66666667e-01 8.32607329e-01] [3.33333333e-01 6.66666667e-01 5.00726004e-01] [1.00000000e+00 0.00000000e+00 3.55947043e-01] [1.00000000e+00 3.54888446e-17 6.44052957e-01] [6.66666667e-01 3.33333333e-01 6.89280376e-01] [6.66666667e-01 3.33333333e-01 9.77386291e-01] [3.33333333e-01 6.66666667e-01 2.26137092e-02] [3.33333333e-01 6.66666667e-01 3.10719624e-01] [1.00000000e+00 0.00000000e+00 4.59298224e-01] [1.00000000e+00 4.60111286e-17 5.40701776e-01] [6.66666667e-01 3.33333333e-01 7.92631558e-01] [6.66666667e-01 3.33333333e-01 8.74035109e-01] [3.33333333e-01 6.66666667e-01 1.25964891e-01] [3.33333333e-01 6.66666667e-01 2.07368442e-01]] cellpar = Cell([[5.329576147851499, -1.952067982776798e-19, -6.98865066867565e-18], [-2.66478807392575, 4.615548335443013, 1.0006847541811818e-15], [1.3359440963871674e-15, 6.496285220265556e-15, 25.22031551536749]]) forces = [[-1.45982440e-32 2.52849003e-32 -2.76323902e-30] [-5.83929759e-32 1.01139601e-31 1.65794341e-30] [-1.45982440e-32 2.52849003e-32 -2.21059121e-30] [-7.95238855e-10 4.59131367e-10 1.71145662e-09] [ 2.81698260e-25 -9.18262734e-10 1.71145662e-09] [ 7.95238855e-10 4.59131367e-10 1.71145662e-09] [ 7.95238855e-10 -4.59131367e-10 -1.71145662e-09] [-7.95238855e-10 -4.59131367e-10 -1.71145662e-09] [-4.19464575e-25 9.18262734e-10 -1.71145662e-09] [-7.95238855e-10 4.59131367e-10 1.71145662e-09] [ 3.50581418e-25 -9.18262734e-10 1.71145662e-09] [ 7.95238855e-10 4.59131367e-10 1.71145662e-09] [ 7.95238855e-10 -4.59131367e-10 -1.71145662e-09] [-7.95238855e-10 -4.59131367e-10 -1.71145662e-09] [-1.43931946e-25 9.18262734e-10 -1.71145662e-09] [-7.95238855e-10 4.59131367e-10 1.71145662e-09] [ 1.43931946e-25 -9.18262734e-10 1.71145662e-09] [ 7.95238855e-10 4.59131367e-10 1.71145662e-09] [ 7.95238855e-10 -4.59131367e-10 -1.71145662e-09] [-7.95238855e-10 -4.59131367e-10 -1.71145662e-09] [-1.09417527e-25 9.18262734e-10 -1.71145662e-09] [ 5.03415673e-26 2.44795182e-25 9.50360128e-10] [-5.03416184e-26 -2.44795043e-25 -9.50360128e-10] [ 5.03415235e-26 2.44795233e-25 9.50360128e-10] [-5.03414797e-26 -2.44795081e-25 -9.50360128e-10] [ 5.03415637e-26 2.44795176e-25 9.50360128e-10] [-5.03416111e-26 -2.44795056e-25 -9.50360128e-10] [-2.23346337e-26 -1.08606591e-25 -4.21639764e-10] [ 2.23346264e-26 1.08606572e-25 4.21639764e-10] [-2.23346593e-26 -1.08606603e-25 -4.21639764e-10] [ 2.23346520e-26 1.08606578e-25 4.21639764e-10] [-2.23346556e-26 -1.08606584e-25 -4.21639764e-10] [ 2.23346228e-26 1.08606578e-25 4.21639764e-10] [-4.09161901e-25 -1.98962945e-24 -7.72427309e-09] [ 4.09161923e-25 1.98962945e-24 7.72427309e-09] [-4.09161901e-25 -1.98962950e-24 -7.72427309e-09] [ 4.09161960e-25 1.98962945e-24 7.72427309e-09] [-4.09161947e-25 -1.98962945e-24 -7.72427309e-09] [ 4.09161879e-25 1.98962946e-24 7.72427309e-09]] stress = [ 1.46764728e-11 1.46764728e-11 -4.34946894e-11 2.17088570e-26 -2.87069776e-26 2.58787731e-30] energy per atom = -5.726833343565994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0