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 19:51:45 -212.941164 2.716566 BFGS: 1 19:51:45 -214.545322 1.901945 BFGS: 2 19:51:45 -216.084390 1.637424 BFGS: 3 19:51:45 -217.330006 1.489333 BFGS: 4 19:51:45 -218.347703 1.256153 BFGS: 5 19:51:45 -219.138634 1.059377 BFGS: 6 19:51:45 -219.663754 0.968152 BFGS: 7 19:51:45 -219.987089 0.960466 BFGS: 8 19:51:45 -220.189560 0.985287 BFGS: 9 19:51:45 -220.342443 0.995241 BFGS: 10 19:51:45 -220.486241 0.994898 BFGS: 11 19:51:46 -220.631690 0.986391 BFGS: 12 19:51:46 -220.775504 0.970476 BFGS: 13 19:51:46 -220.901932 0.950122 BFGS: 14 19:51:46 -221.013405 0.928524 BFGS: 15 19:51:46 -221.114281 0.908828 BFGS: 16 19:51:46 -221.207461 0.892330 BFGS: 17 19:51:46 -221.294350 0.878324 BFGS: 18 19:51:46 -221.376704 0.865668 BFGS: 19 19:51:46 -221.456245 0.853685 BFGS: 20 19:51:46 -221.534070 0.851939 BFGS: 21 19:51:46 -221.610698 0.851618 BFGS: 22 19:51:46 -221.686298 0.844660 BFGS: 23 19:51:46 -221.760845 0.832627 BFGS: 24 19:51:46 -221.834218 0.816622 BFGS: 25 19:51:46 -221.906253 0.797473 BFGS: 26 19:51:46 -221.976773 0.775817 BFGS: 27 19:51:46 -222.045605 0.763740 BFGS: 28 19:51:46 -222.112591 0.752558 BFGS: 29 19:51:46 -222.177596 0.741317 BFGS: 30 19:51:46 -222.240508 0.730004 BFGS: 31 19:51:46 -222.301238 0.718605 BFGS: 32 19:51:46 -222.359723 0.707109 BFGS: 33 19:51:46 -222.415922 0.695505 BFGS: 34 19:51:46 -222.469815 0.683784 BFGS: 35 19:51:46 -222.521395 0.671943 BFGS: 36 19:51:47 -222.570673 0.659976 BFGS: 37 19:51:47 -222.617671 0.647883 BFGS: 38 19:51:47 -222.662419 0.635662 BFGS: 39 19:51:47 -222.704957 0.623313 BFGS: 40 19:51:47 -222.745330 0.610835 BFGS: 41 19:51:47 -222.783589 0.598229 BFGS: 42 19:51:47 -222.819788 0.585491 BFGS: 43 19:51:47 -222.853985 0.572622 BFGS: 44 19:51:47 -222.886239 0.559619 BFGS: 45 19:51:47 -222.916611 0.546483 BFGS: 46 19:51:47 -222.945165 0.533210 BFGS: 47 19:51:47 -222.971964 0.519801 BFGS: 48 19:51:47 -222.997072 0.506252 BFGS: 49 19:51:47 -223.020554 0.492561 BFGS: 50 19:51:47 -223.042476 0.478724 BFGS: 51 19:51:47 -223.062903 0.464735 BFGS: 52 19:51:47 -223.081903 0.450588 BFGS: 53 19:51:47 -223.099544 0.436273 BFGS: 54 19:51:47 -223.115893 0.421780 BFGS: 55 19:51:47 -223.131022 0.407096 BFGS: 56 19:51:47 -223.145002 0.392203 BFGS: 57 19:51:47 -223.157907 0.377082 BFGS: 58 19:51:47 -223.169815 0.361708 BFGS: 59 19:51:47 -223.180807 0.346049 BFGS: 60 19:51:47 -223.190966 0.330065 BFGS: 61 19:51:47 -223.200381 0.313699 BFGS: 62 19:51:48 -223.209148 0.296878 BFGS: 63 19:51:48 -223.217370 0.279512 BFGS: 64 19:51:48 -223.225158 0.261489 BFGS: 65 19:51:48 -223.232640 0.242665 BFGS: 66 19:51:48 -223.239966 0.222849 BFGS: 67 19:51:48 -223.247313 0.212359 BFGS: 68 19:51:48 -223.254902 0.202254 BFGS: 69 19:51:48 -223.263021 0.188346 BFGS: 70 19:51:48 -223.272078 0.169145 BFGS: 71 19:51:48 -223.282730 0.141601 BFGS: 72 19:51:48 -223.296306 0.128483 BFGS: 73 19:51:48 -223.307211 0.143520 BFGS: 74 19:51:48 -223.316514 0.141044 BFGS: 75 19:51:48 -223.324613 0.122368 BFGS: 76 19:51:48 -223.329567 0.092977 BFGS: 77 19:51:48 -223.331965 0.062982 BFGS: 78 19:51:48 -223.333548 0.044385 BFGS: 79 19:51:48 -223.335965 0.035509 BFGS: 80 19:51:48 -223.338161 0.035718 BFGS: 81 19:51:48 -223.339641 0.035937 BFGS: 82 19:51:48 -223.340420 0.035422 BFGS: 83 19:51:48 -223.340728 0.034237 BFGS: 84 19:51:48 -223.341266 0.030950 BFGS: 85 19:51:48 -223.342065 0.032309 BFGS: 86 19:51:48 -223.343187 0.035919 BFGS: 87 19:51:48 -223.344249 0.042291 BFGS: 88 19:51:48 -223.345098 0.036671 BFGS: 89 19:51:48 -223.345794 0.022471 BFGS: 90 19:51:48 -223.346289 0.011068 BFGS: 91 19:51:48 -223.346472 0.003818 BFGS: 92 19:51:49 -223.346499 0.001491 BFGS: 93 19:51:49 -223.346500 0.000395 BFGS: 94 19:51:49 -223.346500 0.000103 BFGS: 95 19:51:49 -223.346500 0.000034 BFGS: 96 19:51:49 -223.346500 0.000012 BFGS: 97 19:51:49 -223.346500 0.000003 BFGS: 98 19:51:49 -223.346500 0.000000 BFGS: 99 19:51:49 -223.346500 0.000000 BFGS: 100 19:51:49 -223.346500 0.000000 BFGS: 101 19:51:49 -223.346500 0.000000 BFGS: 102 19:51:49 -223.346500 0.000000 Minimization converged after 102 steps. Maximum force component: 7.724261053114934e-09 eV/Angstrom Maximum stress component: 4.3493994364013904e-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([[5.329576147851501, 1.0076022228332017e-16, -6.988650668683607e-18], [-2.664788073925751, 4.615548335443013, 1.0006847541811254e-15], [1.3359440963871035e-15, 6.496285220265018e-15, 25.220315515367496]]) forces = [[ 6.56920979e-32 -1.01139601e-31 -2.19373791e-47] [ 2.91964879e-32 -5.05698005e-32 -1.09639039e-47] [ 6.56920979e-32 -1.01139601e-31 -2.19373791e-47] [-7.95251472e-10 4.59138651e-10 1.71146324e-09] [ 2.79145092e-25 -9.18277303e-10 1.71146324e-09] [ 7.95251472e-10 4.59138651e-10 1.71146324e-09] [ 7.95251472e-10 -4.59138651e-10 -1.71146324e-09] [-7.95251472e-10 -4.59138651e-10 -1.71146324e-09] [-4.17057088e-25 9.18277303e-10 -1.71146324e-09] [-7.95251472e-10 4.59138651e-10 1.71146324e-09] [ 3.48173931e-25 -9.18277303e-10 1.71146324e-09] [ 7.95251472e-10 4.59138651e-10 1.71146324e-09] [ 7.95251472e-10 -4.59138651e-10 -1.71146324e-09] [-7.95251472e-10 -4.59138651e-10 -1.71146324e-09] [-2.10261935e-25 9.18277303e-10 -1.71146324e-09] [-7.95251472e-10 4.59138651e-10 1.71146324e-09] [ 1.07010040e-25 -9.18277303e-10 1.71146324e-09] [ 7.95251472e-10 4.59138651e-10 1.71146324e-09] [ 7.95251472e-10 -4.59138651e-10 -1.71146324e-09] [-7.95251472e-10 -4.59138651e-10 -1.71146324e-09] [-2.79290773e-25 9.18277303e-10 -1.71146324e-09] [ 5.03416039e-26 2.44795573e-25 9.50361644e-10] [-5.03415236e-26 -2.44795547e-25 -9.50361644e-10] [ 5.03415017e-26 2.44795573e-25 9.50361644e-10] [-5.03414725e-26 -2.44795573e-25 -9.50361644e-10] [ 5.03415856e-26 2.44795573e-25 9.50361644e-10] [-5.03415163e-26 -2.44795547e-25 -9.50361644e-10] [-2.23345461e-26 -1.08606028e-25 -4.21637628e-10] [ 2.23345461e-26 1.08606028e-25 4.21637628e-10] [-2.23345461e-26 -1.08606028e-25 -4.21637628e-10] [ 2.23345461e-26 1.08606028e-25 4.21637628e-10] [-2.23345461e-26 -1.08606028e-25 -4.21637628e-10] [ 2.23345461e-26 1.08606028e-25 4.21637628e-10] [-4.09161472e-25 -1.98962627e-24 -7.72426105e-09] [ 4.09161464e-25 1.98962626e-24 7.72426105e-09] [-4.09161439e-25 -1.98962629e-24 -7.72426105e-09] [ 4.09161453e-25 1.98962624e-24 7.72426105e-09] [-4.09161443e-25 -1.98962633e-24 -7.72426105e-09] [ 4.09161435e-25 1.98962628e-24 7.72426105e-09]] stress = [ 1.46769767e-11 1.46769767e-11 -4.34939944e-11 2.17083199e-26 -2.87065580e-26 2.27621523e-29] energy per atom = -5.726833343565997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0