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 17:04:51 -212.941164 2.7166 BFGS: 1 17:04:52 -214.545322 1.9019 BFGS: 2 17:04:52 -216.084390 1.6374 BFGS: 3 17:04:52 -217.330006 1.4893 BFGS: 4 17:04:52 -218.347703 1.2562 BFGS: 5 17:04:52 -219.138634 1.0594 BFGS: 6 17:04:52 -219.663754 0.9682 BFGS: 7 17:04:52 -219.987089 0.9605 BFGS: 8 17:04:52 -220.189560 0.9853 BFGS: 9 17:04:52 -220.342443 0.9952 BFGS: 10 17:04:52 -220.486241 0.9949 BFGS: 11 17:04:52 -220.631690 0.9864 BFGS: 12 17:04:52 -220.775504 0.9705 BFGS: 13 17:04:52 -220.901932 0.9501 BFGS: 14 17:04:52 -221.013405 0.9285 BFGS: 15 17:04:52 -221.114281 0.9088 BFGS: 16 17:04:53 -221.207461 0.8923 BFGS: 17 17:04:53 -221.294350 0.8783 BFGS: 18 17:04:53 -221.376704 0.8657 BFGS: 19 17:04:53 -221.456245 0.8537 BFGS: 20 17:04:53 -221.534070 0.8519 BFGS: 21 17:04:53 -221.610698 0.8516 BFGS: 22 17:04:53 -221.686298 0.8447 BFGS: 23 17:04:53 -221.760845 0.8326 BFGS: 24 17:04:53 -221.834218 0.8166 BFGS: 25 17:04:53 -221.906253 0.7975 BFGS: 26 17:04:53 -221.976773 0.7758 BFGS: 27 17:04:53 -222.045605 0.7637 BFGS: 28 17:04:53 -222.112591 0.7526 BFGS: 29 17:04:53 -222.177596 0.7413 BFGS: 30 17:04:54 -222.240508 0.7300 BFGS: 31 17:04:54 -222.301238 0.7186 BFGS: 32 17:04:54 -222.359723 0.7071 BFGS: 33 17:04:54 -222.415922 0.6955 BFGS: 34 17:04:54 -222.469815 0.6838 BFGS: 35 17:04:54 -222.521395 0.6719 BFGS: 36 17:04:54 -222.570673 0.6600 BFGS: 37 17:04:54 -222.617671 0.6479 BFGS: 38 17:04:54 -222.662419 0.6357 BFGS: 39 17:04:54 -222.704957 0.6233 BFGS: 40 17:04:54 -222.745330 0.6108 BFGS: 41 17:04:54 -222.783589 0.5982 BFGS: 42 17:04:54 -222.819788 0.5855 BFGS: 43 17:04:54 -222.853985 0.5726 BFGS: 44 17:04:54 -222.886239 0.5596 BFGS: 45 17:04:54 -222.916611 0.5465 BFGS: 46 17:04:55 -222.945165 0.5332 BFGS: 47 17:04:55 -222.971964 0.5198 BFGS: 48 17:04:55 -222.997072 0.5063 BFGS: 49 17:04:55 -223.020554 0.4926 BFGS: 50 17:04:55 -223.042476 0.4787 BFGS: 51 17:04:55 -223.062903 0.4647 BFGS: 52 17:04:55 -223.081903 0.4506 BFGS: 53 17:04:55 -223.099544 0.4363 BFGS: 54 17:04:55 -223.115893 0.4218 BFGS: 55 17:04:55 -223.131022 0.4071 BFGS: 56 17:04:55 -223.145002 0.3922 BFGS: 57 17:04:55 -223.157907 0.3771 BFGS: 58 17:04:55 -223.169815 0.3617 BFGS: 59 17:04:55 -223.180807 0.3460 BFGS: 60 17:04:55 -223.190966 0.3301 BFGS: 61 17:04:55 -223.200381 0.3137 BFGS: 62 17:04:55 -223.209148 0.2969 BFGS: 63 17:04:55 -223.217370 0.2795 BFGS: 64 17:04:56 -223.225158 0.2615 BFGS: 65 17:04:56 -223.232640 0.2427 BFGS: 66 17:04:56 -223.239966 0.2228 BFGS: 67 17:04:56 -223.247313 0.2124 BFGS: 68 17:04:56 -223.254902 0.2023 BFGS: 69 17:04:56 -223.263021 0.1883 BFGS: 70 17:04:56 -223.272078 0.1691 BFGS: 71 17:04:56 -223.282730 0.1416 BFGS: 72 17:04:56 -223.296306 0.1285 BFGS: 73 17:04:56 -223.307211 0.1435 BFGS: 74 17:04:56 -223.316514 0.1410 BFGS: 75 17:04:56 -223.324613 0.1224 BFGS: 76 17:04:56 -223.329567 0.0930 BFGS: 77 17:04:57 -223.331965 0.0630 BFGS: 78 17:04:57 -223.333548 0.0444 BFGS: 79 17:04:57 -223.335965 0.0355 BFGS: 80 17:04:57 -223.338161 0.0357 BFGS: 81 17:04:57 -223.339641 0.0359 BFGS: 82 17:04:57 -223.340420 0.0354 BFGS: 83 17:04:57 -223.340728 0.0342 BFGS: 84 17:04:57 -223.341266 0.0310 BFGS: 85 17:04:57 -223.342065 0.0323 BFGS: 86 17:04:57 -223.343187 0.0359 BFGS: 87 17:04:57 -223.344249 0.0423 BFGS: 88 17:04:57 -223.345098 0.0367 BFGS: 89 17:04:57 -223.345794 0.0225 BFGS: 90 17:04:57 -223.346289 0.0111 BFGS: 91 17:04:58 -223.346472 0.0038 BFGS: 92 17:04:58 -223.346499 0.0015 BFGS: 93 17:04:58 -223.346500 0.0004 BFGS: 94 17:04:58 -223.346500 0.0001 BFGS: 95 17:04:58 -223.346500 0.0000 BFGS: 96 17:04:58 -223.346500 0.0000 BFGS: 97 17:04:58 -223.346500 0.0000 BFGS: 98 17:04:58 -223.346500 0.0000 BFGS: 99 17:04:58 -223.346500 0.0000 BFGS: 100 17:04:58 -223.346500 0.0000 BFGS: 101 17:04:58 -223.346500 0.0000 BFGS: 102 17:04:58 -223.346500 0.0000 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