element(s): ['Mn'] AFLOW prototype label: A_cI58_217_ac2g Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3576', '0.17674192', '0.86113268', '0.45245414', '0.092385884', '0.7173459'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.17674192 0.17674192 0.17674192] [0.36113268 0.36113268 0.95245414] [0.09238588 0.09238588 0.7173459 ]] spacegroup = 217 cell = [[10.3576, 0, 0], [0, 10.3576, 0], [0, 0, 10.3576]] ========================================= Step Time Energy fmax BFGS: 0 20:41:25 -126.299057 2.420052 BFGS: 1 20:41:25 -126.578708 2.421545 BFGS: 2 20:41:26 -126.981662 2.423776 BFGS: 3 20:41:26 -127.383399 2.425834 BFGS: 4 20:41:27 -127.784153 2.427564 BFGS: 5 20:41:27 -128.184040 2.428889 BFGS: 6 20:41:27 -128.583107 2.429788 BFGS: 7 20:41:28 -128.981368 2.430271 BFGS: 8 20:41:28 -129.378822 2.430365 BFGS: 9 20:41:29 -129.775457 2.430107 BFGS: 10 20:41:29 -130.171265 2.429538 BFGS: 11 20:41:29 -130.566235 2.428686 BFGS: 12 20:41:30 -130.960352 2.427561 BFGS: 13 20:41:30 -131.353386 2.424983 BFGS: 14 20:41:30 -131.744664 2.421361 BFGS: 15 20:41:31 -132.134734 2.418777 BFGS: 16 20:41:31 -132.523960 2.416550 BFGS: 17 20:41:31 -132.912396 2.414340 BFGS: 18 20:41:32 -133.299965 2.412004 BFGS: 19 20:41:32 -133.686567 2.409503 BFGS: 20 20:41:32 -134.072126 2.406850 BFGS: 21 20:41:33 -134.456602 2.404027 BFGS: 22 20:41:33 -134.839957 2.400999 BFGS: 23 20:41:33 -135.222148 2.397742 BFGS: 24 20:41:34 -135.603126 2.394241 BFGS: 25 20:41:34 -135.982842 2.390489 BFGS: 26 20:41:35 -136.361245 2.386483 BFGS: 27 20:41:35 -136.738283 2.382224 BFGS: 28 20:41:35 -137.113907 2.377717 BFGS: 29 20:41:36 -137.488071 2.372970 BFGS: 30 20:41:36 -137.860727 2.367991 BFGS: 31 20:41:37 -138.231835 2.362788 BFGS: 32 20:41:37 -138.601354 2.357371 BFGS: 33 20:41:38 -138.969251 2.351750 BFGS: 34 20:41:38 -139.335492 2.345934 BFGS: 35 20:41:39 -139.700049 2.339933 BFGS: 36 20:41:39 -140.062898 2.333752 BFGS: 37 20:41:39 -140.424016 2.327392 BFGS: 38 20:41:40 -140.783383 2.320858 BFGS: 39 20:41:40 -141.140983 2.314152 BFGS: 40 20:41:40 -141.496802 2.307276 BFGS: 41 20:41:41 -141.850829 2.300233 BFGS: 42 20:41:41 -142.203055 2.293026 BFGS: 43 20:41:42 -142.553474 2.285657 BFGS: 44 20:41:42 -142.902081 2.278130 BFGS: 45 20:41:42 -143.248877 2.270446 BFGS: 46 20:41:43 -143.593856 2.262415 BFGS: 47 20:41:43 -143.936934 2.253945 BFGS: 48 20:41:43 -144.278131 2.245580 BFGS: 49 20:41:44 -144.617502 2.237231 BFGS: 50 20:41:44 -144.955085 2.228835 BFGS: 51 20:41:45 -145.290907 2.220348 BFGS: 52 20:41:45 -145.624985 2.211740 BFGS: 53 20:41:45 -145.957335 2.202989 BFGS: 54 20:41:46 -146.287966 2.194086 BFGS: 55 20:41:46 -146.616888 2.184969 BFGS: 56 20:41:46 -146.944098 2.175592 BFGS: 57 20:41:47 -147.269609 2.166094 BFGS: 58 20:41:47 -147.593431 2.156472 BFGS: 59 20:41:48 -147.915578 2.146722 BFGS: 60 20:41:48 -148.236062 2.136845 BFGS: 61 20:41:48 -148.554896 2.126838 BFGS: 62 20:41:49 -148.872096 2.116702 BFGS: 63 20:41:49 -149.187674 2.106438 BFGS: 64 20:41:50 -149.501647 2.096044 BFGS: 65 20:41:50 -149.814026 2.085519 BFGS: 66 20:41:50 -150.124826 2.074860 BFGS: 67 20:41:51 -150.434058 2.064064 BFGS: 68 20:41:51 -150.741734 2.053129 BFGS: 69 20:41:52 -151.047862 2.042055 BFGS: 70 20:41:52 -151.352451 2.030838 BFGS: 71 20:41:53 -151.655511 2.019478 BFGS: 72 20:41:53 -151.957045 2.007972 BFGS: 73 20:41:54 -152.257061 1.996321 BFGS: 74 20:41:54 -152.555561 1.984521 BFGS: 75 20:41:54 -152.852549 1.972572 BFGS: 76 20:41:55 -153.148025 1.960472 BFGS: 77 20:41:55 -153.441989 1.948220 BFGS: 78 20:41:55 -153.734441 1.935814 BFGS: 79 20:41:56 -154.025376 1.923254 BFGS: 80 20:41:56 -154.314792 1.910536 BFGS: 81 20:41:56 -154.602682 1.897660 BFGS: 82 20:41:57 -154.889040 1.884624 BFGS: 83 20:41:57 -155.173857 1.871425 BFGS: 84 20:41:58 -155.457124 1.858063 BFGS: 85 20:41:58 -155.738828 1.844535 BFGS: 86 20:41:58 -156.018959 1.830838 BFGS: 87 20:41:59 -156.297500 1.816970 BFGS: 88 20:41:59 -156.574437 1.802927 BFGS: 89 20:41:59 -156.849753 1.788708 BFGS: 90 20:41:59 -157.123427 1.774309 BFGS: 91 20:42:00 -157.395441 1.759727 BFGS: 92 20:42:00 -157.665772 1.744959 BFGS: 93 20:42:00 -157.934396 1.730002 BFGS: 94 20:42:01 -158.201289 1.714853 BFGS: 95 20:42:01 -158.466423 1.699500 BFGS: 96 20:42:02 -158.729770 1.683953 BFGS: 97 20:42:02 -158.991300 1.668204 BFGS: 98 20:42:02 -159.250981 1.652247 BFGS: 99 20:42:03 -159.508781 1.636079 BFGS: 100 20:42:03 -159.764664 1.619695 BFGS: 101 20:42:03 -160.018595 1.603090 BFGS: 102 20:42:04 -160.270534 1.586262 BFGS: 103 20:42:04 -160.520443 1.569205 BFGS: 104 20:42:05 -160.768280 1.551917 BFGS: 105 20:42:05 -161.014003 1.534394 BFGS: 106 20:42:05 -161.257567 1.516632 BFGS: 107 20:42:06 -161.498927 1.498626 BFGS: 108 20:42:06 -161.738035 1.480374 BFGS: 109 20:42:06 -161.974841 1.461871 BFGS: 110 20:42:07 -162.209296 1.443112 BFGS: 111 20:42:07 -162.441347 1.424095 BFGS: 112 20:42:07 -162.670940 1.404814 BFGS: 113 20:42:08 -162.898019 1.385266 BFGS: 114 20:42:08 -163.122528 1.365446 BFGS: 115 20:42:09 -163.344407 1.345346 BFGS: 116 20:42:09 -163.563588 1.324867 BFGS: 117 20:42:09 -163.779985 1.304096 BFGS: 118 20:42:10 -163.993543 1.283084 BFGS: 119 20:42:10 -164.204204 1.261806 BFGS: 120 20:42:10 -164.411907 1.240246 BFGS: 121 20:42:11 -164.616587 1.218389 BFGS: 122 20:42:11 -164.818173 1.196221 BFGS: 123 20:42:11 -165.016593 1.173733 BFGS: 124 20:42:12 -165.211771 1.150918 BFGS: 125 20:42:12 -165.403631 1.127767 BFGS: 126 20:42:13 -165.592092 1.104277 BFGS: 127 20:42:13 -165.777074 1.080441 BFGS: 128 20:42:13 -165.958494 1.056257 BFGS: 129 20:42:14 -166.136269 1.031719 BFGS: 130 20:42:14 -166.310315 1.006824 BFGS: 131 20:42:14 -166.480546 0.981569 BFGS: 132 20:42:15 -166.646875 0.955950 BFGS: 133 20:42:15 -166.809216 0.929963 BFGS: 134 20:42:15 -166.967479 0.903601 BFGS: 135 20:42:16 -167.121576 0.876861 BFGS: 136 20:42:16 -167.271415 0.849737 BFGS: 137 20:42:17 -167.416904 0.822225 BFGS: 138 20:42:17 -167.557951 0.794320 BFGS: 139 20:42:17 -167.694462 0.766016 BFGS: 140 20:42:18 -167.826343 0.737310 BFGS: 141 20:42:18 -167.953498 0.708196 BFGS: 142 20:42:18 -168.075830 0.678640 BFGS: 143 20:42:19 -168.193233 0.648658 BFGS: 144 20:42:19 -168.305613 0.618281 BFGS: 145 20:42:19 -168.412878 0.587494 BFGS: 146 20:42:20 -168.514933 0.556287 BFGS: 147 20:42:20 -168.611681 0.524650 BFGS: 148 20:42:21 -168.703023 0.492576 BFGS: 149 20:42:21 -168.788861 0.460060 BFGS: 150 20:42:21 -168.869093 0.427097 BFGS: 151 20:42:22 -168.943620 0.393685 BFGS: 152 20:42:22 -169.012340 0.359820 BFGS: 153 20:42:22 -169.075155 0.325502 BFGS: 154 20:42:23 -169.131963 0.290730 BFGS: 155 20:42:23 -169.182666 0.255504 BFGS: 156 20:42:23 -169.227164 0.219825 BFGS: 157 20:42:24 -169.265359 0.183696 BFGS: 158 20:42:24 -169.297156 0.147121 BFGS: 159 20:42:25 -169.322461 0.110111 BFGS: 160 20:42:25 -169.341184 0.072682 BFGS: 161 20:42:25 -169.353249 0.034872 BFGS: 162 20:42:26 -169.358625 0.026094 BFGS: 163 20:42:26 -169.359146 0.024697 BFGS: 164 20:42:26 -169.359591 0.022303 BFGS: 165 20:42:27 -169.360731 0.020218 BFGS: 166 20:42:27 -169.361527 0.014986 BFGS: 167 20:42:27 -169.361865 0.012747 BFGS: 168 20:42:28 -169.361928 0.011963 BFGS: 169 20:42:28 -169.361958 0.009713 BFGS: 170 20:42:28 -169.361996 0.005226 BFGS: 171 20:42:29 -169.362021 0.003515 BFGS: 172 20:42:29 -169.362031 0.002550 BFGS: 173 20:42:30 -169.362034 0.002144 BFGS: 174 20:42:30 -169.362037 0.001788 BFGS: 175 20:42:30 -169.362041 0.001406 BFGS: 176 20:42:31 -169.362042 0.001112 BFGS: 177 20:42:31 -169.362043 0.000906 BFGS: 178 20:42:31 -169.362043 0.000676 BFGS: 179 20:42:32 -169.362043 0.000320 BFGS: 180 20:42:32 -169.362043 0.000176 BFGS: 181 20:42:32 -169.362044 0.000114 BFGS: 182 20:42:33 -169.362044 0.000067 BFGS: 183 20:42:33 -169.362044 0.000026 BFGS: 184 20:42:33 -169.362044 0.000009 BFGS: 185 20:42:34 -169.362044 0.000002 BFGS: 186 20:42:34 -169.362044 0.000000 BFGS: 187 20:42:35 -169.362044 0.000000 BFGS: 188 20:42:35 -169.362044 0.000000 Minimization converged after 188 steps. Maximum force component: 1.0292414540637494e-09 eV/Angstrom Maximum stress component: 3.9391482782041226e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[4.62053418e-33 4.62223187e-33 4.62223187e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.74953628e-01 1.74953628e-01 1.74953628e-01] [8.25046372e-01 8.25046372e-01 1.74953628e-01] [8.25046372e-01 1.74953628e-01 8.25046372e-01] [1.74953628e-01 8.25046372e-01 8.25046372e-01] [6.74953628e-01 6.74953628e-01 6.74953628e-01] [3.25046372e-01 3.25046372e-01 6.74953628e-01] [3.25046372e-01 6.74953628e-01 3.25046372e-01] [6.74953628e-01 3.25046372e-01 3.25046372e-01] [3.51931781e-01 3.51931781e-01 9.72734151e-01] [6.48068219e-01 6.48068219e-01 9.72734151e-01] [6.48068219e-01 3.51931781e-01 2.72658489e-02] [3.51931781e-01 6.48068219e-01 2.72658489e-02] [9.72734151e-01 3.51931781e-01 3.51931781e-01] [9.72734151e-01 6.48068219e-01 6.48068219e-01] [2.72658489e-02 6.48068219e-01 3.51931781e-01] [2.72658489e-02 3.51931781e-01 6.48068219e-01] [3.51931781e-01 9.72734151e-01 3.51931781e-01] [6.48068219e-01 9.72734151e-01 6.48068219e-01] [3.51931781e-01 2.72658489e-02 6.48068219e-01] [6.48068219e-01 2.72658489e-02 3.51931781e-01] [8.51931781e-01 8.51931781e-01 4.72734151e-01] [1.48068219e-01 1.48068219e-01 4.72734151e-01] [1.48068219e-01 8.51931781e-01 5.27265849e-01] [8.51931781e-01 1.48068219e-01 5.27265849e-01] [4.72734151e-01 8.51931781e-01 8.51931781e-01] [4.72734151e-01 1.48068219e-01 1.48068219e-01] [5.27265849e-01 1.48068219e-01 8.51931781e-01] [5.27265849e-01 8.51931781e-01 1.48068219e-01] [8.51931781e-01 4.72734151e-01 8.51931781e-01] [1.48068219e-01 4.72734151e-01 1.48068219e-01] [8.51931781e-01 5.27265849e-01 1.48068219e-01] [1.48068219e-01 5.27265849e-01 8.51931781e-01] [8.73853765e-02 8.73853765e-02 7.20874797e-01] [9.12614624e-01 9.12614624e-01 7.20874797e-01] [9.12614624e-01 8.73853765e-02 2.79125203e-01] [8.73853765e-02 9.12614624e-01 2.79125203e-01] [7.20874797e-01 8.73853765e-02 8.73853765e-02] [7.20874797e-01 9.12614624e-01 9.12614624e-01] [2.79125203e-01 9.12614624e-01 8.73853765e-02] [2.79125203e-01 8.73853765e-02 9.12614624e-01] [8.73853765e-02 7.20874797e-01 8.73853765e-02] [9.12614624e-01 7.20874797e-01 9.12614624e-01] [8.73853765e-02 2.79125203e-01 9.12614624e-01] [9.12614624e-01 2.79125203e-01 8.73853765e-02] [5.87385376e-01 5.87385376e-01 2.20874797e-01] [4.12614624e-01 4.12614624e-01 2.20874797e-01] [4.12614624e-01 5.87385376e-01 7.79125203e-01] [5.87385376e-01 4.12614624e-01 7.79125203e-01] [2.20874797e-01 5.87385376e-01 5.87385376e-01] [2.20874797e-01 4.12614624e-01 4.12614624e-01] [7.79125203e-01 4.12614624e-01 5.87385376e-01] [7.79125203e-01 5.87385376e-01 4.12614624e-01] [5.87385376e-01 2.20874797e-01 5.87385376e-01] [4.12614624e-01 2.20874797e-01 4.12614624e-01] [5.87385376e-01 7.79125203e-01 4.12614624e-01] [4.12614624e-01 7.79125203e-01 5.87385376e-01]] cellpar = Cell([[8.913221351905053, 5.743728900766011e-32, 1.4995193695743282e-32], [9.681211870804594e-32, 8.913221351905053, 8.204305408840505e-18], [4.349248473478195e-32, 8.204305408840537e-18, 8.913221351905053]]) forces = [[ 7.32426236e-32 7.32426236e-32 7.32426236e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.25676223e-10 9.25676223e-10 9.25676223e-10] [-9.25676223e-10 -9.25676223e-10 9.25676223e-10] [-9.25676223e-10 9.25676223e-10 -9.25676223e-10] [ 9.25676223e-10 -9.25676223e-10 -9.25676223e-10] [ 9.25676223e-10 9.25676223e-10 9.25676223e-10] [-9.25676223e-10 -9.25676223e-10 9.25676223e-10] [-9.25676223e-10 9.25676223e-10 -9.25676223e-10] [ 9.25676223e-10 -9.25676223e-10 -9.25676223e-10] [-2.77830929e-10 -2.77830929e-10 8.77534645e-10] [ 2.77830929e-10 2.77830929e-10 8.77534645e-10] [ 2.77830929e-10 -2.77830929e-10 -8.77534645e-10] [-2.77830929e-10 2.77830929e-10 -8.77534645e-10] [ 8.77534645e-10 -2.77830929e-10 -2.77830929e-10] [ 8.77534645e-10 2.77830929e-10 2.77830929e-10] [-8.77534645e-10 2.77830929e-10 -2.77830929e-10] [-8.77534645e-10 -2.77830929e-10 2.77830929e-10] [-2.77830929e-10 8.77534645e-10 -2.77830929e-10] [ 2.77830929e-10 8.77534645e-10 2.77830929e-10] [-2.77830929e-10 -8.77534645e-10 2.77830929e-10] [ 2.77830929e-10 -8.77534645e-10 -2.77830929e-10] [-2.77830929e-10 -2.77830929e-10 8.77534645e-10] [ 2.77830929e-10 2.77830929e-10 8.77534645e-10] [ 2.77830929e-10 -2.77830929e-10 -8.77534645e-10] [-2.77830929e-10 2.77830929e-10 -8.77534645e-10] [ 8.77534645e-10 -2.77830929e-10 -2.77830929e-10] [ 8.77534645e-10 2.77830929e-10 2.77830929e-10] [-8.77534645e-10 2.77830929e-10 -2.77830929e-10] [-8.77534645e-10 -2.77830929e-10 2.77830929e-10] [-2.77830929e-10 8.77534645e-10 -2.77830929e-10] [ 2.77830929e-10 8.77534645e-10 2.77830929e-10] [-2.77830929e-10 -8.77534645e-10 2.77830929e-10] [ 2.77830929e-10 -8.77534645e-10 -2.77830929e-10] [ 1.02015320e-09 1.02015320e-09 -1.02924145e-09] [-1.02015320e-09 -1.02015320e-09 -1.02924145e-09] [-1.02015320e-09 1.02015320e-09 1.02924145e-09] [ 1.02015320e-09 -1.02015320e-09 1.02924145e-09] [-1.02924145e-09 1.02015320e-09 1.02015320e-09] [-1.02924145e-09 -1.02015320e-09 -1.02015320e-09] [ 1.02924145e-09 -1.02015320e-09 1.02015320e-09] [ 1.02924145e-09 1.02015320e-09 -1.02015320e-09] [ 1.02015320e-09 -1.02924145e-09 1.02015320e-09] [-1.02015320e-09 -1.02924145e-09 -1.02015320e-09] [ 1.02015320e-09 1.02924145e-09 -1.02015320e-09] [-1.02015320e-09 1.02924145e-09 1.02015320e-09] [ 1.02015320e-09 1.02015320e-09 -1.02924145e-09] [-1.02015320e-09 -1.02015320e-09 -1.02924145e-09] [-1.02015320e-09 1.02015320e-09 1.02924145e-09] [ 1.02015320e-09 -1.02015320e-09 1.02924145e-09] [-1.02924145e-09 1.02015320e-09 1.02015320e-09] [-1.02924145e-09 -1.02015320e-09 -1.02015320e-09] [ 1.02924145e-09 -1.02015320e-09 1.02015320e-09] [ 1.02924145e-09 1.02015320e-09 -1.02015320e-09] [ 1.02015320e-09 -1.02924145e-09 1.02015320e-09] [-1.02015320e-09 -1.02924145e-09 -1.02015320e-09] [ 1.02015320e-09 1.02924145e-09 -1.02015320e-09] [-1.02015320e-09 1.02924145e-09 1.02015320e-09]] stress = [ 3.93914828e-11 3.93914828e-11 3.93914828e-11 -5.18808308e-27 8.27465325e-34 2.22650378e-51] energy per atom = -2.9200352333382322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0