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 17:20:04 -126.299057 2.420052 BFGS: 1 17:20:04 -126.578708 2.421545 BFGS: 2 17:20:05 -126.981662 2.423776 BFGS: 3 17:20:05 -127.383399 2.425834 BFGS: 4 17:20:05 -127.784153 2.427564 BFGS: 5 17:20:06 -128.184040 2.428889 BFGS: 6 17:20:06 -128.583107 2.429788 BFGS: 7 17:20:06 -128.981368 2.430271 BFGS: 8 17:20:07 -129.378822 2.430365 BFGS: 9 17:20:07 -129.775457 2.430107 BFGS: 10 17:20:07 -130.171265 2.429538 BFGS: 11 17:20:08 -130.566235 2.428686 BFGS: 12 17:20:08 -130.960352 2.427561 BFGS: 13 17:20:08 -131.353386 2.424983 BFGS: 14 17:20:08 -131.744664 2.421361 BFGS: 15 17:20:08 -132.134734 2.418777 BFGS: 16 17:20:08 -132.523960 2.416550 BFGS: 17 17:20:09 -132.912396 2.414340 BFGS: 18 17:20:09 -133.299965 2.412004 BFGS: 19 17:20:09 -133.686567 2.409503 BFGS: 20 17:20:09 -134.072126 2.406850 BFGS: 21 17:20:09 -134.456602 2.404027 BFGS: 22 17:20:09 -134.839957 2.400999 BFGS: 23 17:20:09 -135.222148 2.397742 BFGS: 24 17:20:09 -135.603126 2.394241 BFGS: 25 17:20:09 -135.982842 2.390489 BFGS: 26 17:20:09 -136.361245 2.386483 BFGS: 27 17:20:10 -136.738283 2.382224 BFGS: 28 17:20:10 -137.113907 2.377717 BFGS: 29 17:20:10 -137.488071 2.372970 BFGS: 30 17:20:11 -137.860727 2.367991 BFGS: 31 17:20:11 -138.231835 2.362788 BFGS: 32 17:20:11 -138.601354 2.357371 BFGS: 33 17:20:11 -138.969251 2.351750 BFGS: 34 17:20:11 -139.335492 2.345934 BFGS: 35 17:20:11 -139.700049 2.339933 BFGS: 36 17:20:11 -140.062898 2.333752 BFGS: 37 17:20:12 -140.424016 2.327392 BFGS: 38 17:20:12 -140.783383 2.320858 BFGS: 39 17:20:12 -141.140983 2.314152 BFGS: 40 17:20:12 -141.496802 2.307276 BFGS: 41 17:20:13 -141.850829 2.300233 BFGS: 42 17:20:13 -142.203055 2.293026 BFGS: 43 17:20:13 -142.553474 2.285657 BFGS: 44 17:20:13 -142.902081 2.278130 BFGS: 45 17:20:14 -143.248877 2.270446 BFGS: 46 17:20:14 -143.593856 2.262415 BFGS: 47 17:20:14 -143.936934 2.253945 BFGS: 48 17:20:15 -144.278131 2.245580 BFGS: 49 17:20:15 -144.617502 2.237231 BFGS: 50 17:20:15 -144.955085 2.228835 BFGS: 51 17:20:16 -145.290907 2.220348 BFGS: 52 17:20:16 -145.624985 2.211740 BFGS: 53 17:20:17 -145.957335 2.202989 BFGS: 54 17:20:17 -146.287966 2.194086 BFGS: 55 17:20:18 -146.616888 2.184969 BFGS: 56 17:20:18 -146.944098 2.175592 BFGS: 57 17:20:19 -147.269609 2.166094 BFGS: 58 17:20:19 -147.593431 2.156472 BFGS: 59 17:20:19 -147.915578 2.146722 BFGS: 60 17:20:20 -148.236062 2.136845 BFGS: 61 17:20:20 -148.554896 2.126838 BFGS: 62 17:20:21 -148.872096 2.116702 BFGS: 63 17:20:21 -149.187674 2.106438 BFGS: 64 17:20:22 -149.501647 2.096044 BFGS: 65 17:20:22 -149.814026 2.085519 BFGS: 66 17:20:22 -150.124826 2.074860 BFGS: 67 17:20:23 -150.434058 2.064064 BFGS: 68 17:20:23 -150.741734 2.053129 BFGS: 69 17:20:24 -151.047862 2.042055 BFGS: 70 17:20:24 -151.352451 2.030838 BFGS: 71 17:20:25 -151.655511 2.019478 BFGS: 72 17:20:25 -151.957045 2.007972 BFGS: 73 17:20:25 -152.257061 1.996321 BFGS: 74 17:20:26 -152.555561 1.984521 BFGS: 75 17:20:26 -152.852549 1.972572 BFGS: 76 17:20:26 -153.148025 1.960472 BFGS: 77 17:20:27 -153.441989 1.948220 BFGS: 78 17:20:27 -153.734441 1.935814 BFGS: 79 17:20:28 -154.025376 1.923254 BFGS: 80 17:20:28 -154.314792 1.910536 BFGS: 81 17:20:28 -154.602682 1.897660 BFGS: 82 17:20:29 -154.889040 1.884624 BFGS: 83 17:20:29 -155.173857 1.871425 BFGS: 84 17:20:30 -155.457124 1.858063 BFGS: 85 17:20:30 -155.738828 1.844535 BFGS: 86 17:20:30 -156.018959 1.830838 BFGS: 87 17:20:31 -156.297500 1.816970 BFGS: 88 17:20:31 -156.574437 1.802927 BFGS: 89 17:20:32 -156.849753 1.788708 BFGS: 90 17:20:32 -157.123427 1.774309 BFGS: 91 17:20:32 -157.395441 1.759727 BFGS: 92 17:20:33 -157.665772 1.744959 BFGS: 93 17:20:33 -157.934396 1.730002 BFGS: 94 17:20:34 -158.201289 1.714853 BFGS: 95 17:20:34 -158.466423 1.699500 BFGS: 96 17:20:34 -158.729770 1.683953 BFGS: 97 17:20:35 -158.991300 1.668204 BFGS: 98 17:20:35 -159.250981 1.652247 BFGS: 99 17:20:36 -159.508781 1.636079 BFGS: 100 17:20:36 -159.764664 1.619695 BFGS: 101 17:20:36 -160.018595 1.603090 BFGS: 102 17:20:36 -160.270534 1.586262 BFGS: 103 17:20:36 -160.520443 1.569205 BFGS: 104 17:20:37 -160.768280 1.551917 BFGS: 105 17:20:37 -161.014003 1.534394 BFGS: 106 17:20:37 -161.257567 1.516632 BFGS: 107 17:20:38 -161.498927 1.498626 BFGS: 108 17:20:38 -161.738035 1.480374 BFGS: 109 17:20:38 -161.974841 1.461871 BFGS: 110 17:20:39 -162.209296 1.443112 BFGS: 111 17:20:39 -162.441347 1.424095 BFGS: 112 17:20:39 -162.670940 1.404814 BFGS: 113 17:20:40 -162.898019 1.385266 BFGS: 114 17:20:40 -163.122528 1.365446 BFGS: 115 17:20:40 -163.344407 1.345346 BFGS: 116 17:20:41 -163.563588 1.324867 BFGS: 117 17:20:41 -163.779985 1.304096 BFGS: 118 17:20:41 -163.993543 1.283084 BFGS: 119 17:20:41 -164.204204 1.261806 BFGS: 120 17:20:42 -164.411907 1.240246 BFGS: 121 17:20:42 -164.616587 1.218389 BFGS: 122 17:20:42 -164.818173 1.196221 BFGS: 123 17:20:43 -165.016593 1.173733 BFGS: 124 17:20:43 -165.211771 1.150918 BFGS: 125 17:20:44 -165.403631 1.127767 BFGS: 126 17:20:44 -165.592092 1.104277 BFGS: 127 17:20:45 -165.777074 1.080441 BFGS: 128 17:20:45 -165.958494 1.056257 BFGS: 129 17:20:45 -166.136269 1.031719 BFGS: 130 17:20:46 -166.310315 1.006824 BFGS: 131 17:20:46 -166.480546 0.981569 BFGS: 132 17:20:46 -166.646875 0.955950 BFGS: 133 17:20:46 -166.809216 0.929963 BFGS: 134 17:20:47 -166.967479 0.903601 BFGS: 135 17:20:47 -167.121576 0.876861 BFGS: 136 17:20:47 -167.271415 0.849737 BFGS: 137 17:20:47 -167.416904 0.822225 BFGS: 138 17:20:47 -167.557951 0.794320 BFGS: 139 17:20:47 -167.694462 0.766016 BFGS: 140 17:20:47 -167.826343 0.737310 BFGS: 141 17:20:47 -167.953498 0.708196 BFGS: 142 17:20:48 -168.075830 0.678640 BFGS: 143 17:20:48 -168.193233 0.648658 BFGS: 144 17:20:48 -168.305613 0.618281 BFGS: 145 17:20:49 -168.412878 0.587494 BFGS: 146 17:20:49 -168.514933 0.556287 BFGS: 147 17:20:49 -168.611681 0.524650 BFGS: 148 17:20:50 -168.703023 0.492576 BFGS: 149 17:20:50 -168.788861 0.460060 BFGS: 150 17:20:50 -168.869093 0.427097 BFGS: 151 17:20:51 -168.943620 0.393685 BFGS: 152 17:20:51 -169.012340 0.359820 BFGS: 153 17:20:51 -169.075155 0.325502 BFGS: 154 17:20:51 -169.131963 0.290730 BFGS: 155 17:20:51 -169.182666 0.255504 BFGS: 156 17:20:51 -169.227164 0.219825 BFGS: 157 17:20:51 -169.265359 0.183696 BFGS: 158 17:20:51 -169.297156 0.147121 BFGS: 159 17:20:51 -169.322461 0.110111 BFGS: 160 17:20:51 -169.341184 0.072682 BFGS: 161 17:20:51 -169.353249 0.034872 BFGS: 162 17:20:52 -169.358625 0.026094 BFGS: 163 17:20:52 -169.359146 0.024697 BFGS: 164 17:20:52 -169.359591 0.022303 BFGS: 165 17:20:52 -169.360731 0.020218 BFGS: 166 17:20:52 -169.361527 0.014986 BFGS: 167 17:20:53 -169.361865 0.012747 BFGS: 168 17:20:53 -169.361928 0.011963 BFGS: 169 17:20:53 -169.361958 0.009713 BFGS: 170 17:20:53 -169.361996 0.005226 BFGS: 171 17:20:53 -169.362021 0.003515 BFGS: 172 17:20:54 -169.362031 0.002550 BFGS: 173 17:20:54 -169.362034 0.002144 BFGS: 174 17:20:54 -169.362037 0.001788 BFGS: 175 17:20:55 -169.362041 0.001406 BFGS: 176 17:20:55 -169.362042 0.001112 BFGS: 177 17:20:56 -169.362043 0.000906 BFGS: 178 17:20:56 -169.362043 0.000676 BFGS: 179 17:20:56 -169.362043 0.000320 BFGS: 180 17:20:56 -169.362043 0.000176 BFGS: 181 17:20:56 -169.362044 0.000114 BFGS: 182 17:20:57 -169.362044 0.000067 BFGS: 183 17:20:57 -169.362044 0.000026 BFGS: 184 17:20:57 -169.362044 0.000009 BFGS: 185 17:20:57 -169.362044 0.000002 BFGS: 186 17:20:57 -169.362044 0.000000 BFGS: 187 17:20:57 -169.362044 0.000000 BFGS: 188 17:20:58 -169.362044 0.000000 Minimization converged after 188 steps. Maximum force component: 1.0292383862210933e-09 eV/Angstrom Maximum stress component: 3.9391283246242786e-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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.17495363 0.17495363 0.17495363] [0.82504637 0.82504637 0.17495363] [0.82504637 0.17495363 0.82504637] [0.17495363 0.82504637 0.82504637] [0.67495363 0.67495363 0.67495363] [0.32504637 0.32504637 0.67495363] [0.32504637 0.67495363 0.32504637] [0.67495363 0.32504637 0.32504637] [0.35193178 0.35193178 0.97273415] [0.64806822 0.64806822 0.97273415] [0.64806822 0.35193178 0.02726585] [0.35193178 0.64806822 0.02726585] [0.97273415 0.35193178 0.35193178] [0.97273415 0.64806822 0.64806822] [0.02726585 0.64806822 0.35193178] [0.02726585 0.35193178 0.64806822] [0.35193178 0.97273415 0.35193178] [0.64806822 0.97273415 0.64806822] [0.35193178 0.02726585 0.64806822] [0.64806822 0.02726585 0.35193178] [0.85193178 0.85193178 0.47273415] [0.14806822 0.14806822 0.47273415] [0.14806822 0.85193178 0.52726585] [0.85193178 0.14806822 0.52726585] [0.47273415 0.85193178 0.85193178] [0.47273415 0.14806822 0.14806822] [0.52726585 0.14806822 0.85193178] [0.52726585 0.85193178 0.14806822] [0.85193178 0.47273415 0.85193178] [0.14806822 0.47273415 0.14806822] [0.85193178 0.52726585 0.14806822] [0.14806822 0.52726585 0.85193178] [0.08738538 0.08738538 0.7208748 ] [0.91261462 0.91261462 0.7208748 ] [0.91261462 0.08738538 0.2791252 ] [0.08738538 0.91261462 0.2791252 ] [0.7208748 0.08738538 0.08738538] [0.7208748 0.91261462 0.91261462] [0.2791252 0.91261462 0.08738538] [0.2791252 0.08738538 0.91261462] [0.08738538 0.7208748 0.08738538] [0.91261462 0.7208748 0.91261462] [0.08738538 0.2791252 0.91261462] [0.91261462 0.2791252 0.08738538] [0.58738538 0.58738538 0.2208748 ] [0.41261462 0.41261462 0.2208748 ] [0.41261462 0.58738538 0.7791252 ] [0.58738538 0.41261462 0.7791252 ] [0.2208748 0.58738538 0.58738538] [0.2208748 0.41261462 0.41261462] [0.7791252 0.41261462 0.58738538] [0.7791252 0.58738538 0.41261462] [0.58738538 0.2208748 0.58738538] [0.41261462 0.2208748 0.41261462] [0.58738538 0.7791252 0.41261462] [0.41261462 0.7791252 0.58738538]] cellpar = Cell([[8.913221351905053, 3.8984203615017387e-32, -2.52754042897262e-32], [-6.102690145873358e-32, 8.913221351905053, -1.9481041996556434e-18], [-2.2859866690610774e-32, -1.9481041996556773e-18, 8.913221351905053]]) forces = [[ 2.92970494e-31 2.92970494e-31 2.92970494e-31] [ 2.19727871e-31 2.19727871e-31 2.19727871e-31] [ 9.25675600e-10 9.25675600e-10 9.25675600e-10] [-9.25675600e-10 -9.25675600e-10 9.25675600e-10] [-9.25675600e-10 9.25675600e-10 -9.25675600e-10] [ 9.25675600e-10 -9.25675600e-10 -9.25675600e-10] [ 9.25675600e-10 9.25675600e-10 9.25675600e-10] [-9.25675600e-10 -9.25675600e-10 9.25675600e-10] [-9.25675600e-10 9.25675600e-10 -9.25675600e-10] [ 9.25675600e-10 -9.25675600e-10 -9.25675600e-10] [-2.77818631e-10 -2.77818631e-10 8.77534695e-10] [ 2.77818631e-10 2.77818631e-10 8.77534695e-10] [ 2.77818631e-10 -2.77818631e-10 -8.77534695e-10] [-2.77818631e-10 2.77818631e-10 -8.77534695e-10] [ 8.77534695e-10 -2.77818631e-10 -2.77818631e-10] [ 8.77534695e-10 2.77818631e-10 2.77818631e-10] [-8.77534695e-10 2.77818631e-10 -2.77818631e-10] [-8.77534695e-10 -2.77818631e-10 2.77818631e-10] [-2.77818631e-10 8.77534695e-10 -2.77818631e-10] [ 2.77818631e-10 8.77534695e-10 2.77818631e-10] [-2.77818631e-10 -8.77534695e-10 2.77818631e-10] [ 2.77818631e-10 -8.77534695e-10 -2.77818631e-10] [-2.77818631e-10 -2.77818631e-10 8.77534695e-10] [ 2.77818631e-10 2.77818631e-10 8.77534695e-10] [ 2.77818631e-10 -2.77818631e-10 -8.77534695e-10] [-2.77818631e-10 2.77818631e-10 -8.77534695e-10] [ 8.77534695e-10 -2.77818631e-10 -2.77818631e-10] [ 8.77534695e-10 2.77818631e-10 2.77818631e-10] [-8.77534695e-10 2.77818631e-10 -2.77818631e-10] [-8.77534695e-10 -2.77818631e-10 2.77818631e-10] [-2.77818631e-10 8.77534695e-10 -2.77818631e-10] [ 2.77818631e-10 8.77534695e-10 2.77818631e-10] [-2.77818631e-10 -8.77534695e-10 2.77818631e-10] [ 2.77818631e-10 -8.77534695e-10 -2.77818631e-10] [ 1.02014599e-09 1.02014599e-09 -1.02923839e-09] [-1.02014599e-09 -1.02014599e-09 -1.02923839e-09] [-1.02014599e-09 1.02014599e-09 1.02923839e-09] [ 1.02014599e-09 -1.02014599e-09 1.02923839e-09] [-1.02923839e-09 1.02014599e-09 1.02014599e-09] [-1.02923839e-09 -1.02014599e-09 -1.02014599e-09] [ 1.02923839e-09 -1.02014599e-09 1.02014599e-09] [ 1.02923839e-09 1.02014599e-09 -1.02014599e-09] [ 1.02014599e-09 -1.02923839e-09 1.02014599e-09] [-1.02014599e-09 -1.02923839e-09 -1.02014599e-09] [ 1.02014599e-09 1.02923839e-09 -1.02014599e-09] [-1.02014599e-09 1.02923839e-09 1.02014599e-09] [ 1.02014599e-09 1.02014599e-09 -1.02923839e-09] [-1.02014599e-09 -1.02014599e-09 -1.02923839e-09] [-1.02014599e-09 1.02014599e-09 1.02923839e-09] [ 1.02014599e-09 -1.02014599e-09 1.02923839e-09] [-1.02923839e-09 1.02014599e-09 1.02014599e-09] [-1.02923839e-09 -1.02014599e-09 -1.02014599e-09] [ 1.02923839e-09 -1.02014599e-09 1.02014599e-09] [ 1.02923839e-09 1.02014599e-09 -1.02014599e-09] [ 1.02014599e-09 -1.02923839e-09 1.02014599e-09] [-1.02014599e-09 -1.02923839e-09 -1.02014599e-09] [ 1.02014599e-09 1.02923839e-09 -1.02014599e-09] [-1.02014599e-09 1.02923839e-09 1.02014599e-09]] stress = [ 3.93912832e-11 3.93912832e-11 3.93912832e-11 -6.18697795e-27 -8.27465325e-34 -5.00442331e-50] energy per atom = -2.9200352333382398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0