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 18:16:06 -126.299057 2.4201 BFGS: 1 18:16:07 -126.578708 2.4215 BFGS: 2 18:16:07 -126.981662 2.4238 BFGS: 3 18:16:07 -127.383399 2.4258 BFGS: 4 18:16:08 -127.784153 2.4276 BFGS: 5 18:16:08 -128.184040 2.4289 BFGS: 6 18:16:08 -128.583107 2.4298 BFGS: 7 18:16:08 -128.981368 2.4303 BFGS: 8 18:16:08 -129.378822 2.4304 BFGS: 9 18:16:08 -129.775457 2.4301 BFGS: 10 18:16:08 -130.171265 2.4295 BFGS: 11 18:16:08 -130.566235 2.4287 BFGS: 12 18:16:08 -130.960352 2.4276 BFGS: 13 18:16:08 -131.353386 2.4250 BFGS: 14 18:16:08 -131.744664 2.4214 BFGS: 15 18:16:09 -132.134734 2.4188 BFGS: 16 18:16:09 -132.523960 2.4165 BFGS: 17 18:16:09 -132.912396 2.4143 BFGS: 18 18:16:09 -133.299965 2.4120 BFGS: 19 18:16:09 -133.686567 2.4095 BFGS: 20 18:16:09 -134.072126 2.4068 BFGS: 21 18:16:09 -134.456602 2.4040 BFGS: 22 18:16:09 -134.839957 2.4010 BFGS: 23 18:16:09 -135.222148 2.3977 BFGS: 24 18:16:09 -135.603126 2.3942 BFGS: 25 18:16:09 -135.982842 2.3905 BFGS: 26 18:16:09 -136.361245 2.3865 BFGS: 27 18:16:09 -136.738283 2.3822 BFGS: 28 18:16:09 -137.113907 2.3777 BFGS: 29 18:16:09 -137.488071 2.3730 BFGS: 30 18:16:09 -137.860727 2.3680 BFGS: 31 18:16:09 -138.231835 2.3628 BFGS: 32 18:16:09 -138.601354 2.3574 BFGS: 33 18:16:09 -138.969251 2.3517 BFGS: 34 18:16:09 -139.335492 2.3459 BFGS: 35 18:16:09 -139.700049 2.3399 BFGS: 36 18:16:09 -140.062898 2.3338 BFGS: 37 18:16:09 -140.424016 2.3274 BFGS: 38 18:16:09 -140.783383 2.3209 BFGS: 39 18:16:09 -141.140983 2.3142 BFGS: 40 18:16:09 -141.496802 2.3073 BFGS: 41 18:16:09 -141.850829 2.3002 BFGS: 42 18:16:10 -142.203055 2.2930 BFGS: 43 18:16:10 -142.553474 2.2857 BFGS: 44 18:16:10 -142.902081 2.2781 BFGS: 45 18:16:10 -143.248877 2.2704 BFGS: 46 18:16:10 -143.593856 2.2624 BFGS: 47 18:16:10 -143.936934 2.2539 BFGS: 48 18:16:10 -144.278131 2.2456 BFGS: 49 18:16:10 -144.617502 2.2372 BFGS: 50 18:16:10 -144.955085 2.2288 BFGS: 51 18:16:10 -145.290907 2.2203 BFGS: 52 18:16:10 -145.624985 2.2117 BFGS: 53 18:16:10 -145.957335 2.2030 BFGS: 54 18:16:10 -146.287966 2.1941 BFGS: 55 18:16:10 -146.616888 2.1850 BFGS: 56 18:16:10 -146.944098 2.1756 BFGS: 57 18:16:10 -147.269609 2.1661 BFGS: 58 18:16:10 -147.593431 2.1565 BFGS: 59 18:16:10 -147.915578 2.1467 BFGS: 60 18:16:10 -148.236062 2.1368 BFGS: 61 18:16:10 -148.554896 2.1268 BFGS: 62 18:16:10 -148.872096 2.1167 BFGS: 63 18:16:10 -149.187674 2.1064 BFGS: 64 18:16:10 -149.501647 2.0960 BFGS: 65 18:16:10 -149.814026 2.0855 BFGS: 66 18:16:10 -150.124826 2.0749 BFGS: 67 18:16:10 -150.434058 2.0641 BFGS: 68 18:16:11 -150.741734 2.0531 BFGS: 69 18:16:11 -151.047862 2.0421 BFGS: 70 18:16:11 -151.352451 2.0308 BFGS: 71 18:16:11 -151.655511 2.0195 BFGS: 72 18:16:11 -151.957045 2.0080 BFGS: 73 18:16:11 -152.257061 1.9963 BFGS: 74 18:16:11 -152.555561 1.9845 BFGS: 75 18:16:11 -152.852549 1.9726 BFGS: 76 18:16:11 -153.148025 1.9605 BFGS: 77 18:16:11 -153.441989 1.9482 BFGS: 78 18:16:11 -153.734441 1.9358 BFGS: 79 18:16:11 -154.025376 1.9233 BFGS: 80 18:16:11 -154.314792 1.9105 BFGS: 81 18:16:11 -154.602682 1.8977 BFGS: 82 18:16:11 -154.889040 1.8846 BFGS: 83 18:16:11 -155.173857 1.8714 BFGS: 84 18:16:11 -155.457124 1.8581 BFGS: 85 18:16:11 -155.738828 1.8445 BFGS: 86 18:16:11 -156.018959 1.8308 BFGS: 87 18:16:11 -156.297500 1.8170 BFGS: 88 18:16:11 -156.574437 1.8029 BFGS: 89 18:16:11 -156.849753 1.7887 BFGS: 90 18:16:11 -157.123427 1.7743 BFGS: 91 18:16:11 -157.395441 1.7597 BFGS: 92 18:16:12 -157.665772 1.7450 BFGS: 93 18:16:12 -157.934396 1.7300 BFGS: 94 18:16:12 -158.201289 1.7149 BFGS: 95 18:16:12 -158.466423 1.6995 BFGS: 96 18:16:12 -158.729770 1.6840 BFGS: 97 18:16:12 -158.991300 1.6682 BFGS: 98 18:16:12 -159.250981 1.6522 BFGS: 99 18:16:12 -159.508781 1.6361 BFGS: 100 18:16:12 -159.764664 1.6197 BFGS: 101 18:16:12 -160.018595 1.6031 BFGS: 102 18:16:12 -160.270534 1.5863 BFGS: 103 18:16:12 -160.520443 1.5692 BFGS: 104 18:16:12 -160.768280 1.5519 BFGS: 105 18:16:12 -161.014003 1.5344 BFGS: 106 18:16:12 -161.257567 1.5166 BFGS: 107 18:16:12 -161.498927 1.4986 BFGS: 108 18:16:12 -161.738035 1.4804 BFGS: 109 18:16:12 -161.974841 1.4619 BFGS: 110 18:16:12 -162.209296 1.4431 BFGS: 111 18:16:13 -162.441347 1.4241 BFGS: 112 18:16:13 -162.670940 1.4048 BFGS: 113 18:16:13 -162.898019 1.3853 BFGS: 114 18:16:13 -163.122528 1.3654 BFGS: 115 18:16:13 -163.344407 1.3453 BFGS: 116 18:16:13 -163.563588 1.3249 BFGS: 117 18:16:13 -163.779985 1.3041 BFGS: 118 18:16:13 -163.993543 1.2831 BFGS: 119 18:16:13 -164.204204 1.2618 BFGS: 120 18:16:13 -164.411907 1.2402 BFGS: 121 18:16:13 -164.616587 1.2184 BFGS: 122 18:16:13 -164.818173 1.1962 BFGS: 123 18:16:13 -165.016593 1.1737 BFGS: 124 18:16:13 -165.211771 1.1509 BFGS: 125 18:16:13 -165.403631 1.1278 BFGS: 126 18:16:13 -165.592092 1.1043 BFGS: 127 18:16:13 -165.777074 1.0804 BFGS: 128 18:16:13 -165.958494 1.0563 BFGS: 129 18:16:13 -166.136269 1.0317 BFGS: 130 18:16:13 -166.310315 1.0068 BFGS: 131 18:16:13 -166.480546 0.9816 BFGS: 132 18:16:13 -166.646875 0.9560 BFGS: 133 18:16:14 -166.809216 0.9300 BFGS: 134 18:16:14 -166.967479 0.9036 BFGS: 135 18:16:14 -167.121576 0.8769 BFGS: 136 18:16:14 -167.271415 0.8497 BFGS: 137 18:16:14 -167.416904 0.8222 BFGS: 138 18:16:14 -167.557951 0.7943 BFGS: 139 18:16:14 -167.694462 0.7660 BFGS: 140 18:16:14 -167.826343 0.7373 BFGS: 141 18:16:14 -167.953498 0.7082 BFGS: 142 18:16:14 -168.075830 0.6786 BFGS: 143 18:16:14 -168.193233 0.6487 BFGS: 144 18:16:14 -168.305613 0.6183 BFGS: 145 18:16:14 -168.412878 0.5875 BFGS: 146 18:16:14 -168.514933 0.5563 BFGS: 147 18:16:14 -168.611681 0.5247 BFGS: 148 18:16:14 -168.703023 0.4926 BFGS: 149 18:16:14 -168.788861 0.4601 BFGS: 150 18:16:14 -168.869093 0.4271 BFGS: 151 18:16:14 -168.943620 0.3937 BFGS: 152 18:16:15 -169.012340 0.3598 BFGS: 153 18:16:15 -169.075155 0.3255 BFGS: 154 18:16:15 -169.131963 0.2907 BFGS: 155 18:16:15 -169.182666 0.2555 BFGS: 156 18:16:15 -169.227164 0.2198 BFGS: 157 18:16:15 -169.265359 0.1837 BFGS: 158 18:16:15 -169.297156 0.1471 BFGS: 159 18:16:15 -169.322461 0.1101 BFGS: 160 18:16:15 -169.341184 0.0727 BFGS: 161 18:16:15 -169.353249 0.0349 BFGS: 162 18:16:15 -169.358625 0.0261 BFGS: 163 18:16:15 -169.359146 0.0247 BFGS: 164 18:16:15 -169.359591 0.0223 BFGS: 165 18:16:15 -169.360731 0.0202 BFGS: 166 18:16:15 -169.361527 0.0150 BFGS: 167 18:16:15 -169.361865 0.0127 BFGS: 168 18:16:15 -169.361928 0.0120 BFGS: 169 18:16:15 -169.361958 0.0097 BFGS: 170 18:16:15 -169.361996 0.0052 BFGS: 171 18:16:16 -169.362021 0.0035 BFGS: 172 18:16:16 -169.362031 0.0025 BFGS: 173 18:16:16 -169.362034 0.0021 BFGS: 174 18:16:16 -169.362037 0.0018 BFGS: 175 18:16:16 -169.362041 0.0014 BFGS: 176 18:16:16 -169.362042 0.0011 BFGS: 177 18:16:16 -169.362043 0.0009 BFGS: 178 18:16:16 -169.362043 0.0007 BFGS: 179 18:16:16 -169.362043 0.0003 BFGS: 180 18:16:16 -169.362043 0.0002 BFGS: 181 18:16:16 -169.362044 0.0001 BFGS: 182 18:16:16 -169.362044 0.0001 BFGS: 183 18:16:16 -169.362044 0.0000 BFGS: 184 18:16:16 -169.362044 0.0000 BFGS: 185 18:16:16 -169.362044 0.0000 BFGS: 186 18:16:17 -169.362044 0.0000 BFGS: 187 18:16:17 -169.362044 0.0000 BFGS: 188 18:16:17 -169.362044 0.0000 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