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_KimShinLee_2009_FeMn__MO_058735400462_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 18:16:07 -132.003131 2.7004 BFGS: 1 18:16:07 -132.497346 2.4928 BFGS: 2 18:16:07 -132.940577 2.3780 BFGS: 3 18:16:07 -133.323889 2.3304 BFGS: 4 18:16:08 -133.689061 2.3124 BFGS: 5 18:16:08 -134.049584 2.3076 BFGS: 6 18:16:08 -134.409905 2.3056 BFGS: 7 18:16:08 -134.770542 2.3033 BFGS: 8 18:16:08 -135.131480 2.3009 BFGS: 9 18:16:08 -135.492709 2.2982 BFGS: 10 18:16:08 -135.854226 2.2953 BFGS: 11 18:16:08 -136.216054 2.2922 BFGS: 12 18:16:08 -136.578335 2.2888 BFGS: 13 18:16:08 -136.943644 2.2849 BFGS: 14 18:16:08 -137.320272 2.2795 BFGS: 15 18:16:08 -137.683842 2.2752 BFGS: 16 18:16:08 -138.032333 2.2724 BFGS: 17 18:16:08 -138.381775 2.2691 BFGS: 18 18:16:08 -138.730053 2.2658 BFGS: 19 18:16:08 -139.077315 2.2622 BFGS: 20 18:16:08 -139.423518 2.2585 BFGS: 21 18:16:08 -139.768629 2.2546 BFGS: 22 18:16:08 -140.112616 2.2506 BFGS: 23 18:16:08 -140.455451 2.2463 BFGS: 24 18:16:09 -140.797107 2.2419 BFGS: 25 18:16:09 -141.137559 2.2372 BFGS: 26 18:16:09 -141.476785 2.2324 BFGS: 27 18:16:09 -141.814767 2.2275 BFGS: 28 18:16:09 -142.151489 2.2223 BFGS: 29 18:16:09 -142.486940 2.2169 BFGS: 30 18:16:09 -142.821111 2.2114 BFGS: 31 18:16:09 -143.153994 2.2057 BFGS: 32 18:16:09 -143.485588 2.1998 BFGS: 33 18:16:09 -143.815892 2.1937 BFGS: 34 18:16:09 -144.144910 2.1874 BFGS: 35 18:16:09 -144.472647 2.1810 BFGS: 36 18:16:09 -144.799115 2.1743 BFGS: 37 18:16:10 -145.124328 2.1675 BFGS: 38 18:16:10 -145.448306 2.1605 BFGS: 39 18:16:10 -145.771072 2.1533 BFGS: 40 18:16:10 -146.092660 2.1459 BFGS: 41 18:16:10 -146.413113 2.1383 BFGS: 42 18:16:10 -146.732483 2.1305 BFGS: 43 18:16:10 -147.050841 2.1225 BFGS: 44 18:16:10 -147.368278 2.1142 BFGS: 45 18:16:10 -147.684914 2.1058 BFGS: 46 18:16:10 -148.000915 2.0971 BFGS: 47 18:16:10 -148.316505 2.0882 BFGS: 48 18:16:10 -148.631990 2.0790 BFGS: 49 18:16:10 -148.947784 2.0695 BFGS: 50 18:16:10 -149.264411 2.0595 BFGS: 51 18:16:11 -149.582385 2.0490 BFGS: 52 18:16:11 -149.901687 2.0378 BFGS: 53 18:16:11 -150.220435 2.0260 BFGS: 54 18:16:11 -150.535310 2.0139 BFGS: 55 18:16:11 -150.846472 2.0015 BFGS: 56 18:16:11 -151.153978 1.9888 BFGS: 57 18:16:11 -151.457944 1.9759 BFGS: 58 18:16:11 -151.758441 1.9628 BFGS: 59 18:16:11 -152.055568 1.9495 BFGS: 60 18:16:11 -152.349392 1.9360 BFGS: 61 18:16:11 -152.640004 1.9223 BFGS: 62 18:16:11 -152.927459 1.9085 BFGS: 63 18:16:12 -153.211841 1.8945 BFGS: 64 18:16:12 -153.493188 1.8803 BFGS: 65 18:16:12 -153.771587 1.8660 BFGS: 66 18:16:12 -154.047056 1.8515 BFGS: 67 18:16:12 -154.319699 1.8370 BFGS: 68 18:16:12 -154.589500 1.8223 BFGS: 69 18:16:12 -154.856587 1.8074 BFGS: 70 18:16:12 -155.120911 1.7925 BFGS: 71 18:16:12 -155.382602 1.7773 BFGS: 72 18:16:12 -155.641665 1.7624 BFGS: 73 18:16:12 -155.898032 1.7467 BFGS: 74 18:16:12 -156.152193 1.7320 BFGS: 75 18:16:12 -156.403331 1.7160 BFGS: 76 18:16:12 -156.652555 1.7009 BFGS: 77 18:16:12 -156.898474 1.6845 BFGS: 78 18:16:12 -157.142746 1.6690 BFGS: 79 18:16:12 -157.383496 1.6524 BFGS: 80 18:16:12 -157.622768 1.6365 BFGS: 81 18:16:12 -157.858414 1.6196 BFGS: 82 18:16:12 -158.092730 1.6033 BFGS: 83 18:16:12 -158.323405 1.5862 BFGS: 84 18:16:12 -158.552722 1.5695 BFGS: 85 18:16:12 -158.778571 1.5522 BFGS: 86 18:16:12 -159.002968 1.5352 BFGS: 87 18:16:12 -159.224197 1.5178 BFGS: 88 18:16:12 -159.443734 1.5005 BFGS: 89 18:16:12 -159.660554 1.4829 BFGS: 90 18:16:12 -159.875413 1.4654 BFGS: 91 18:16:12 -160.087974 1.4478 BFGS: 92 18:16:12 -160.298450 1.4301 BFGS: 93 18:16:12 -160.506849 1.4124 BFGS: 94 18:16:12 -160.713242 1.3946 BFGS: 95 18:16:12 -160.917711 1.3769 BFGS: 96 18:16:12 -161.120377 1.3591 BFGS: 97 18:16:12 -161.321427 1.3414 BFGS: 98 18:16:12 -161.521189 1.3239 BFGS: 99 18:16:13 -161.720294 1.3068 BFGS: 100 18:16:13 -161.920075 1.2906 BFGS: 101 18:16:13 -162.123446 1.2763 BFGS: 102 18:16:13 -162.334518 1.2660 BFGS: 103 18:16:13 -162.513743 1.2437 BFGS: 104 18:16:13 -162.702989 1.2263 BFGS: 105 18:16:13 -162.889962 1.2087 BFGS: 106 18:16:13 -163.074631 1.1908 BFGS: 107 18:16:13 -163.257008 1.1728 BFGS: 108 18:16:13 -163.437105 1.1546 BFGS: 109 18:16:13 -163.614929 1.1361 BFGS: 110 18:16:13 -163.790489 1.1174 BFGS: 111 18:16:13 -163.963792 1.0986 BFGS: 112 18:16:13 -164.134842 1.0795 BFGS: 113 18:16:13 -164.303644 1.0602 BFGS: 114 18:16:13 -164.470200 1.0406 BFGS: 115 18:16:13 -164.634511 1.0209 BFGS: 116 18:16:13 -164.796576 1.0009 BFGS: 117 18:16:13 -164.956392 0.9807 BFGS: 118 18:16:13 -165.113957 0.9603 BFGS: 119 18:16:13 -165.269265 0.9397 BFGS: 120 18:16:13 -165.422308 0.9188 BFGS: 121 18:16:13 -165.573077 0.8977 BFGS: 122 18:16:13 -165.721563 0.8764 BFGS: 123 18:16:13 -165.867754 0.8548 BFGS: 124 18:16:13 -166.011634 0.8330 BFGS: 125 18:16:13 -166.153189 0.8109 BFGS: 126 18:16:13 -166.292401 0.7886 BFGS: 127 18:16:13 -166.429251 0.7660 BFGS: 128 18:16:13 -166.563717 0.7432 BFGS: 129 18:16:13 -166.695778 0.7201 BFGS: 130 18:16:13 -166.825407 0.6968 BFGS: 131 18:16:13 -166.952578 0.6732 BFGS: 132 18:16:13 -167.077263 0.6493 BFGS: 133 18:16:13 -167.199430 0.6251 BFGS: 134 18:16:13 -167.319047 0.6006 BFGS: 135 18:16:13 -167.436080 0.5759 BFGS: 136 18:16:13 -167.550492 0.5509 BFGS: 137 18:16:13 -167.662245 0.5255 BFGS: 138 18:16:14 -167.771296 0.4999 BFGS: 139 18:16:14 -167.877603 0.4739 BFGS: 140 18:16:14 -167.981121 0.4476 BFGS: 141 18:16:14 -168.081801 0.4210 BFGS: 142 18:16:14 -168.179595 0.3940 BFGS: 143 18:16:14 -168.274449 0.3668 BFGS: 144 18:16:14 -168.366309 0.3391 BFGS: 145 18:16:14 -168.455119 0.3321 BFGS: 146 18:16:14 -168.540819 0.3261 BFGS: 147 18:16:14 -168.623349 0.3197 BFGS: 148 18:16:14 -168.702646 0.3127 BFGS: 149 18:16:14 -168.778646 0.3051 BFGS: 150 18:16:14 -168.851285 0.2969 BFGS: 151 18:16:14 -168.920496 0.2880 BFGS: 152 18:16:14 -168.986215 0.2783 BFGS: 153 18:16:14 -169.048383 0.2679 BFGS: 154 18:16:14 -169.106945 0.2566 BFGS: 155 18:16:14 -169.161862 0.2443 BFGS: 156 18:16:14 -169.213117 0.2307 BFGS: 157 18:16:14 -169.260736 0.2159 BFGS: 158 18:16:14 -169.304820 0.1993 BFGS: 159 18:16:14 -169.345622 0.1805 BFGS: 160 18:16:14 -169.383733 0.1586 BFGS: 161 18:16:14 -169.420630 0.1935 BFGS: 162 18:16:14 -169.460936 0.2294 BFGS: 163 18:16:14 -169.497761 0.2335 BFGS: 164 18:16:14 -169.556035 0.1960 BFGS: 165 18:16:14 -169.586086 0.1588 BFGS: 166 18:16:14 -169.608328 0.1218 BFGS: 167 18:16:14 -169.624629 0.0851 BFGS: 168 18:16:14 -169.635215 0.0487 BFGS: 169 18:16:14 -169.640114 0.0128 BFGS: 170 18:16:14 -169.640499 0.0068 BFGS: 171 18:16:14 -169.640521 0.0062 BFGS: 172 18:16:14 -169.640593 0.0022 BFGS: 173 18:16:15 -169.640611 0.0019 BFGS: 174 18:16:15 -169.640620 0.0010 BFGS: 175 18:16:15 -169.640621 0.0008 BFGS: 176 18:16:15 -169.640622 0.0009 BFGS: 177 18:16:15 -169.640623 0.0009 BFGS: 178 18:16:15 -169.640625 0.0006 BFGS: 179 18:16:15 -169.640626 0.0002 BFGS: 180 18:16:15 -169.640626 0.0001 BFGS: 181 18:16:15 -169.640626 0.0000 BFGS: 182 18:16:15 -169.640626 0.0000 BFGS: 183 18:16:15 -169.640626 0.0000 BFGS: 184 18:16:15 -169.640626 0.0000 BFGS: 185 18:16:15 -169.640626 0.0000 BFGS: 186 18:16:15 -169.640626 0.0000 BFGS: 187 18:16:15 -169.640626 0.0000 BFGS: 188 18:16:15 -169.640626 0.0000 Minimization converged after 188 steps. Maximum force component: 2.2028092881304834e-09 eV/Angstrom Maximum stress component: 8.114749787603219e-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 = [[4.62216587e-33 4.62223187e-33 4.62010131e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.81077756e-01 1.81077756e-01 1.81077756e-01] [8.18922244e-01 8.18922244e-01 1.81077756e-01] [8.18922244e-01 1.81077756e-01 8.18922244e-01] [1.81077756e-01 8.18922244e-01 8.18922244e-01] [6.81077756e-01 6.81077756e-01 6.81077756e-01] [3.18922244e-01 3.18922244e-01 6.81077756e-01] [3.18922244e-01 6.81077756e-01 3.18922244e-01] [6.81077756e-01 3.18922244e-01 3.18922244e-01] [3.54797580e-01 3.54797580e-01 9.64999133e-01] [6.45202420e-01 6.45202420e-01 9.64999133e-01] [6.45202420e-01 3.54797580e-01 3.50008675e-02] [3.54797580e-01 6.45202420e-01 3.50008675e-02] [9.64999133e-01 3.54797580e-01 3.54797580e-01] [9.64999133e-01 6.45202420e-01 6.45202420e-01] [3.50008675e-02 6.45202420e-01 3.54797580e-01] [3.50008675e-02 3.54797580e-01 6.45202420e-01] [3.54797580e-01 9.64999133e-01 3.54797580e-01] [6.45202420e-01 9.64999133e-01 6.45202420e-01] [3.54797580e-01 3.50008675e-02 6.45202420e-01] [6.45202420e-01 3.50008675e-02 3.54797580e-01] [8.54797580e-01 8.54797580e-01 4.64999133e-01] [1.45202420e-01 1.45202420e-01 4.64999133e-01] [1.45202420e-01 8.54797580e-01 5.35000867e-01] [8.54797580e-01 1.45202420e-01 5.35000867e-01] [4.64999133e-01 8.54797580e-01 8.54797580e-01] [4.64999133e-01 1.45202420e-01 1.45202420e-01] [5.35000867e-01 1.45202420e-01 8.54797580e-01] [5.35000867e-01 8.54797580e-01 1.45202420e-01] [8.54797580e-01 4.64999133e-01 8.54797580e-01] [1.45202420e-01 4.64999133e-01 1.45202420e-01] [8.54797580e-01 5.35000867e-01 1.45202420e-01] [1.45202420e-01 5.35000867e-01 8.54797580e-01] [8.91049410e-02 8.91049410e-02 7.19984403e-01] [9.10895059e-01 9.10895059e-01 7.19984403e-01] [9.10895059e-01 8.91049410e-02 2.80015597e-01] [8.91049410e-02 9.10895059e-01 2.80015597e-01] [7.19984403e-01 8.91049410e-02 8.91049410e-02] [7.19984403e-01 9.10895059e-01 9.10895059e-01] [2.80015597e-01 9.10895059e-01 8.91049410e-02] [2.80015597e-01 8.91049410e-02 9.10895059e-01] [8.91049410e-02 7.19984403e-01 8.91049410e-02] [9.10895059e-01 7.19984403e-01 9.10895059e-01] [8.91049410e-02 2.80015597e-01 9.10895059e-01] [9.10895059e-01 2.80015597e-01 8.91049410e-02] [5.89104941e-01 5.89104941e-01 2.19984403e-01] [4.10895059e-01 4.10895059e-01 2.19984403e-01] [4.10895059e-01 5.89104941e-01 7.80015597e-01] [5.89104941e-01 4.10895059e-01 7.80015597e-01] [2.19984403e-01 5.89104941e-01 5.89104941e-01] [2.19984403e-01 4.10895059e-01 4.10895059e-01] [7.80015597e-01 4.10895059e-01 5.89104941e-01] [7.80015597e-01 5.89104941e-01 4.10895059e-01] [5.89104941e-01 2.19984403e-01 5.89104941e-01] [4.10895059e-01 2.19984403e-01 4.10895059e-01] [5.89104941e-01 7.80015597e-01 4.10895059e-01] [4.10895059e-01 7.80015597e-01 5.89104941e-01]] cellpar = Cell([[8.968823112329048, 6.41009189221789e-33, 1.2916706638963304e-32], [2.107941278828677e-32, 8.968823112329048, 8.983346722432228e-19], [-1.2937146493906038e-32, 8.98334672243243e-19, 8.968823112329048]]) forces = [[-3.68497600e-32 -3.68497600e-32 -3.68497600e-32] [-7.36995200e-32 -7.36995200e-32 -7.36995200e-32] [ 4.80756946e-10 4.80756946e-10 4.80756946e-10] [-4.80756946e-10 -4.80756946e-10 4.80756946e-10] [-4.80756946e-10 4.80756946e-10 -4.80756946e-10] [ 4.80756946e-10 -4.80756946e-10 -4.80756946e-10] [ 4.80756946e-10 4.80756946e-10 4.80756946e-10] [-4.80756946e-10 -4.80756946e-10 4.80756946e-10] [-4.80756946e-10 4.80756946e-10 -4.80756946e-10] [ 4.80756946e-10 -4.80756946e-10 -4.80756946e-10] [-1.87502898e-09 -1.87502898e-09 -9.05976215e-10] [ 1.87502898e-09 1.87502898e-09 -9.05976215e-10] [ 1.87502898e-09 -1.87502898e-09 9.05976215e-10] [-1.87502898e-09 1.87502898e-09 9.05976215e-10] [-9.05976215e-10 -1.87502898e-09 -1.87502898e-09] [-9.05976215e-10 1.87502898e-09 1.87502898e-09] [ 9.05976215e-10 1.87502898e-09 -1.87502898e-09] [ 9.05976215e-10 -1.87502898e-09 1.87502898e-09] [-1.87502898e-09 -9.05976215e-10 -1.87502898e-09] [ 1.87502898e-09 -9.05976215e-10 1.87502898e-09] [-1.87502898e-09 9.05976215e-10 1.87502898e-09] [ 1.87502898e-09 9.05976215e-10 -1.87502898e-09] [-1.87502898e-09 -1.87502898e-09 -9.05976215e-10] [ 1.87502898e-09 1.87502898e-09 -9.05976215e-10] [ 1.87502898e-09 -1.87502898e-09 9.05976215e-10] [-1.87502898e-09 1.87502898e-09 9.05976215e-10] [-9.05976215e-10 -1.87502898e-09 -1.87502898e-09] [-9.05976215e-10 1.87502898e-09 1.87502898e-09] [ 9.05976215e-10 1.87502898e-09 -1.87502898e-09] [ 9.05976215e-10 -1.87502898e-09 1.87502898e-09] [-1.87502898e-09 -9.05976215e-10 -1.87502898e-09] [ 1.87502898e-09 -9.05976215e-10 1.87502898e-09] [-1.87502898e-09 9.05976215e-10 1.87502898e-09] [ 1.87502898e-09 9.05976215e-10 -1.87502898e-09] [-1.00926286e-09 -1.00926286e-09 -2.20280929e-09] [ 1.00926286e-09 1.00926286e-09 -2.20280929e-09] [ 1.00926286e-09 -1.00926286e-09 2.20280929e-09] [-1.00926286e-09 1.00926286e-09 2.20280929e-09] [-2.20280929e-09 -1.00926286e-09 -1.00926286e-09] [-2.20280929e-09 1.00926286e-09 1.00926286e-09] [ 2.20280929e-09 1.00926286e-09 -1.00926286e-09] [ 2.20280929e-09 -1.00926286e-09 1.00926286e-09] [-1.00926286e-09 -2.20280929e-09 -1.00926286e-09] [ 1.00926286e-09 -2.20280929e-09 1.00926286e-09] [-1.00926286e-09 2.20280929e-09 1.00926286e-09] [ 1.00926286e-09 2.20280929e-09 -1.00926286e-09] [-1.00926286e-09 -1.00926286e-09 -2.20280929e-09] [ 1.00926286e-09 1.00926286e-09 -2.20280929e-09] [ 1.00926286e-09 -1.00926286e-09 2.20280929e-09] [-1.00926286e-09 1.00926286e-09 2.20280929e-09] [-2.20280929e-09 -1.00926286e-09 -1.00926286e-09] [-2.20280929e-09 1.00926286e-09 1.00926286e-09] [ 2.20280929e-09 1.00926286e-09 -1.00926286e-09] [ 2.20280929e-09 -1.00926286e-09 1.00926286e-09] [-1.00926286e-09 -2.20280929e-09 -1.00926286e-09] [ 1.00926286e-09 -2.20280929e-09 1.00926286e-09] [-1.00926286e-09 2.20280929e-09 1.00926286e-09] [ 1.00926286e-09 2.20280929e-09 -1.00926286e-09]] stress = [ 8.11474979e-11 8.11474979e-11 8.11474979e-11 -1.00175645e-29 7.17123585e-59 -3.82158629e-59] energy per atom = -2.9248383836368537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0