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_001 ==== 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 16:30:05 -132.003131 2.700402 BFGS: 1 16:30:05 -132.497346 2.492818 BFGS: 2 16:30:05 -132.940577 2.378030 BFGS: 3 16:30:05 -133.323889 2.330417 BFGS: 4 16:30:05 -133.689061 2.312404 BFGS: 5 16:30:05 -134.049584 2.307638 BFGS: 6 16:30:05 -134.409905 2.305582 BFGS: 7 16:30:05 -134.770542 2.303335 BFGS: 8 16:30:05 -135.131480 2.300885 BFGS: 9 16:30:05 -135.492709 2.298222 BFGS: 10 16:30:05 -135.854226 2.295336 BFGS: 11 16:30:05 -136.216054 2.292217 BFGS: 12 16:30:05 -136.578335 2.288836 BFGS: 13 16:30:05 -136.943644 2.284918 BFGS: 14 16:30:05 -137.320272 2.279465 BFGS: 15 16:30:05 -137.683842 2.275156 BFGS: 16 16:30:05 -138.032333 2.272353 BFGS: 17 16:30:06 -138.381775 2.269150 BFGS: 18 16:30:06 -138.730053 2.265789 BFGS: 19 16:30:06 -139.077315 2.262249 BFGS: 20 16:30:06 -139.423518 2.258530 BFGS: 21 16:30:06 -139.768629 2.254632 BFGS: 22 16:30:06 -140.112616 2.250554 BFGS: 23 16:30:06 -140.455451 2.246296 BFGS: 24 16:30:06 -140.797107 2.241858 BFGS: 25 16:30:06 -141.137559 2.237238 BFGS: 26 16:30:06 -141.476785 2.232437 BFGS: 27 16:30:06 -141.814767 2.227455 BFGS: 28 16:30:06 -142.151489 2.222289 BFGS: 29 16:30:06 -142.486940 2.216941 BFGS: 30 16:30:06 -142.821111 2.211410 BFGS: 31 16:30:06 -143.153994 2.205695 BFGS: 32 16:30:06 -143.485588 2.199795 BFGS: 33 16:30:06 -143.815892 2.193710 BFGS: 34 16:30:06 -144.144910 2.187439 BFGS: 35 16:30:06 -144.472647 2.180982 BFGS: 36 16:30:06 -144.799115 2.174338 BFGS: 37 16:30:06 -145.124328 2.167506 BFGS: 38 16:30:07 -145.448306 2.160485 BFGS: 39 16:30:07 -145.771072 2.153273 BFGS: 40 16:30:07 -146.092660 2.145867 BFGS: 41 16:30:07 -146.413113 2.138267 BFGS: 42 16:30:07 -146.732483 2.130467 BFGS: 43 16:30:07 -147.050841 2.122463 BFGS: 44 16:30:07 -147.368278 2.114249 BFGS: 45 16:30:07 -147.684914 2.105815 BFGS: 46 16:30:07 -148.000915 2.097147 BFGS: 47 16:30:07 -148.316505 2.088223 BFGS: 48 16:30:07 -148.631990 2.079011 BFGS: 49 16:30:07 -148.947784 2.069461 BFGS: 50 16:30:07 -149.264411 2.059490 BFGS: 51 16:30:07 -149.582385 2.048981 BFGS: 52 16:30:07 -149.901687 2.037804 BFGS: 53 16:30:08 -150.220435 2.025993 BFGS: 54 16:30:08 -150.535310 2.013875 BFGS: 55 16:30:08 -150.846472 2.001473 BFGS: 56 16:30:08 -151.153978 1.988817 BFGS: 57 16:30:08 -151.457944 1.975923 BFGS: 58 16:30:08 -151.758441 1.962813 BFGS: 59 16:30:08 -152.055568 1.949499 BFGS: 60 16:30:08 -152.349392 1.935997 BFGS: 61 16:30:08 -152.640004 1.922314 BFGS: 62 16:30:09 -152.927459 1.908466 BFGS: 63 16:30:09 -153.211841 1.894452 BFGS: 64 16:30:09 -153.493188 1.880295 BFGS: 65 16:30:09 -153.771587 1.865982 BFGS: 66 16:30:09 -154.047056 1.851548 BFGS: 67 16:30:09 -154.319699 1.836953 BFGS: 68 16:30:09 -154.589500 1.822277 BFGS: 69 16:30:10 -154.856587 1.807399 BFGS: 70 16:30:10 -155.120911 1.792533 BFGS: 71 16:30:10 -155.382602 1.777326 BFGS: 72 16:30:10 -155.641665 1.762396 BFGS: 73 16:30:11 -155.898032 1.746747 BFGS: 74 16:30:11 -156.152193 1.732016 BFGS: 75 16:30:11 -156.403331 1.716011 BFGS: 76 16:30:12 -156.652555 1.700881 BFGS: 77 16:30:12 -156.898474 1.684538 BFGS: 78 16:30:12 -157.142746 1.669033 BFGS: 79 16:30:12 -157.383496 1.652388 BFGS: 80 16:30:12 -157.622768 1.636487 BFGS: 81 16:30:12 -157.858414 1.619563 BFGS: 82 16:30:12 -158.092730 1.603315 BFGS: 83 16:30:12 -158.323405 1.586163 BFGS: 84 16:30:13 -158.552722 1.569540 BFGS: 85 16:30:13 -158.778571 1.552202 BFGS: 86 16:30:13 -159.002968 1.535246 BFGS: 87 16:30:13 -159.224197 1.517776 BFGS: 88 16:30:13 -159.443734 1.500507 BFGS: 89 16:30:13 -159.660554 1.482947 BFGS: 90 16:30:13 -159.875413 1.465428 BFGS: 91 16:30:13 -160.087974 1.447789 BFGS: 92 16:30:13 -160.298450 1.430111 BFGS: 93 16:30:13 -160.506849 1.412385 BFGS: 94 16:30:14 -160.713242 1.394627 BFGS: 95 16:30:14 -160.917711 1.376858 BFGS: 96 16:30:14 -161.120377 1.359110 BFGS: 97 16:30:14 -161.321427 1.341439 BFGS: 98 16:30:14 -161.521189 1.323948 BFGS: 99 16:30:14 -161.720294 1.306845 BFGS: 100 16:30:14 -161.920075 1.290593 BFGS: 101 16:30:14 -162.123446 1.276300 BFGS: 102 16:30:14 -162.334518 1.266040 BFGS: 103 16:30:15 -162.513743 1.243708 BFGS: 104 16:30:15 -162.702989 1.226286 BFGS: 105 16:30:15 -162.889962 1.208671 BFGS: 106 16:30:15 -163.074631 1.190847 BFGS: 107 16:30:15 -163.257008 1.172813 BFGS: 108 16:30:15 -163.437105 1.154568 BFGS: 109 16:30:15 -163.614929 1.136113 BFGS: 110 16:30:15 -163.790489 1.117445 BFGS: 111 16:30:15 -163.963792 1.098565 BFGS: 112 16:30:15 -164.134842 1.079471 BFGS: 113 16:30:15 -164.303644 1.060162 BFGS: 114 16:30:16 -164.470200 1.040636 BFGS: 115 16:30:16 -164.634511 1.020891 BFGS: 116 16:30:16 -164.796576 1.000926 BFGS: 117 16:30:16 -164.956392 0.980738 BFGS: 118 16:30:16 -165.113957 0.960326 BFGS: 119 16:30:16 -165.269265 0.939686 BFGS: 120 16:30:16 -165.422308 0.918817 BFGS: 121 16:30:16 -165.573077 0.897714 BFGS: 122 16:30:16 -165.721563 0.876377 BFGS: 123 16:30:16 -165.867754 0.854801 BFGS: 124 16:30:16 -166.011634 0.832982 BFGS: 125 16:30:17 -166.153189 0.810919 BFGS: 126 16:30:17 -166.292401 0.788606 BFGS: 127 16:30:17 -166.429251 0.766040 BFGS: 128 16:30:17 -166.563717 0.743218 BFGS: 129 16:30:17 -166.695778 0.720134 BFGS: 130 16:30:17 -166.825407 0.696785 BFGS: 131 16:30:18 -166.952578 0.673167 BFGS: 132 16:30:18 -167.077263 0.649273 BFGS: 133 16:30:18 -167.199430 0.625100 BFGS: 134 16:30:19 -167.319047 0.600642 BFGS: 135 16:30:19 -167.436080 0.575895 BFGS: 136 16:30:19 -167.550492 0.550852 BFGS: 137 16:30:19 -167.662245 0.525507 BFGS: 138 16:30:19 -167.771296 0.499856 BFGS: 139 16:30:19 -167.877603 0.473890 BFGS: 140 16:30:19 -167.981121 0.447605 BFGS: 141 16:30:19 -168.081801 0.420993 BFGS: 142 16:30:19 -168.179595 0.394048 BFGS: 143 16:30:19 -168.274449 0.366761 BFGS: 144 16:30:19 -168.366309 0.339126 BFGS: 145 16:30:19 -168.455119 0.332118 BFGS: 146 16:30:20 -168.540819 0.326144 BFGS: 147 16:30:20 -168.623349 0.319667 BFGS: 148 16:30:20 -168.702646 0.312652 BFGS: 149 16:30:20 -168.778646 0.305061 BFGS: 150 16:30:20 -168.851285 0.296850 BFGS: 151 16:30:20 -168.920496 0.287967 BFGS: 152 16:30:20 -168.986215 0.278350 BFGS: 153 16:30:20 -169.048383 0.267923 BFGS: 154 16:30:20 -169.106945 0.256597 BFGS: 155 16:30:20 -169.161862 0.244256 BFGS: 156 16:30:20 -169.213117 0.230747 BFGS: 157 16:30:20 -169.260736 0.215856 BFGS: 158 16:30:20 -169.304820 0.199269 BFGS: 159 16:30:20 -169.345622 0.180483 BFGS: 160 16:30:20 -169.383733 0.158594 BFGS: 161 16:30:21 -169.420630 0.193459 BFGS: 162 16:30:21 -169.460936 0.229417 BFGS: 163 16:30:21 -169.497761 0.233524 BFGS: 164 16:30:21 -169.556035 0.196024 BFGS: 165 16:30:21 -169.586086 0.158796 BFGS: 166 16:30:21 -169.608328 0.121764 BFGS: 167 16:30:21 -169.624629 0.085060 BFGS: 168 16:30:21 -169.635215 0.048712 BFGS: 169 16:30:22 -169.640114 0.012777 BFGS: 170 16:30:22 -169.640499 0.006811 BFGS: 171 16:30:22 -169.640521 0.006171 BFGS: 172 16:30:22 -169.640593 0.002173 BFGS: 173 16:30:23 -169.640611 0.001857 BFGS: 174 16:30:23 -169.640620 0.000960 BFGS: 175 16:30:23 -169.640621 0.000826 BFGS: 176 16:30:23 -169.640622 0.000886 BFGS: 177 16:30:23 -169.640623 0.000906 BFGS: 178 16:30:23 -169.640625 0.000629 BFGS: 179 16:30:23 -169.640626 0.000202 BFGS: 180 16:30:23 -169.640626 0.000070 BFGS: 181 16:30:23 -169.640626 0.000049 BFGS: 182 16:30:23 -169.640626 0.000041 BFGS: 183 16:30:23 -169.640626 0.000024 BFGS: 184 16:30:23 -169.640626 0.000012 BFGS: 185 16:30:24 -169.640626 0.000004 BFGS: 186 16:30:24 -169.640626 0.000001 BFGS: 187 16:30:24 -169.640626 0.000000 BFGS: 188 16:30:24 -169.640626 0.000000 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