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 17:20:07 -132.003131 2.700402 BFGS: 1 17:20:07 -132.497346 2.492818 BFGS: 2 17:20:08 -132.940577 2.378030 BFGS: 3 17:20:08 -133.323889 2.330417 BFGS: 4 17:20:08 -133.689061 2.312404 BFGS: 5 17:20:09 -134.049584 2.307638 BFGS: 6 17:20:09 -134.409905 2.305582 BFGS: 7 17:20:10 -134.770542 2.303335 BFGS: 8 17:20:10 -135.131480 2.300885 BFGS: 9 17:20:10 -135.492709 2.298222 BFGS: 10 17:20:10 -135.854226 2.295336 BFGS: 11 17:20:11 -136.216054 2.292217 BFGS: 12 17:20:11 -136.578335 2.288836 BFGS: 13 17:20:11 -136.943644 2.284918 BFGS: 14 17:20:12 -137.320272 2.279465 BFGS: 15 17:20:12 -137.683842 2.275156 BFGS: 16 17:20:12 -138.032333 2.272353 BFGS: 17 17:20:12 -138.381775 2.269150 BFGS: 18 17:20:13 -138.730053 2.265789 BFGS: 19 17:20:13 -139.077315 2.262249 BFGS: 20 17:20:14 -139.423518 2.258530 BFGS: 21 17:20:14 -139.768629 2.254632 BFGS: 22 17:20:14 -140.112616 2.250554 BFGS: 23 17:20:14 -140.455451 2.246296 BFGS: 24 17:20:15 -140.797107 2.241858 BFGS: 25 17:20:15 -141.137559 2.237238 BFGS: 26 17:20:15 -141.476785 2.232437 BFGS: 27 17:20:15 -141.814767 2.227455 BFGS: 28 17:20:15 -142.151489 2.222289 BFGS: 29 17:20:15 -142.486940 2.216941 BFGS: 30 17:20:16 -142.821111 2.211410 BFGS: 31 17:20:16 -143.153994 2.205695 BFGS: 32 17:20:16 -143.485588 2.199795 BFGS: 33 17:20:17 -143.815892 2.193710 BFGS: 34 17:20:17 -144.144910 2.187439 BFGS: 35 17:20:18 -144.472647 2.180982 BFGS: 36 17:20:18 -144.799115 2.174338 BFGS: 37 17:20:18 -145.124328 2.167506 BFGS: 38 17:20:19 -145.448306 2.160485 BFGS: 39 17:20:19 -145.771072 2.153273 BFGS: 40 17:20:19 -146.092660 2.145867 BFGS: 41 17:20:20 -146.413113 2.138267 BFGS: 42 17:20:20 -146.732483 2.130467 BFGS: 43 17:20:20 -147.050841 2.122463 BFGS: 44 17:20:20 -147.368278 2.114249 BFGS: 45 17:20:21 -147.684914 2.105815 BFGS: 46 17:20:21 -148.000915 2.097147 BFGS: 47 17:20:21 -148.316505 2.088223 BFGS: 48 17:20:21 -148.631990 2.079011 BFGS: 49 17:20:22 -148.947784 2.069461 BFGS: 50 17:20:22 -149.264411 2.059490 BFGS: 51 17:20:22 -149.582385 2.048981 BFGS: 52 17:20:22 -149.901687 2.037804 BFGS: 53 17:20:22 -150.220435 2.025993 BFGS: 54 17:20:23 -150.535310 2.013875 BFGS: 55 17:20:23 -150.846472 2.001473 BFGS: 56 17:20:23 -151.153978 1.988817 BFGS: 57 17:20:23 -151.457944 1.975923 BFGS: 58 17:20:23 -151.758441 1.962813 BFGS: 59 17:20:23 -152.055568 1.949499 BFGS: 60 17:20:23 -152.349392 1.935997 BFGS: 61 17:20:23 -152.640004 1.922314 BFGS: 62 17:20:23 -152.927459 1.908466 BFGS: 63 17:20:23 -153.211841 1.894452 BFGS: 64 17:20:23 -153.493188 1.880295 BFGS: 65 17:20:23 -153.771587 1.865982 BFGS: 66 17:20:23 -154.047056 1.851548 BFGS: 67 17:20:24 -154.319699 1.836953 BFGS: 68 17:20:24 -154.589500 1.822277 BFGS: 69 17:20:24 -154.856587 1.807399 BFGS: 70 17:20:24 -155.120911 1.792533 BFGS: 71 17:20:24 -155.382602 1.777326 BFGS: 72 17:20:24 -155.641665 1.762396 BFGS: 73 17:20:24 -155.898032 1.746747 BFGS: 74 17:20:25 -156.152193 1.732016 BFGS: 75 17:20:25 -156.403331 1.716011 BFGS: 76 17:20:25 -156.652555 1.700881 BFGS: 77 17:20:26 -156.898474 1.684538 BFGS: 78 17:20:26 -157.142746 1.669033 BFGS: 79 17:20:26 -157.383496 1.652388 BFGS: 80 17:20:26 -157.622768 1.636487 BFGS: 81 17:20:26 -157.858414 1.619563 BFGS: 82 17:20:26 -158.092730 1.603315 BFGS: 83 17:20:26 -158.323405 1.586163 BFGS: 84 17:20:27 -158.552722 1.569540 BFGS: 85 17:20:27 -158.778571 1.552202 BFGS: 86 17:20:28 -159.002968 1.535246 BFGS: 87 17:20:28 -159.224197 1.517776 BFGS: 88 17:20:28 -159.443734 1.500507 BFGS: 89 17:20:29 -159.660554 1.482947 BFGS: 90 17:20:29 -159.875413 1.465428 BFGS: 91 17:20:29 -160.087974 1.447789 BFGS: 92 17:20:30 -160.298450 1.430111 BFGS: 93 17:20:30 -160.506849 1.412385 BFGS: 94 17:20:31 -160.713242 1.394627 BFGS: 95 17:20:31 -160.917711 1.376858 BFGS: 96 17:20:31 -161.120377 1.359110 BFGS: 97 17:20:32 -161.321427 1.341439 BFGS: 98 17:20:32 -161.521189 1.323948 BFGS: 99 17:20:32 -161.720294 1.306845 BFGS: 100 17:20:33 -161.920075 1.290593 BFGS: 101 17:20:33 -162.123446 1.276300 BFGS: 102 17:20:34 -162.334518 1.266040 BFGS: 103 17:20:34 -162.513743 1.243708 BFGS: 104 17:20:35 -162.702989 1.226286 BFGS: 105 17:20:35 -162.889962 1.208671 BFGS: 106 17:20:35 -163.074631 1.190847 BFGS: 107 17:20:36 -163.257008 1.172813 BFGS: 108 17:20:36 -163.437105 1.154568 BFGS: 109 17:20:37 -163.614929 1.136113 BFGS: 110 17:20:37 -163.790489 1.117445 BFGS: 111 17:20:37 -163.963792 1.098565 BFGS: 112 17:20:37 -164.134842 1.079471 BFGS: 113 17:20:37 -164.303644 1.060162 BFGS: 114 17:20:38 -164.470200 1.040636 BFGS: 115 17:20:38 -164.634511 1.020891 BFGS: 116 17:20:38 -164.796576 1.000926 BFGS: 117 17:20:38 -164.956392 0.980738 BFGS: 118 17:20:38 -165.113957 0.960326 BFGS: 119 17:20:38 -165.269265 0.939686 BFGS: 120 17:20:38 -165.422307 0.918817 BFGS: 121 17:20:39 -165.573077 0.897714 BFGS: 122 17:20:39 -165.721563 0.876377 BFGS: 123 17:20:39 -165.867754 0.854801 BFGS: 124 17:20:39 -166.011634 0.832982 BFGS: 125 17:20:39 -166.153189 0.810919 BFGS: 126 17:20:39 -166.292401 0.788606 BFGS: 127 17:20:39 -166.429251 0.766040 BFGS: 128 17:20:39 -166.563717 0.743218 BFGS: 129 17:20:40 -166.695778 0.720134 BFGS: 130 17:20:40 -166.825407 0.696785 BFGS: 131 17:20:40 -166.952578 0.673167 BFGS: 132 17:20:40 -167.077263 0.649273 BFGS: 133 17:20:41 -167.199430 0.625100 BFGS: 134 17:20:41 -167.319047 0.600642 BFGS: 135 17:20:41 -167.436080 0.575895 BFGS: 136 17:20:41 -167.550492 0.550852 BFGS: 137 17:20:42 -167.662245 0.525507 BFGS: 138 17:20:42 -167.771296 0.499856 BFGS: 139 17:20:42 -167.877603 0.473890 BFGS: 140 17:20:43 -167.981121 0.447605 BFGS: 141 17:20:43 -168.081801 0.420993 BFGS: 142 17:20:43 -168.179595 0.394048 BFGS: 143 17:20:44 -168.274449 0.366761 BFGS: 144 17:20:44 -168.366309 0.339126 BFGS: 145 17:20:44 -168.455119 0.332118 BFGS: 146 17:20:44 -168.540819 0.326144 BFGS: 147 17:20:44 -168.623349 0.319667 BFGS: 148 17:20:44 -168.702646 0.312652 BFGS: 149 17:20:44 -168.778646 0.305061 BFGS: 150 17:20:45 -168.851285 0.296850 BFGS: 151 17:20:45 -168.920495 0.287967 BFGS: 152 17:20:45 -168.986215 0.278350 BFGS: 153 17:20:45 -169.048383 0.267923 BFGS: 154 17:20:46 -169.106945 0.256597 BFGS: 155 17:20:46 -169.161862 0.244256 BFGS: 156 17:20:46 -169.213117 0.230747 BFGS: 157 17:20:47 -169.260736 0.215856 BFGS: 158 17:20:47 -169.304820 0.199269 BFGS: 159 17:20:47 -169.345622 0.180483 BFGS: 160 17:20:48 -169.383733 0.158594 BFGS: 161 17:20:48 -169.420630 0.193459 BFGS: 162 17:20:48 -169.460936 0.229417 BFGS: 163 17:20:49 -169.497761 0.233524 BFGS: 164 17:20:49 -169.556035 0.196024 BFGS: 165 17:20:50 -169.586086 0.158796 BFGS: 166 17:20:50 -169.608328 0.121764 BFGS: 167 17:20:50 -169.624629 0.085060 BFGS: 168 17:20:50 -169.635215 0.048712 BFGS: 169 17:20:50 -169.640114 0.012777 BFGS: 170 17:20:51 -169.640499 0.006811 BFGS: 171 17:20:51 -169.640521 0.006171 BFGS: 172 17:20:51 -169.640593 0.002173 BFGS: 173 17:20:52 -169.640611 0.001857 BFGS: 174 17:20:52 -169.640620 0.000960 BFGS: 175 17:20:52 -169.640621 0.000826 BFGS: 176 17:20:52 -169.640622 0.000886 BFGS: 177 17:20:52 -169.640623 0.000906 BFGS: 178 17:20:53 -169.640625 0.000629 BFGS: 179 17:20:53 -169.640626 0.000202 BFGS: 180 17:20:53 -169.640626 0.000070 BFGS: 181 17:20:53 -169.640626 0.000049 BFGS: 182 17:20:54 -169.640626 0.000041 BFGS: 183 17:20:54 -169.640626 0.000024 BFGS: 184 17:20:54 -169.640626 0.000012 BFGS: 185 17:20:54 -169.640626 0.000004 BFGS: 186 17:20:54 -169.640626 0.000001 BFGS: 187 17:20:54 -169.640626 0.000000 BFGS: 188 17:20:55 -169.640626 0.000000 Minimization converged after 188 steps. Maximum force component: 2.2027994840516386e-09 eV/Angstrom Maximum stress component: 8.114685893438292e-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 ] [0.18107776 0.18107776 0.18107776] [0.81892224 0.81892224 0.18107776] [0.81892224 0.18107776 0.81892224] [0.18107776 0.81892224 0.81892224] [0.68107776 0.68107776 0.68107776] [0.31892224 0.31892224 0.68107776] [0.31892224 0.68107776 0.31892224] [0.68107776 0.31892224 0.31892224] [0.35479758 0.35479758 0.96499913] [0.64520242 0.64520242 0.96499913] [0.64520242 0.35479758 0.03500087] [0.35479758 0.64520242 0.03500087] [0.96499913 0.35479758 0.35479758] [0.96499913 0.64520242 0.64520242] [0.03500087 0.64520242 0.35479758] [0.03500087 0.35479758 0.64520242] [0.35479758 0.96499913 0.35479758] [0.64520242 0.96499913 0.64520242] [0.35479758 0.03500087 0.64520242] [0.64520242 0.03500087 0.35479758] [0.85479758 0.85479758 0.46499913] [0.14520242 0.14520242 0.46499913] [0.14520242 0.85479758 0.53500087] [0.85479758 0.14520242 0.53500087] [0.46499913 0.85479758 0.85479758] [0.46499913 0.14520242 0.14520242] [0.53500087 0.14520242 0.85479758] [0.53500087 0.85479758 0.14520242] [0.85479758 0.46499913 0.85479758] [0.14520242 0.46499913 0.14520242] [0.85479758 0.53500087 0.14520242] [0.14520242 0.53500087 0.85479758] [0.08910494 0.08910494 0.7199844 ] [0.91089506 0.91089506 0.7199844 ] [0.91089506 0.08910494 0.2800156 ] [0.08910494 0.91089506 0.2800156 ] [0.7199844 0.08910494 0.08910494] [0.7199844 0.91089506 0.91089506] [0.2800156 0.91089506 0.08910494] [0.2800156 0.08910494 0.91089506] [0.08910494 0.7199844 0.08910494] [0.91089506 0.7199844 0.91089506] [0.08910494 0.2800156 0.91089506] [0.91089506 0.2800156 0.08910494] [0.58910494 0.58910494 0.2199844 ] [0.41089506 0.41089506 0.2199844 ] [0.41089506 0.58910494 0.7800156 ] [0.58910494 0.41089506 0.7800156 ] [0.2199844 0.58910494 0.58910494] [0.2199844 0.41089506 0.41089506] [0.7800156 0.41089506 0.58910494] [0.7800156 0.58910494 0.41089506] [0.58910494 0.2199844 0.58910494] [0.41089506 0.2199844 0.41089506] [0.58910494 0.7800156 0.41089506] [0.41089506 0.7800156 0.58910494]] cellpar = Cell([[8.968823112329046, -3.36315487120098e-32, 7.068427557047485e-33], [1.4004939741958667e-33, 8.968823112329046, -3.2824990991011807e-19], [-7.070709029806931e-33, -3.282499099101026e-19, 8.968823112329046]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.36995200e-32 7.36995200e-32 7.36995200e-32] [ 4.80753294e-10 4.80753294e-10 4.80753294e-10] [-4.80753294e-10 -4.80753294e-10 4.80753294e-10] [-4.80753294e-10 4.80753294e-10 -4.80753294e-10] [ 4.80753294e-10 -4.80753294e-10 -4.80753294e-10] [ 4.80753294e-10 4.80753294e-10 4.80753294e-10] [-4.80753294e-10 -4.80753294e-10 4.80753294e-10] [-4.80753294e-10 4.80753294e-10 -4.80753294e-10] [ 4.80753294e-10 -4.80753294e-10 -4.80753294e-10] [-1.87501863e-09 -1.87501863e-09 -9.05970687e-10] [ 1.87501863e-09 1.87501863e-09 -9.05970687e-10] [ 1.87501863e-09 -1.87501863e-09 9.05970687e-10] [-1.87501863e-09 1.87501863e-09 9.05970687e-10] [-9.05970687e-10 -1.87501863e-09 -1.87501863e-09] [-9.05970687e-10 1.87501863e-09 1.87501863e-09] [ 9.05970687e-10 1.87501863e-09 -1.87501863e-09] [ 9.05970687e-10 -1.87501863e-09 1.87501863e-09] [-1.87501863e-09 -9.05970687e-10 -1.87501863e-09] [ 1.87501863e-09 -9.05970687e-10 1.87501863e-09] [-1.87501863e-09 9.05970687e-10 1.87501863e-09] [ 1.87501863e-09 9.05970687e-10 -1.87501863e-09] [-1.87501863e-09 -1.87501863e-09 -9.05970687e-10] [ 1.87501863e-09 1.87501863e-09 -9.05970687e-10] [ 1.87501863e-09 -1.87501863e-09 9.05970687e-10] [-1.87501863e-09 1.87501863e-09 9.05970687e-10] [-9.05970687e-10 -1.87501863e-09 -1.87501863e-09] [-9.05970687e-10 1.87501863e-09 1.87501863e-09] [ 9.05970687e-10 1.87501863e-09 -1.87501863e-09] [ 9.05970687e-10 -1.87501863e-09 1.87501863e-09] [-1.87501863e-09 -9.05970687e-10 -1.87501863e-09] [ 1.87501863e-09 -9.05970687e-10 1.87501863e-09] [-1.87501863e-09 9.05970687e-10 1.87501863e-09] [ 1.87501863e-09 9.05970687e-10 -1.87501863e-09] [-1.00925938e-09 -1.00925938e-09 -2.20279948e-09] [ 1.00925938e-09 1.00925938e-09 -2.20279948e-09] [ 1.00925938e-09 -1.00925938e-09 2.20279948e-09] [-1.00925938e-09 1.00925938e-09 2.20279948e-09] [-2.20279948e-09 -1.00925938e-09 -1.00925938e-09] [-2.20279948e-09 1.00925938e-09 1.00925938e-09] [ 2.20279948e-09 1.00925938e-09 -1.00925938e-09] [ 2.20279948e-09 -1.00925938e-09 1.00925938e-09] [-1.00925938e-09 -2.20279948e-09 -1.00925938e-09] [ 1.00925938e-09 -2.20279948e-09 1.00925938e-09] [-1.00925938e-09 2.20279948e-09 1.00925938e-09] [ 1.00925938e-09 2.20279948e-09 -1.00925938e-09] [-1.00925938e-09 -1.00925938e-09 -2.20279948e-09] [ 1.00925938e-09 1.00925938e-09 -2.20279948e-09] [ 1.00925938e-09 -1.00925938e-09 2.20279948e-09] [-1.00925938e-09 1.00925938e-09 2.20279948e-09] [-2.20279948e-09 -1.00925938e-09 -1.00925938e-09] [-2.20279948e-09 1.00925938e-09 1.00925938e-09] [ 2.20279948e-09 1.00925938e-09 -1.00925938e-09] [ 2.20279948e-09 -1.00925938e-09 1.00925938e-09] [-1.00925938e-09 -2.20279948e-09 -1.00925938e-09] [ 1.00925938e-09 -2.20279948e-09 1.00925938e-09] [-1.00925938e-09 2.20279948e-09 1.00925938e-09] [ 1.00925938e-09 2.20279948e-09 -1.00925938e-09]] stress = [ 8.11468589e-11 8.11468589e-11 8.11468589e-11 2.41267621e-30 -3.72092636e-59 -2.36066744e-60] energy per atom = -2.924838383636864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0