element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 09:54:17 -105.925876 1.356788 BFGS: 1 09:54:17 -106.025605 1.350952 BFGS: 2 09:54:17 -106.253748 1.332898 BFGS: 3 09:54:17 -106.454054 1.310202 BFGS: 4 09:54:17 -106.634400 1.285302 BFGS: 5 09:54:17 -106.800610 1.259265 BFGS: 6 09:54:17 -106.956605 1.232013 BFGS: 7 09:54:17 -107.104948 1.203473 BFGS: 8 09:54:17 -107.247374 1.173935 BFGS: 9 09:54:17 -107.384997 1.143245 BFGS: 10 09:54:17 -107.518539 1.112194 BFGS: 11 09:54:17 -107.648741 1.082201 BFGS: 12 09:54:17 -107.776162 1.052624 BFGS: 13 09:54:17 -107.901181 1.023141 BFGS: 14 09:54:17 -108.024121 0.993756 BFGS: 15 09:54:17 -108.145240 0.964383 BFGS: 16 09:54:17 -108.264730 0.935053 BFGS: 17 09:54:17 -108.382763 0.906017 BFGS: 18 09:54:17 -108.499485 0.876892 BFGS: 19 09:54:17 -108.615115 0.847292 BFGS: 20 09:54:18 -108.729829 0.817534 BFGS: 21 09:54:18 -108.843715 0.787989 BFGS: 22 09:54:18 -108.956783 0.789658 BFGS: 23 09:54:18 -109.069029 0.795186 BFGS: 24 09:54:18 -109.180419 0.796742 BFGS: 25 09:54:18 -109.290809 0.794929 BFGS: 26 09:54:18 -109.399941 0.790033 BFGS: 27 09:54:18 -109.507418 0.781974 BFGS: 28 09:54:18 -109.612816 0.770485 BFGS: 29 09:54:18 -109.715671 0.754903 BFGS: 30 09:54:18 -109.815505 0.734949 BFGS: 31 09:54:18 -109.911803 0.710578 BFGS: 32 09:54:18 -110.004002 0.682082 BFGS: 33 09:54:18 -110.091513 0.649670 BFGS: 34 09:54:18 -110.173688 0.612902 BFGS: 35 09:54:18 -110.249628 0.569796 BFGS: 36 09:54:18 -110.318198 0.519257 BFGS: 37 09:54:18 -110.378261 0.460347 BFGS: 38 09:54:18 -110.428577 0.392314 BFGS: 39 09:54:18 -110.468008 0.313738 BFGS: 40 09:54:18 -110.495763 0.223744 BFGS: 41 09:54:18 -110.511440 0.127656 BFGS: 42 09:54:18 -110.516377 0.102955 BFGS: 43 09:54:18 -110.522795 0.076975 BFGS: 44 09:54:18 -110.524657 0.059925 BFGS: 45 09:54:18 -110.526123 0.050916 BFGS: 46 09:54:18 -110.527193 0.036599 BFGS: 47 09:54:18 -110.527885 0.034203 BFGS: 48 09:54:18 -110.528074 0.027993 BFGS: 49 09:54:18 -110.528137 0.024133 BFGS: 50 09:54:18 -110.528206 0.020744 BFGS: 51 09:54:19 -110.528288 0.018454 BFGS: 52 09:54:19 -110.528376 0.017997 BFGS: 53 09:54:19 -110.528486 0.020818 BFGS: 54 09:54:19 -110.528664 0.026107 BFGS: 55 09:54:19 -110.528946 0.026607 BFGS: 56 09:54:19 -110.529254 0.018176 BFGS: 57 09:54:19 -110.529440 0.011275 BFGS: 58 09:54:19 -110.529506 0.011214 BFGS: 59 09:54:19 -110.529530 0.008555 BFGS: 60 09:54:20 -110.529549 0.004874 BFGS: 61 09:54:20 -110.529557 0.002182 BFGS: 62 09:54:20 -110.529559 0.001892 BFGS: 63 09:54:20 -110.529559 0.001654 BFGS: 64 09:54:20 -110.529560 0.001365 BFGS: 65 09:54:20 -110.529560 0.000936 BFGS: 66 09:54:20 -110.529561 0.000819 BFGS: 67 09:54:21 -110.529561 0.000765 BFGS: 68 09:54:21 -110.529562 0.000882 BFGS: 69 09:54:21 -110.529562 0.000812 BFGS: 70 09:54:22 -110.529562 0.000516 BFGS: 71 09:54:22 -110.529563 0.000263 BFGS: 72 09:54:22 -110.529563 0.000083 BFGS: 73 09:54:23 -110.529563 0.000011 BFGS: 74 09:54:23 -110.529563 0.000001 BFGS: 75 09:54:23 -110.529563 0.000000 BFGS: 76 09:54:23 -110.529563 0.000000 BFGS: 77 09:54:24 -110.529563 0.000000 BFGS: 78 09:54:24 -110.529563 0.000000 Minimization converged after 78 steps. Maximum force component: 8.47142174107123e-09 eV/Angstrom Maximum stress component: 6.697006762626602e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.03946656e-01 4.03946656e-01 0.00000000e+00] [5.96053344e-01 5.96053344e-01 1.37088128e-33] [9.60533438e-02 9.03946656e-01 5.00000000e-01] [9.03946656e-01 9.60533438e-02 5.00000000e-01] [4.68224752e-01 1.31488494e-01 8.91072832e-33] [5.31775248e-01 8.68511506e-01 0.00000000e+00] [3.68511506e-01 9.68224752e-01 5.00000000e-01] [6.31488494e-01 3.17752477e-02 5.00000000e-01] [3.17752477e-02 6.31488494e-01 5.00000000e-01] [9.68224752e-01 3.68511506e-01 5.00000000e-01] [1.31488494e-01 4.68224752e-01 0.00000000e+00] [8.68511506e-01 5.31775248e-01 2.74176256e-33] [7.53236419e-01 5.71972432e-02 0.00000000e+00] [2.46763581e-01 9.42802757e-01 1.91923379e-32] [4.42802757e-01 2.53236419e-01 5.00000000e-01] [5.57197243e-01 7.46763581e-01 5.00000000e-01] [7.46763581e-01 5.57197243e-01 5.00000000e-01] [2.53236419e-01 4.42802757e-01 5.00000000e-01] [5.71972432e-02 7.53236419e-01 4.11264384e-33] [9.42802757e-01 2.46763581e-01 0.00000000e+00] [1.86623467e-01 1.86623467e-01 2.50477708e-01] [8.13376533e-01 8.13376533e-01 2.50477708e-01] [3.13376533e-01 6.86623467e-01 7.50477708e-01] [6.86623467e-01 3.13376533e-01 7.50477708e-01] [3.13376533e-01 6.86623467e-01 2.49522292e-01] [6.86623467e-01 3.13376533e-01 2.49522292e-01] [1.86623467e-01 1.86623467e-01 7.49522292e-01] [8.13376533e-01 8.13376533e-01 7.49522292e-01]] cellpar = Cell([[8.491066922247002, 2.4834215605659286e-37, 1.5454482487572687e-31], [1.12728884210357e-36, 8.49106692224701, 7.319366269533739e-17], [5.031266323477856e-32, 3.805875275251873e-17, 4.495630593390302]]) forces = [[-6.01490690e-10 -6.01490690e-10 -5.18489692e-27] [ 6.01490690e-10 6.01490690e-10 5.18489692e-27] [ 6.01490690e-10 -6.01490690e-10 -5.18489692e-27] [-6.01490690e-10 6.01490690e-10 5.18489692e-27] [-5.56477874e-10 -1.26250001e-09 -1.08828491e-26] [ 5.56477874e-10 1.26250001e-09 1.08828491e-26] [ 1.26250001e-09 -5.56477874e-10 -4.79682750e-27] [-1.26250001e-09 5.56477874e-10 4.79688291e-27] [ 5.56477874e-10 -1.26250001e-09 -1.08827937e-26] [-5.56477874e-10 1.26250001e-09 1.08828491e-26] [-1.26250001e-09 -5.56477874e-10 -4.79688291e-27] [ 1.26250001e-09 5.56477874e-10 4.79688291e-27] [-2.74534087e-11 -4.54016315e-10 -3.91368394e-27] [ 2.74534087e-11 4.54016315e-10 3.91371165e-27] [ 4.54016315e-10 -2.74534087e-11 -2.36539710e-28] [-4.54016315e-10 2.74534087e-11 2.36650536e-28] [ 2.74534087e-11 -4.54016315e-10 -3.91365623e-27] [-2.74534087e-11 4.54016315e-10 3.91365623e-27] [-4.54016315e-10 -2.74534087e-11 -2.36595123e-28] [ 4.54016315e-10 2.74534087e-11 2.36595123e-28] [ 7.45438207e-11 7.45438207e-11 -8.47142174e-09] [-7.45438207e-11 -7.45438207e-11 -8.47142174e-09] [-7.45438207e-11 7.45438207e-11 -8.47142174e-09] [ 7.45438207e-11 -7.45438207e-11 -8.47142174e-09] [-7.45438207e-11 7.45438207e-11 8.47142174e-09] [ 7.45438207e-11 -7.45438207e-11 8.47142174e-09] [ 7.45438207e-11 7.45438207e-11 8.47142174e-09] [-7.45438207e-11 -7.45438207e-11 8.47142174e-09]] stress = [ 6.69700676e-11 6.69700676e-11 -3.47309550e-11 -2.52173934e-26 -8.58450984e-43 5.04609112e-59] energy per atom = -3.947484378573379 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0