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 17:39:53 -105.925876 1.3568 BFGS: 1 17:39:53 -106.025605 1.3510 BFGS: 2 17:39:53 -106.253748 1.3329 BFGS: 3 17:39:53 -106.454054 1.3102 BFGS: 4 17:39:53 -106.634400 1.2853 BFGS: 5 17:39:53 -106.800610 1.2593 BFGS: 6 17:39:53 -106.956605 1.2320 BFGS: 7 17:39:53 -107.104948 1.2035 BFGS: 8 17:39:53 -107.247374 1.1739 BFGS: 9 17:39:53 -107.384997 1.1432 BFGS: 10 17:39:53 -107.518539 1.1122 BFGS: 11 17:39:53 -107.648741 1.0822 BFGS: 12 17:39:53 -107.776162 1.0526 BFGS: 13 17:39:53 -107.901181 1.0231 BFGS: 14 17:39:53 -108.024121 0.9938 BFGS: 15 17:39:53 -108.145240 0.9644 BFGS: 16 17:39:53 -108.264730 0.9351 BFGS: 17 17:39:53 -108.382763 0.9060 BFGS: 18 17:39:53 -108.499485 0.8769 BFGS: 19 17:39:53 -108.615115 0.8473 BFGS: 20 17:39:53 -108.729829 0.8175 BFGS: 21 17:39:53 -108.843715 0.7880 BFGS: 22 17:39:53 -108.956783 0.7897 BFGS: 23 17:39:53 -109.069029 0.7952 BFGS: 24 17:39:53 -109.180419 0.7967 BFGS: 25 17:39:53 -109.290809 0.7949 BFGS: 26 17:39:53 -109.399941 0.7900 BFGS: 27 17:39:53 -109.507418 0.7820 BFGS: 28 17:39:53 -109.612816 0.7705 BFGS: 29 17:39:53 -109.715671 0.7549 BFGS: 30 17:39:53 -109.815505 0.7349 BFGS: 31 17:39:53 -109.911803 0.7106 BFGS: 32 17:39:53 -110.004002 0.6821 BFGS: 33 17:39:53 -110.091513 0.6497 BFGS: 34 17:39:53 -110.173688 0.6129 BFGS: 35 17:39:53 -110.249628 0.5698 BFGS: 36 17:39:53 -110.318198 0.5193 BFGS: 37 17:39:53 -110.378261 0.4603 BFGS: 38 17:39:53 -110.428577 0.3923 BFGS: 39 17:39:53 -110.468008 0.3137 BFGS: 40 17:39:53 -110.495763 0.2237 BFGS: 41 17:39:53 -110.511440 0.1277 BFGS: 42 17:39:53 -110.516377 0.1030 BFGS: 43 17:39:53 -110.522795 0.0770 BFGS: 44 17:39:53 -110.524657 0.0599 BFGS: 45 17:39:53 -110.526123 0.0509 BFGS: 46 17:39:54 -110.527193 0.0366 BFGS: 47 17:39:54 -110.527885 0.0342 BFGS: 48 17:39:54 -110.528074 0.0280 BFGS: 49 17:39:54 -110.528137 0.0241 BFGS: 50 17:39:54 -110.528206 0.0207 BFGS: 51 17:39:54 -110.528288 0.0185 BFGS: 52 17:39:54 -110.528376 0.0180 BFGS: 53 17:39:54 -110.528486 0.0208 BFGS: 54 17:39:54 -110.528664 0.0261 BFGS: 55 17:39:54 -110.528946 0.0266 BFGS: 56 17:39:54 -110.529254 0.0182 BFGS: 57 17:39:54 -110.529440 0.0113 BFGS: 58 17:39:54 -110.529506 0.0112 BFGS: 59 17:39:54 -110.529530 0.0086 BFGS: 60 17:39:54 -110.529549 0.0049 BFGS: 61 17:39:54 -110.529557 0.0022 BFGS: 62 17:39:54 -110.529559 0.0019 BFGS: 63 17:39:54 -110.529559 0.0017 BFGS: 64 17:39:54 -110.529560 0.0014 BFGS: 65 17:39:54 -110.529560 0.0009 BFGS: 66 17:39:54 -110.529561 0.0008 BFGS: 67 17:39:54 -110.529561 0.0008 BFGS: 68 17:39:54 -110.529562 0.0009 BFGS: 69 17:39:54 -110.529562 0.0008 BFGS: 70 17:39:54 -110.529562 0.0005 BFGS: 71 17:39:54 -110.529563 0.0003 BFGS: 72 17:39:54 -110.529563 0.0001 BFGS: 73 17:39:54 -110.529563 0.0000 BFGS: 74 17:39:54 -110.529563 0.0000 BFGS: 75 17:39:54 -110.529563 0.0000 BFGS: 76 17:39:54 -110.529563 0.0000 BFGS: 77 17:39:54 -110.529563 0.0000 BFGS: 78 17:39:54 -110.529563 0.0000 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