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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 17:39:42 -107.267583 0.9825 BFGS: 1 17:39:42 -107.377778 0.9885 BFGS: 2 17:39:42 -107.699941 1.0067 BFGS: 3 17:39:42 -107.938079 1.0125 BFGS: 4 17:39:42 -108.100015 0.9976 BFGS: 5 17:39:42 -108.202089 0.9626 BFGS: 6 17:39:42 -108.275083 0.9174 BFGS: 7 17:39:42 -108.344909 0.8713 BFGS: 8 17:39:42 -108.418938 0.8272 BFGS: 9 17:39:42 -108.496469 0.7852 BFGS: 10 17:39:42 -108.575625 0.7447 BFGS: 11 17:39:42 -108.655010 0.7054 BFGS: 12 17:39:42 -108.733797 0.6669 BFGS: 13 17:39:42 -108.811498 0.6290 BFGS: 14 17:39:42 -108.887768 0.5913 BFGS: 15 17:39:42 -108.962293 0.5533 BFGS: 16 17:39:42 -109.034758 0.5149 BFGS: 17 17:39:42 -109.104843 0.4756 BFGS: 18 17:39:42 -109.172236 0.4353 BFGS: 19 17:39:42 -109.236649 0.3942 BFGS: 20 17:39:42 -109.297827 0.3799 BFGS: 21 17:39:42 -109.355572 0.3898 BFGS: 22 17:39:42 -109.409764 0.3992 BFGS: 23 17:39:42 -109.460379 0.4088 BFGS: 24 17:39:42 -109.507273 0.4195 BFGS: 25 17:39:42 -109.550162 0.4304 BFGS: 26 17:39:42 -109.588893 0.4373 BFGS: 27 17:39:42 -109.623518 0.4273 BFGS: 28 17:39:42 -109.653688 0.4084 BFGS: 29 17:39:42 -109.676884 0.4166 BFGS: 30 17:39:42 -109.690994 0.3933 BFGS: 31 17:39:42 -109.724083 0.2941 BFGS: 32 17:39:42 -109.736285 0.2480 BFGS: 33 17:39:42 -109.752900 0.2002 BFGS: 34 17:39:42 -109.776583 0.1759 BFGS: 35 17:39:42 -109.803001 0.2151 BFGS: 36 17:39:42 -109.828677 0.2093 BFGS: 37 17:39:42 -109.843529 0.1371 BFGS: 38 17:39:42 -109.847195 0.0870 BFGS: 39 17:39:42 -109.850464 0.0726 BFGS: 40 17:39:42 -109.851046 0.0670 BFGS: 41 17:39:42 -109.851439 0.0636 BFGS: 42 17:39:42 -109.851986 0.0608 BFGS: 43 17:39:42 -109.852828 0.0584 BFGS: 44 17:39:42 -109.853899 0.0564 BFGS: 45 17:39:42 -109.855015 0.0538 BFGS: 46 17:39:42 -109.856073 0.0485 BFGS: 47 17:39:42 -109.857139 0.0501 BFGS: 48 17:39:42 -109.858133 0.0490 BFGS: 49 17:39:42 -109.858776 0.0328 BFGS: 50 17:39:42 -109.859034 0.0147 BFGS: 51 17:39:42 -109.859124 0.0101 BFGS: 52 17:39:42 -109.859166 0.0056 BFGS: 53 17:39:42 -109.859183 0.0028 BFGS: 54 17:39:42 -109.859186 0.0007 BFGS: 55 17:39:42 -109.859187 0.0005 BFGS: 56 17:39:42 -109.859187 0.0004 BFGS: 57 17:39:42 -109.859187 0.0002 BFGS: 58 17:39:42 -109.859187 0.0000 BFGS: 59 17:39:42 -109.859187 0.0000 BFGS: 60 17:39:42 -109.859187 0.0000 BFGS: 61 17:39:42 -109.859187 0.0000 BFGS: 62 17:39:42 -109.859187 0.0000 BFGS: 63 17:39:42 -109.859187 0.0000 BFGS: 64 17:39:42 -109.859187 0.0000 Minimization converged after 64 steps. Maximum force component: 2.399063494954238e-09 eV/Angstrom Maximum stress component: 6.318369747171195e-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 = [[4.04177987e-01 4.04177987e-01 6.47392570e-34] [5.95822013e-01 5.95822013e-01 0.00000000e+00] [9.58220125e-02 9.04177987e-01 5.00000000e-01] [9.04177987e-01 9.58220125e-02 5.00000000e-01] [4.79420376e-01 1.34623921e-01 1.29478514e-33] [5.20579624e-01 8.65376079e-01 0.00000000e+00] [3.65376079e-01 9.79420376e-01 5.00000000e-01] [6.34623921e-01 2.05796240e-02 5.00000000e-01] [2.05796240e-02 6.34623921e-01 5.00000000e-01] [9.79420376e-01 3.65376079e-01 5.00000000e-01] [1.34623921e-01 4.79420376e-01 1.05201293e-32] [8.65376079e-01 5.20579624e-01 0.00000000e+00] [7.73507922e-01 3.22891059e-02 6.39300163e-33] [2.26492078e-01 9.67710894e-01 0.00000000e+00] [4.67710894e-01 2.73507922e-01 5.00000000e-01] [5.32289106e-01 7.26492078e-01 5.00000000e-01] [7.26492078e-01 5.32289106e-01 5.00000000e-01] [2.73507922e-01 4.67710894e-01 5.00000000e-01] [3.22891059e-02 7.73507922e-01 0.00000000e+00] [9.67710894e-01 2.26492078e-01 6.47392570e-34] [2.06659728e-01 2.06659728e-01 2.51580209e-01] [7.93340272e-01 7.93340272e-01 2.51580209e-01] [2.93340272e-01 7.06659728e-01 7.51580209e-01] [7.06659728e-01 2.93340272e-01 7.51580209e-01] [2.93340272e-01 7.06659728e-01 2.48419791e-01] [7.06659728e-01 2.93340272e-01 2.48419791e-01] [2.06659728e-01 2.06659728e-01 7.48419791e-01] [7.93340272e-01 7.93340272e-01 7.48419791e-01]] cellpar = Cell([[8.643010183268677, -6.337199303739329e-37, 6.6865023305431675e-34], [6.878601819138598e-36, 8.643010183268673, -1.3304482431659019e-17], [3.246611948704033e-32, -6.8014149680922044e-18, 4.7598444198173535]]) forces = [[ 3.97502071e-10 3.97502071e-10 -6.11917925e-28] [-3.97502071e-10 -3.97502071e-10 6.11943593e-28] [-3.97502071e-10 3.97502071e-10 -6.11947260e-28] [ 3.97502071e-10 -3.97502071e-10 6.11888590e-28] [-6.77475228e-10 -1.63582981e-09 2.51805968e-27] [ 6.77475228e-10 1.63582981e-09 -2.51805968e-27] [ 1.63582981e-09 -6.77475228e-10 1.04286089e-27] [-1.63582981e-09 6.77475228e-10 -1.04286089e-27] [ 6.77475228e-10 -1.63582981e-09 2.51803034e-27] [-6.77475228e-10 1.63582981e-09 -2.51808901e-27] [-1.63582981e-09 -6.77475228e-10 1.04287555e-27] [ 1.63582981e-09 6.77475228e-10 -1.04287555e-27] [-1.64511698e-09 -2.39906349e-09 3.69300484e-27] [ 1.64511698e-09 2.39906349e-09 -3.69294250e-27] [ 2.39906349e-09 -1.64511698e-09 2.53244374e-27] [-2.39906349e-09 1.64511698e-09 -2.53244374e-27] [ 1.64511698e-09 -2.39906349e-09 3.69296084e-27] [-1.64511698e-09 2.39906349e-09 -3.69296084e-27] [-2.39906349e-09 -1.64511698e-09 2.53239974e-27] [ 2.39906349e-09 1.64511698e-09 -2.53239974e-27] [-7.52574307e-10 -7.52574307e-10 -1.73835377e-09] [ 7.52574307e-10 7.52574307e-10 -1.73835377e-09] [ 7.52574307e-10 -7.52574307e-10 -1.73835377e-09] [-7.52574307e-10 7.52574307e-10 -1.73835377e-09] [ 7.52574307e-10 -7.52574307e-10 1.73835377e-09] [-7.52574307e-10 7.52574307e-10 1.73835377e-09] [-7.52574307e-10 -7.52574307e-10 1.73835377e-09] [ 7.52574307e-10 7.52574307e-10 1.73835377e-09]] stress = [-2.93120667e-12 -2.93120667e-12 6.31836975e-11 -6.09844992e-27 1.50700064e-43 -1.67310046e-59] energy per atom = -3.923542378315665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0