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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 09:53:58 -110.886946 2.084882 BFGS: 1 09:53:59 -111.097597 2.044978 BFGS: 2 09:53:59 -111.427447 1.979651 BFGS: 3 09:53:59 -111.731403 1.915399 BFGS: 4 09:53:59 -112.011689 1.852022 BFGS: 5 09:53:59 -112.270443 1.789051 BFGS: 6 09:53:59 -112.509721 1.726017 BFGS: 7 09:53:59 -112.731395 1.662676 BFGS: 8 09:53:59 -112.937243 1.599166 BFGS: 9 09:53:59 -113.128956 1.535572 BFGS: 10 09:53:59 -113.308110 1.471963 BFGS: 11 09:53:59 -113.476160 1.408488 BFGS: 12 09:53:59 -113.634434 1.345255 BFGS: 13 09:53:59 -113.784118 1.282308 BFGS: 14 09:53:59 -113.926257 1.219643 BFGS: 15 09:53:59 -114.061767 1.157368 BFGS: 16 09:53:59 -114.191452 1.095677 BFGS: 17 09:53:59 -114.316017 1.034721 BFGS: 18 09:53:59 -114.436069 0.974643 BFGS: 19 09:53:59 -114.552111 0.915475 BFGS: 20 09:53:59 -114.664557 0.857296 BFGS: 21 09:53:59 -114.773735 0.800062 BFGS: 22 09:53:59 -114.879886 0.743633 BFGS: 23 09:53:59 -114.983184 0.721589 BFGS: 24 09:53:59 -115.083731 0.726528 BFGS: 25 09:53:59 -115.181546 0.725118 BFGS: 26 09:53:59 -115.276565 0.717120 BFGS: 27 09:53:59 -115.368651 0.702359 BFGS: 28 09:53:59 -115.457607 0.680579 BFGS: 29 09:53:59 -115.543106 0.643571 BFGS: 30 09:53:59 -115.623894 0.574436 BFGS: 31 09:53:59 -115.698196 0.511694 BFGS: 32 09:53:59 -115.764610 0.526974 BFGS: 33 09:53:59 -115.822453 0.578480 BFGS: 34 09:53:59 -115.871758 0.625958 BFGS: 35 09:53:59 -115.912830 0.665561 BFGS: 36 09:53:59 -115.947998 0.682765 BFGS: 37 09:53:59 -115.974198 0.642262 BFGS: 38 09:53:59 -116.010418 0.548688 BFGS: 39 09:53:59 -116.035849 0.451289 BFGS: 40 09:53:59 -116.054708 0.355359 BFGS: 41 09:54:00 -116.070839 0.264658 BFGS: 42 09:54:00 -116.087087 0.198966 BFGS: 43 09:54:00 -116.104742 0.219903 BFGS: 44 09:54:00 -116.123924 0.221675 BFGS: 45 09:54:00 -116.143858 0.200574 BFGS: 46 09:54:00 -116.162781 0.222103 BFGS: 47 09:54:00 -116.175128 0.244247 BFGS: 48 09:54:00 -116.180584 0.175822 BFGS: 49 09:54:00 -116.184141 0.060241 BFGS: 50 09:54:00 -116.185140 0.042559 BFGS: 51 09:54:00 -116.185618 0.030992 BFGS: 52 09:54:00 -116.185958 0.034707 BFGS: 53 09:54:00 -116.186308 0.034598 BFGS: 54 09:54:00 -116.186570 0.037700 BFGS: 55 09:54:00 -116.186748 0.034222 BFGS: 56 09:54:00 -116.186887 0.027586 BFGS: 57 09:54:00 -116.187079 0.021129 BFGS: 58 09:54:00 -116.187429 0.030354 BFGS: 59 09:54:00 -116.188082 0.037179 BFGS: 60 09:54:00 -116.189091 0.040939 BFGS: 61 09:54:00 -116.190186 0.041825 BFGS: 62 09:54:01 -116.191037 0.029578 BFGS: 63 09:54:01 -116.191546 0.015974 BFGS: 64 09:54:01 -116.191746 0.013321 BFGS: 65 09:54:01 -116.191830 0.005683 BFGS: 66 09:54:01 -116.191841 0.001520 BFGS: 67 09:54:01 -116.191843 0.000379 BFGS: 68 09:54:01 -116.191843 0.000086 BFGS: 69 09:54:01 -116.191843 0.000036 BFGS: 70 09:54:02 -116.191843 0.000009 BFGS: 71 09:54:02 -116.191843 0.000004 BFGS: 72 09:54:02 -116.191843 0.000001 BFGS: 73 09:54:02 -116.191843 0.000000 BFGS: 74 09:54:02 -116.191843 0.000000 BFGS: 75 09:54:03 -116.191843 0.000000 Minimization converged after 75 steps. Maximum force component: 8.410862703496028e-09 eV/Angstrom Maximum stress component: 2.2677825512133742e-10 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 = [[4.03828712e-01 4.03828712e-01 1.81163845e-33] [5.96171288e-01 5.96171288e-01 0.00000000e+00] [9.61712883e-02 9.03828712e-01 5.00000000e-01] [9.03828712e-01 9.61712883e-02 5.00000000e-01] [4.87227444e-01 1.37705810e-01 0.00000000e+00] [5.12772556e-01 8.62294190e-01 9.88166430e-34] [3.62294190e-01 9.87227444e-01 5.00000000e-01] [6.37705810e-01 1.27725558e-02 5.00000000e-01] [1.27725558e-02 6.37705810e-01 5.00000000e-01] [9.87227444e-01 3.62294190e-01 5.00000000e-01] [1.37705810e-01 4.87227444e-01 9.88166430e-34] [8.62294190e-01 5.12772556e-01 0.00000000e+00] [7.71768591e-01 2.67645162e-02 8.67733646e-33] [2.28231409e-01 9.73235484e-01 0.00000000e+00] [4.73235484e-01 2.71768591e-01 5.00000000e-01] [5.26764516e-01 7.28231409e-01 5.00000000e-01] [7.28231409e-01 5.26764516e-01 5.00000000e-01] [2.71768591e-01 4.73235484e-01 5.00000000e-01] [2.67645162e-02 7.71768591e-01 5.59960977e-33] [9.73235484e-01 2.28231409e-01 0.00000000e+00] [2.20950448e-01 2.20950448e-01 2.52862413e-01] [7.79049552e-01 7.79049552e-01 2.52862413e-01] [2.79049552e-01 7.20950448e-01 7.52862413e-01] [7.20950448e-01 2.79049552e-01 7.52862413e-01] [2.79049552e-01 7.20950448e-01 2.47137587e-01] [7.20950448e-01 2.79049552e-01 2.47137587e-01] [2.20950448e-01 2.20950448e-01 7.47137587e-01] [7.79049552e-01 7.79049552e-01 7.47137587e-01]] cellpar = Cell([[8.522187064374416, 3.140991846678724e-36, 6.935827397835485e-32], [-4.615473381193999e-37, 8.522187064374421, 1.1997313431162835e-17], [1.172170961936848e-31, 6.342866754448675e-18, 4.677584390510127]]) forces = [[-2.09329488e-09 -2.09329488e-09 -2.94688612e-27] [ 2.09329488e-09 2.09329488e-09 2.94682847e-27] [ 2.09329488e-09 -2.09329488e-09 -2.94682847e-27] [-2.09329488e-09 2.09329488e-09 2.94688612e-27] [ 2.94631881e-09 -8.41086270e-09 -1.18405939e-26] [-2.94631881e-09 8.41086270e-09 1.18405362e-26] [ 8.41086270e-09 2.94631881e-09 4.14775103e-27] [-8.41086270e-09 -2.94631881e-09 -4.14780869e-27] [-2.94631881e-09 -8.41086270e-09 -1.18405362e-26] [ 2.94631881e-09 8.41086270e-09 1.18405939e-26] [-8.41086270e-09 2.94631881e-09 4.14780869e-27] [ 8.41086270e-09 -2.94631881e-09 -4.14775103e-27] [ 3.05516956e-09 1.47818473e-09 2.08095003e-27] [-3.05516956e-09 -1.47818473e-09 -2.08095003e-27] [-1.47818473e-09 3.05516956e-09 4.30104595e-27] [ 1.47818473e-09 -3.05516956e-09 -4.30104595e-27] [-3.05516956e-09 1.47818473e-09 2.08095003e-27] [ 3.05516956e-09 -1.47818473e-09 -2.08095003e-27] [ 1.47818473e-09 3.05516956e-09 4.30110361e-27] [-1.47818473e-09 -3.05516956e-09 -4.30110361e-27] [-9.04286952e-10 -9.04286952e-10 -8.48723104e-10] [ 9.04286952e-10 9.04286952e-10 -8.48723104e-10] [ 9.04286952e-10 -9.04286952e-10 -8.48723104e-10] [-9.04286952e-10 9.04286952e-10 -8.48723104e-10] [ 9.04286952e-10 -9.04286952e-10 8.48723104e-10] [-9.04286952e-10 9.04286952e-10 8.48723104e-10] [-9.04286952e-10 -9.04286952e-10 8.48723104e-10] [ 9.04286952e-10 9.04286952e-10 8.48723104e-10]] stress = [-2.26778255e-10 -2.26778255e-10 -3.40836588e-11 -1.16865007e-26 -1.54602942e-34 2.05197598e-50] energy per atom = -4.1497086633543985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0