element(s): ['Cr'] 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: ['10.487', '0.54017355', '0.40330575', '0.47422541', '0.13511037', '0.75753757', '0.046196819', '0.19868096', '0.25283166'] model name: EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0.40330575 0.40330575 0. ] [0.47422541 0.13511037 0. ] [0.75753757 0.04619682 0. ] [0.19868096 0.19868096 0.25283166]] spacegroup = 136 cell = [[10.487, 0, 0], [0, 10.487, 0], [0, 0, 5.6648]] ========================================= Step Time Energy fmax BFGS: 0 17:37:32 -72.138269 3.3831 BFGS: 1 17:37:32 -72.688895 3.4122 BFGS: 2 17:37:32 -73.267952 3.4486 BFGS: 3 17:37:32 -73.859953 3.4899 BFGS: 4 17:37:32 -74.467246 3.5327 BFGS: 5 17:37:32 -75.090050 3.5721 BFGS: 6 17:37:32 -75.725333 3.6013 BFGS: 7 17:37:32 -76.366490 3.6166 BFGS: 8 17:37:32 -77.002776 3.6424 BFGS: 9 17:37:32 -77.623710 3.6606 BFGS: 10 17:37:32 -78.225308 3.6728 BFGS: 11 17:37:32 -78.807555 3.6801 BFGS: 12 17:37:32 -79.372722 3.6829 BFGS: 13 17:37:32 -79.923890 3.6813 BFGS: 14 17:37:32 -80.464104 3.6750 BFGS: 15 17:37:32 -80.996010 3.6640 BFGS: 16 17:37:32 -81.521804 3.6484 BFGS: 17 17:37:32 -82.043305 3.6286 BFGS: 18 17:37:32 -82.562072 3.6052 BFGS: 19 17:37:32 -83.079484 3.5790 BFGS: 20 17:37:32 -83.596742 3.5506 BFGS: 21 17:37:32 -84.114738 3.5207 BFGS: 22 17:37:32 -84.633827 3.4894 BFGS: 23 17:37:32 -85.153637 3.4569 BFGS: 24 17:37:32 -85.672951 3.4229 BFGS: 25 17:37:32 -86.189778 3.3876 BFGS: 26 17:37:32 -86.701910 3.3515 BFGS: 27 17:37:32 -87.207772 3.3157 BFGS: 28 17:37:32 -87.706891 3.2809 BFGS: 29 17:37:32 -88.199683 3.2481 BFGS: 30 17:37:32 -88.686899 3.2173 BFGS: 31 17:37:32 -89.169192 3.1885 BFGS: 32 17:37:32 -89.646936 3.1615 BFGS: 33 17:37:32 -90.120251 3.1363 BFGS: 34 17:37:32 -90.589105 3.1125 BFGS: 35 17:37:32 -91.053432 3.0901 BFGS: 36 17:37:32 -91.513214 3.0691 BFGS: 37 17:37:32 -91.968534 3.0496 BFGS: 38 17:37:32 -92.419546 3.0315 BFGS: 39 17:37:32 -92.866469 3.0147 BFGS: 40 17:37:32 -93.309535 2.9990 BFGS: 41 17:37:32 -93.748951 2.9841 BFGS: 42 17:37:32 -94.184874 2.9697 BFGS: 43 17:37:32 -94.617388 2.9553 BFGS: 44 17:37:32 -95.046484 2.9403 BFGS: 45 17:37:32 -95.472048 2.9241 BFGS: 46 17:37:32 -95.893851 2.9060 BFGS: 47 17:37:32 -96.311552 2.8854 BFGS: 48 17:37:32 -96.724714 2.8617 BFGS: 49 17:37:32 -97.132843 2.8344 BFGS: 50 17:37:32 -97.535440 2.8033 BFGS: 51 17:37:32 -97.932064 2.7683 BFGS: 52 17:37:32 -98.322391 2.7294 BFGS: 53 17:37:32 -98.706260 2.6869 BFGS: 54 17:37:32 -99.083668 2.6413 BFGS: 55 17:37:32 -99.454757 2.5932 BFGS: 56 17:37:32 -99.819757 2.5430 BFGS: 57 17:37:32 -100.178918 2.4912 BFGS: 58 17:37:32 -100.532454 2.4385 BFGS: 59 17:37:32 -100.880471 2.3853 BFGS: 60 17:37:32 -101.222940 2.3318 BFGS: 61 17:37:32 -101.559683 2.2784 BFGS: 62 17:37:32 -101.890395 2.2252 BFGS: 63 17:37:32 -102.214680 2.1722 BFGS: 64 17:37:32 -102.532110 2.1196 BFGS: 65 17:37:32 -102.842282 2.0672 BFGS: 66 17:37:32 -103.144861 2.0148 BFGS: 67 17:37:32 -103.439619 1.9622 BFGS: 68 17:37:32 -103.726440 1.9092 BFGS: 69 17:37:32 -104.005313 1.8554 BFGS: 70 17:37:32 -104.276313 1.8007 BFGS: 71 17:37:32 -104.539572 1.7446 BFGS: 72 17:37:32 -104.795250 1.6872 BFGS: 73 17:37:32 -105.043524 1.6282 BFGS: 74 17:37:32 -105.284578 1.5677 BFGS: 75 17:37:32 -105.518599 1.5058 BFGS: 76 17:37:32 -105.745786 1.4426 BFGS: 77 17:37:32 -105.966351 1.3782 BFGS: 78 17:37:32 -106.180520 1.3126 BFGS: 79 17:37:32 -106.388523 1.2460 BFGS: 80 17:37:32 -106.590595 1.1785 BFGS: 81 17:37:32 -106.786959 1.1098 BFGS: 82 17:37:32 -106.977830 1.0400 BFGS: 83 17:37:33 -107.163405 0.9690 BFGS: 84 17:37:33 -107.343857 0.8966 BFGS: 85 17:37:33 -107.519320 0.8225 BFGS: 86 17:37:33 -107.689844 0.7464 BFGS: 87 17:37:33 -107.855328 0.6749 BFGS: 88 17:37:33 -108.015398 0.6385 BFGS: 89 17:37:33 -108.167407 0.5985 BFGS: 90 17:37:33 -108.309812 0.5526 BFGS: 91 17:37:33 -108.440671 0.4981 BFGS: 92 17:37:33 -108.557247 0.4320 BFGS: 93 17:37:33 -108.656087 0.3524 BFGS: 94 17:37:33 -108.733366 0.2760 BFGS: 95 17:37:33 -108.785461 0.1934 BFGS: 96 17:37:33 -108.809953 0.1866 BFGS: 97 17:37:33 -108.814283 0.2072 BFGS: 98 17:37:33 -108.821808 0.2118 BFGS: 99 17:37:33 -108.830114 0.1792 BFGS: 100 17:37:33 -108.834731 0.1282 BFGS: 101 17:37:33 -108.836812 0.0912 BFGS: 102 17:37:33 -108.838498 0.0938 BFGS: 103 17:37:33 -108.840907 0.0936 BFGS: 104 17:37:33 -108.843076 0.0652 BFGS: 105 17:37:33 -108.844358 0.0504 BFGS: 106 17:37:33 -108.845108 0.0531 BFGS: 107 17:37:33 -108.845878 0.0527 BFGS: 108 17:37:33 -108.846730 0.0469 BFGS: 109 17:37:33 -108.847421 0.0419 BFGS: 110 17:37:33 -108.847840 0.0299 BFGS: 111 17:37:33 -108.848128 0.0283 BFGS: 112 17:37:33 -108.848370 0.0265 BFGS: 113 17:37:33 -108.848529 0.0191 BFGS: 114 17:37:33 -108.848603 0.0133 BFGS: 115 17:37:33 -108.848640 0.0084 BFGS: 116 17:37:33 -108.848664 0.0081 BFGS: 117 17:37:33 -108.848680 0.0075 BFGS: 118 17:37:33 -108.848693 0.0075 BFGS: 119 17:37:33 -108.848706 0.0079 BFGS: 120 17:37:33 -108.848723 0.0098 BFGS: 121 17:37:33 -108.848743 0.0111 BFGS: 122 17:37:33 -108.848764 0.0096 BFGS: 123 17:37:33 -108.848786 0.0070 BFGS: 124 17:37:33 -108.848806 0.0054 BFGS: 125 17:37:33 -108.848817 0.0029 BFGS: 126 17:37:33 -108.848821 0.0023 BFGS: 127 17:37:33 -108.848822 0.0024 BFGS: 128 17:37:33 -108.848824 0.0024 BFGS: 129 17:37:33 -108.848826 0.0021 BFGS: 130 17:37:33 -108.848830 0.0020 BFGS: 131 17:37:33 -108.848832 0.0015 BFGS: 132 17:37:33 -108.848833 0.0004 BFGS: 133 17:37:33 -108.848833 0.0000 BFGS: 134 17:37:33 -108.848833 0.0000 BFGS: 135 17:37:33 -108.848833 0.0000 BFGS: 136 17:37:33 -108.848833 0.0000 BFGS: 137 17:37:33 -108.848833 0.0000 Minimization converged after 137 steps. Maximum force component: 7.763755760866907e-09 eV/Angstrom Maximum stress component: 1.7278594197760964e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[4.04307828e-01 4.04307828e-01 4.23811708e-33] [5.95692172e-01 5.95692172e-01 0.00000000e+00] [9.56921717e-02 9.04307828e-01 5.00000000e-01] [9.04307828e-01 9.56921717e-02 5.00000000e-01] [4.74796908e-01 1.34918590e-01 1.95605404e-33] [5.25203092e-01 8.65081410e-01 0.00000000e+00] [3.65081410e-01 9.74796908e-01 5.00000000e-01] [6.34918590e-01 2.52030920e-02 5.00000000e-01] [2.52030920e-02 6.34918590e-01 5.00000000e-01] [9.74796908e-01 3.65081410e-01 5.00000000e-01] [1.34918590e-01 4.74796908e-01 0.00000000e+00] [8.65081410e-01 5.25203092e-01 6.52018013e-33] [7.57411635e-01 4.79616116e-02 0.00000000e+00] [2.42588365e-01 9.52038388e-01 9.12825218e-33] [4.52038388e-01 2.57411635e-01 5.00000000e-01] [5.47961612e-01 7.42588365e-01 5.00000000e-01] [7.42588365e-01 5.47961612e-01 5.00000000e-01] [2.57411635e-01 4.52038388e-01 5.00000000e-01] [4.79616116e-02 7.57411635e-01 0.00000000e+00] [9.52038388e-01 2.42588365e-01 3.26009006e-33] [1.94332365e-01 1.94332365e-01 2.53545999e-01] [8.05667635e-01 8.05667635e-01 2.53545999e-01] [3.05667635e-01 6.94332365e-01 7.53545999e-01] [6.94332365e-01 3.05667635e-01 7.53545999e-01] [3.05667635e-01 6.94332365e-01 2.46454001e-01] [6.94332365e-01 3.05667635e-01 2.46454001e-01] [1.94332365e-01 1.94332365e-01 7.46454001e-01] [8.05667635e-01 8.05667635e-01 7.46454001e-01]] cellpar = Cell([[8.745061529265902, -3.894496015484473e-36, 2.7100404966763754e-32], [3.3597001404702185e-36, 8.745061529265874, -3.04658303247351e-17], [-2.7608436784789906e-32, -1.6249508599083863e-17, 4.7260778840093725]]) forces = [[ 5.45513443e-09 5.45513443e-09 -1.90044632e-26] [-5.45513443e-09 -5.45513443e-09 1.90044632e-26] [-5.45513443e-09 5.45513443e-09 -1.90044632e-26] [ 5.45513443e-09 -5.45513443e-09 1.90044632e-26] [ 4.65264396e-09 -1.62397428e-10 5.65748884e-28] [-4.65264396e-09 1.62397428e-10 -5.65748884e-28] [ 1.62397428e-10 4.65264396e-09 -1.62087957e-26] [-1.62397428e-10 -4.65264396e-09 1.62087666e-26] [-4.65264396e-09 -1.62397428e-10 5.65745243e-28] [ 4.65264396e-09 1.62397428e-10 -5.65756166e-28] [-1.62397428e-10 4.65264396e-09 -1.62087703e-26] [ 1.62397428e-10 -4.65264396e-09 1.62088030e-26] [ 5.31722591e-10 -2.89375256e-09 1.00811840e-26] [-5.31722591e-10 2.89375256e-09 -1.00811258e-26] [ 2.89375256e-09 5.31722591e-10 -1.85234384e-27] [-2.89375256e-09 -5.31722591e-10 1.85240209e-27] [-5.31722591e-10 -2.89375256e-09 1.00811258e-26] [ 5.31722591e-10 2.89375256e-09 -1.00811840e-26] [-2.89375256e-09 5.31722591e-10 -1.85240209e-27] [ 2.89375256e-09 -5.31722591e-10 1.85234384e-27] [-3.96366354e-09 -3.96366354e-09 -7.76375576e-09] [ 3.96366354e-09 3.96366354e-09 -7.76375576e-09] [ 3.96366354e-09 -3.96366354e-09 -7.76375576e-09] [-3.96366354e-09 3.96366354e-09 -7.76375576e-09] [ 3.96366354e-09 -3.96366354e-09 7.76375576e-09] [-3.96366354e-09 3.96366354e-09 7.76375576e-09] [-3.96366354e-09 -3.96366354e-09 7.76375576e-09] [ 3.96366354e-09 3.96366354e-09 7.76375576e-09]] stress = [ 1.72785942e-10 1.72785942e-10 6.25424399e-11 -7.19173640e-26 9.02660851e-43 -1.24508726e-58] energy per atom = -3.8874583271123884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0