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 10:58:35 -72.138269 3.383145 BFGS: 1 10:58:35 -72.688895 3.412215 BFGS: 2 10:58:36 -73.267952 3.448613 BFGS: 3 10:58:36 -73.859953 3.489867 BFGS: 4 10:58:36 -74.467246 3.532744 BFGS: 5 10:58:36 -75.090050 3.572075 BFGS: 6 10:58:36 -75.725333 3.601279 BFGS: 7 10:58:37 -76.366490 3.616566 BFGS: 8 10:58:37 -77.002776 3.642418 BFGS: 9 10:58:37 -77.623710 3.660643 BFGS: 10 10:58:37 -78.225308 3.672810 BFGS: 11 10:58:38 -78.807555 3.680092 BFGS: 12 10:58:38 -79.372722 3.682943 BFGS: 13 10:58:38 -79.923890 3.681312 BFGS: 14 10:58:38 -80.464104 3.675039 BFGS: 15 10:58:39 -80.996010 3.664038 BFGS: 16 10:58:39 -81.521804 3.648443 BFGS: 17 10:58:39 -82.043305 3.628637 BFGS: 18 10:58:40 -82.562072 3.605240 BFGS: 19 10:58:40 -83.079484 3.578986 BFGS: 20 10:58:40 -83.596742 3.550610 BFGS: 21 10:58:40 -84.114738 3.520685 BFGS: 22 10:58:41 -84.633827 3.489450 BFGS: 23 10:58:41 -85.153637 3.456883 BFGS: 24 10:58:41 -85.672951 3.422888 BFGS: 25 10:58:41 -86.189778 3.387593 BFGS: 26 10:58:41 -86.701910 3.351537 BFGS: 27 10:58:42 -87.207772 3.315659 BFGS: 28 10:58:42 -87.706891 3.280950 BFGS: 29 10:58:42 -88.199683 3.248058 BFGS: 30 10:58:42 -88.686899 3.217275 BFGS: 31 10:58:43 -89.169192 3.188474 BFGS: 32 10:58:43 -89.646936 3.161546 BFGS: 33 10:58:43 -90.120251 3.136254 BFGS: 34 10:58:43 -90.589105 3.112455 BFGS: 35 10:58:43 -91.053432 3.090082 BFGS: 36 10:58:44 -91.513214 3.069130 BFGS: 37 10:58:44 -91.968534 3.049596 BFGS: 38 10:58:44 -92.419546 3.031468 BFGS: 39 10:58:44 -92.866469 3.014650 BFGS: 40 10:58:45 -93.309535 2.998957 BFGS: 41 10:58:45 -93.748951 2.984108 BFGS: 42 10:58:45 -94.184874 2.969728 BFGS: 43 10:58:45 -94.617388 2.955317 BFGS: 44 10:58:46 -95.046484 2.940313 BFGS: 45 10:58:46 -95.472048 2.924093 BFGS: 46 10:58:46 -95.893851 2.906002 BFGS: 47 10:58:46 -96.311552 2.885399 BFGS: 48 10:58:47 -96.724714 2.861703 BFGS: 49 10:58:47 -97.132843 2.834443 BFGS: 50 10:58:47 -97.535440 2.803344 BFGS: 51 10:58:48 -97.932064 2.768297 BFGS: 52 10:58:48 -98.322391 2.729386 BFGS: 53 10:58:48 -98.706260 2.686926 BFGS: 54 10:58:48 -99.083668 2.641339 BFGS: 55 10:58:49 -99.454757 2.593152 BFGS: 56 10:58:49 -99.819757 2.542991 BFGS: 57 10:58:49 -100.178918 2.491239 BFGS: 58 10:58:49 -100.532454 2.438541 BFGS: 59 10:58:50 -100.880471 2.385291 BFGS: 60 10:58:50 -101.222940 2.331827 BFGS: 61 10:58:50 -101.559683 2.278381 BFGS: 62 10:58:50 -101.890395 2.225153 BFGS: 63 10:58:51 -102.214680 2.172206 BFGS: 64 10:58:51 -102.532110 2.119557 BFGS: 65 10:58:51 -102.842282 2.067159 BFGS: 66 10:58:51 -103.144861 2.014751 BFGS: 67 10:58:51 -103.439619 1.962185 BFGS: 68 10:58:52 -103.726440 1.909182 BFGS: 69 10:58:52 -104.005313 1.855425 BFGS: 70 10:58:52 -104.276313 1.800654 BFGS: 71 10:58:52 -104.539572 1.744617 BFGS: 72 10:58:52 -104.795250 1.687157 BFGS: 73 10:58:53 -105.043524 1.628191 BFGS: 74 10:58:53 -105.284578 1.567727 BFGS: 75 10:58:53 -105.518599 1.505820 BFGS: 76 10:58:53 -105.745786 1.442593 BFGS: 77 10:58:53 -105.966351 1.378160 BFGS: 78 10:58:54 -106.180520 1.312628 BFGS: 79 10:58:54 -106.388523 1.246035 BFGS: 80 10:58:54 -106.590595 1.178455 BFGS: 81 10:58:54 -106.786959 1.109811 BFGS: 82 10:58:54 -106.977830 1.040045 BFGS: 83 10:58:55 -107.163405 0.969007 BFGS: 84 10:58:55 -107.343857 0.896554 BFGS: 85 10:58:55 -107.519320 0.822465 BFGS: 86 10:58:55 -107.689844 0.746447 BFGS: 87 10:58:55 -107.855328 0.674934 BFGS: 88 10:58:56 -108.015398 0.638490 BFGS: 89 10:58:56 -108.167407 0.598517 BFGS: 90 10:58:56 -108.309812 0.552642 BFGS: 91 10:58:56 -108.440671 0.498076 BFGS: 92 10:58:56 -108.557247 0.432020 BFGS: 93 10:58:56 -108.656087 0.352382 BFGS: 94 10:58:57 -108.733366 0.275997 BFGS: 95 10:58:57 -108.785461 0.193395 BFGS: 96 10:58:57 -108.809953 0.186617 BFGS: 97 10:58:57 -108.814283 0.207217 BFGS: 98 10:58:57 -108.821808 0.211792 BFGS: 99 10:58:58 -108.830114 0.179190 BFGS: 100 10:58:58 -108.834731 0.128223 BFGS: 101 10:58:58 -108.836812 0.091238 BFGS: 102 10:58:58 -108.838498 0.093767 BFGS: 103 10:58:59 -108.840907 0.093647 BFGS: 104 10:58:59 -108.843076 0.065152 BFGS: 105 10:58:59 -108.844358 0.050425 BFGS: 106 10:58:59 -108.845108 0.053114 BFGS: 107 10:59:00 -108.845878 0.052655 BFGS: 108 10:59:00 -108.846730 0.046896 BFGS: 109 10:59:00 -108.847421 0.041887 BFGS: 110 10:59:00 -108.847840 0.029896 BFGS: 111 10:59:00 -108.848128 0.028326 BFGS: 112 10:59:01 -108.848370 0.026508 BFGS: 113 10:59:01 -108.848529 0.019149 BFGS: 114 10:59:01 -108.848603 0.013263 BFGS: 115 10:59:01 -108.848640 0.008389 BFGS: 116 10:59:01 -108.848664 0.008086 BFGS: 117 10:59:02 -108.848680 0.007511 BFGS: 118 10:59:02 -108.848693 0.007538 BFGS: 119 10:59:02 -108.848706 0.007860 BFGS: 120 10:59:02 -108.848723 0.009781 BFGS: 121 10:59:02 -108.848743 0.011101 BFGS: 122 10:59:02 -108.848764 0.009555 BFGS: 123 10:59:03 -108.848786 0.007020 BFGS: 124 10:59:03 -108.848806 0.005366 BFGS: 125 10:59:03 -108.848817 0.002887 BFGS: 126 10:59:03 -108.848821 0.002315 BFGS: 127 10:59:03 -108.848822 0.002396 BFGS: 128 10:59:03 -108.848824 0.002379 BFGS: 129 10:59:04 -108.848826 0.002113 BFGS: 130 10:59:04 -108.848830 0.002031 BFGS: 131 10:59:04 -108.848832 0.001462 BFGS: 132 10:59:04 -108.848833 0.000441 BFGS: 133 10:59:04 -108.848833 0.000042 BFGS: 134 10:59:04 -108.848833 0.000004 BFGS: 135 10:59:05 -108.848833 0.000000 BFGS: 136 10:59:05 -108.848833 0.000000 BFGS: 137 10:59:05 -108.848833 0.000000 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