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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_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 10:59:18 -114.229772 1.063805 BFGS: 1 10:59:18 -114.353097 1.034334 BFGS: 2 10:59:18 -114.617209 0.940689 BFGS: 3 10:59:18 -114.785894 0.862729 BFGS: 4 10:59:19 -114.916312 0.796019 BFGS: 5 10:59:19 -115.026799 0.735137 BFGS: 6 10:59:19 -115.125160 0.709569 BFGS: 7 10:59:19 -115.217075 0.795955 BFGS: 8 10:59:20 -115.306569 0.842135 BFGS: 9 10:59:20 -115.395595 0.856923 BFGS: 10 10:59:20 -115.484372 0.842416 BFGS: 11 10:59:20 -115.571946 0.805730 BFGS: 12 10:59:20 -115.657635 0.756235 BFGS: 13 10:59:21 -115.740484 0.697412 BFGS: 14 10:59:21 -115.819443 0.632432 BFGS: 15 10:59:21 -115.893590 0.564933 BFGS: 16 10:59:21 -115.962047 0.501402 BFGS: 17 10:59:21 -116.023597 0.447149 BFGS: 18 10:59:22 -116.071867 0.274362 BFGS: 19 10:59:22 -116.095334 0.221405 BFGS: 20 10:59:22 -116.110221 0.200734 BFGS: 21 10:59:22 -116.128389 0.224125 BFGS: 22 10:59:22 -116.131823 0.223764 BFGS: 23 10:59:23 -116.135285 0.216017 BFGS: 24 10:59:23 -116.137792 0.206406 BFGS: 25 10:59:23 -116.145579 0.229556 BFGS: 26 10:59:23 -116.156449 0.334638 BFGS: 27 10:59:24 -116.182907 0.369172 BFGS: 28 10:59:24 -116.231922 0.353869 BFGS: 29 10:59:24 -116.295823 0.315620 BFGS: 30 10:59:24 -116.362028 0.277442 BFGS: 31 10:59:24 -116.418213 0.240092 BFGS: 32 10:59:25 -116.454615 0.210298 BFGS: 33 10:59:25 -116.466464 0.256091 BFGS: 34 10:59:25 -116.474613 0.244454 BFGS: 35 10:59:25 -116.506522 0.117763 BFGS: 36 10:59:25 -116.509996 0.077248 BFGS: 37 10:59:26 -116.512269 0.064987 BFGS: 38 10:59:26 -116.513296 0.056759 BFGS: 39 10:59:26 -116.514338 0.059992 BFGS: 40 10:59:26 -116.515436 0.060850 BFGS: 41 10:59:26 -116.516163 0.054278 BFGS: 42 10:59:27 -116.516606 0.062858 BFGS: 43 10:59:27 -116.516961 0.059568 BFGS: 44 10:59:27 -116.517414 0.039823 BFGS: 45 10:59:27 -116.517813 0.028004 BFGS: 46 10:59:27 -116.517994 0.011269 BFGS: 47 10:59:27 -116.518028 0.004205 BFGS: 48 10:59:28 -116.518033 0.002357 BFGS: 49 10:59:28 -116.518035 0.001839 BFGS: 50 10:59:28 -116.518037 0.001799 BFGS: 51 10:59:28 -116.518037 0.001015 BFGS: 52 10:59:28 -116.518037 0.000261 BFGS: 53 10:59:29 -116.518037 0.000036 BFGS: 54 10:59:29 -116.518037 0.000007 BFGS: 55 10:59:29 -116.518037 0.000002 BFGS: 56 10:59:29 -116.518037 0.000000 BFGS: 57 10:59:29 -116.518037 0.000000 Minimization converged after 57 steps. Maximum force component: 5.39534944817694e-09 eV/Angstrom Maximum stress component: 3.981389224052018e-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 = [[4.06013806e-01 4.06013806e-01 0.00000000e+00] [5.93986194e-01 5.93986194e-01 0.00000000e+00] [9.39861941e-02 9.06013806e-01 5.00000000e-01] [9.06013806e-01 9.39861941e-02 5.00000000e-01] [4.91996999e-01 1.36514450e-01 2.76696575e-33] [5.08003001e-01 8.63485550e-01 0.00000000e+00] [3.63485550e-01 9.91996999e-01 5.00000000e-01] [6.36514450e-01 8.00300098e-03 5.00000000e-01] [8.00300098e-03 6.36514450e-01 5.00000000e-01] [9.91996999e-01 3.63485550e-01 5.00000000e-01] [1.36514450e-01 4.91996999e-01 2.60420306e-33] [8.63485550e-01 5.08003001e-01 0.00000000e+00] [7.90600347e-01 1.19802216e-02 0.00000000e+00] [2.09399653e-01 9.88019778e-01 1.30210153e-33] [4.88019778e-01 2.90600347e-01 5.00000000e-01] [5.11980222e-01 7.09399653e-01 5.00000000e-01] [7.09399653e-01 5.11980222e-01 5.00000000e-01] [2.90600347e-01 4.88019778e-01 5.00000000e-01] [1.19802216e-02 7.90600347e-01 1.23699645e-32] [9.88019778e-01 2.09399653e-01 0.00000000e+00] [2.31102745e-01 2.31102745e-01 2.52343592e-01] [7.68897255e-01 7.68897255e-01 2.52343592e-01] [2.68897255e-01 7.31102745e-01 7.52343592e-01] [7.31102745e-01 2.68897255e-01 7.52343592e-01] [2.68897255e-01 7.31102745e-01 2.47656408e-01] [7.31102745e-01 2.68897255e-01 2.47656408e-01] [2.31102745e-01 2.31102745e-01 7.47656408e-01] [7.68897255e-01 7.68897255e-01 7.47656408e-01]] cellpar = Cell([[8.703981370094711, -5.6379056335445227e-36, -7.56367639184205e-32], [-3.607626546301113e-36, 8.703981370094715, 3.0423706761143214e-17], [1.801072133081655e-32, 1.577683832878752e-17, 4.733099285151568]]) forces = [[-2.00139909e-09 -2.00139909e-09 -6.99561030e-27] [ 2.00139909e-09 2.00139909e-09 6.99566864e-27] [ 2.00139909e-09 -2.00139909e-09 -6.99570510e-27] [-2.00139909e-09 2.00139909e-09 6.99570510e-27] [ 1.47823018e-09 5.39534945e-09 1.88587504e-26] [-1.47823018e-09 -5.39534945e-09 -1.88587796e-26] [-5.39534945e-09 1.47823018e-09 5.16697355e-27] [ 5.39534945e-09 -1.47823018e-09 -5.16697355e-27] [-1.47823018e-09 5.39534945e-09 1.88587869e-26] [ 1.47823018e-09 -5.39534945e-09 -1.88587577e-26] [ 5.39534945e-09 1.47823018e-09 5.16697081e-27] [-5.39534945e-09 -1.47823018e-09 -5.16697355e-27] [-3.17548163e-10 -1.01554060e-09 -3.54972556e-27] [ 3.17548163e-10 1.01554060e-09 3.54966930e-27] [ 1.01554060e-09 -3.17548163e-10 -1.10989259e-27] [-1.01554060e-09 3.17548163e-10 1.10989259e-27] [ 3.17548163e-10 -1.01554060e-09 -3.54969847e-27] [-3.17548163e-10 1.01554060e-09 3.54975681e-27] [-1.01554060e-09 -3.17548163e-10 -1.10987800e-27] [ 1.01554060e-09 3.17548163e-10 1.10988165e-27] [-1.37838016e-09 -1.37838016e-09 -1.79370049e-09] [ 1.37838016e-09 1.37838016e-09 -1.79370049e-09] [ 1.37838016e-09 -1.37838016e-09 -1.79370049e-09] [-1.37838016e-09 1.37838016e-09 -1.79370049e-09] [ 1.37838016e-09 -1.37838016e-09 1.79370049e-09] [-1.37838016e-09 1.37838016e-09 1.79370049e-09] [-1.37838016e-09 -1.37838016e-09 1.79370049e-09] [ 1.37838016e-09 1.37838016e-09 1.79370049e-09]] stress = [-1.19181207e-10 -1.19181207e-10 3.98138922e-10 3.51375030e-26 -2.99196763e-34 -1.80632038e-50] energy per atom = -4.161358474157735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0