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 17:38:55 -114.229772 1.0638 BFGS: 1 17:38:55 -114.353097 1.0343 BFGS: 2 17:38:55 -114.617209 0.9407 BFGS: 3 17:38:55 -114.785894 0.8627 BFGS: 4 17:38:55 -114.916312 0.7960 BFGS: 5 17:38:55 -115.026799 0.7351 BFGS: 6 17:38:55 -115.125160 0.7096 BFGS: 7 17:38:55 -115.217075 0.7960 BFGS: 8 17:38:55 -115.306569 0.8421 BFGS: 9 17:38:55 -115.395595 0.8569 BFGS: 10 17:38:55 -115.484372 0.8424 BFGS: 11 17:38:56 -115.571946 0.8057 BFGS: 12 17:38:56 -115.657635 0.7562 BFGS: 13 17:38:56 -115.740484 0.6974 BFGS: 14 17:38:56 -115.819443 0.6324 BFGS: 15 17:38:56 -115.893590 0.5649 BFGS: 16 17:38:56 -115.962047 0.5014 BFGS: 17 17:38:56 -116.023597 0.4471 BFGS: 18 17:38:56 -116.071867 0.2744 BFGS: 19 17:38:56 -116.095334 0.2214 BFGS: 20 17:38:56 -116.110221 0.2007 BFGS: 21 17:38:56 -116.128389 0.2241 BFGS: 22 17:38:56 -116.131823 0.2238 BFGS: 23 17:38:56 -116.135285 0.2160 BFGS: 24 17:38:56 -116.137792 0.2064 BFGS: 25 17:38:56 -116.145579 0.2296 BFGS: 26 17:38:56 -116.156449 0.3346 BFGS: 27 17:38:56 -116.182907 0.3692 BFGS: 28 17:38:56 -116.231922 0.3539 BFGS: 29 17:38:56 -116.295823 0.3156 BFGS: 30 17:38:56 -116.362028 0.2774 BFGS: 31 17:38:56 -116.418213 0.2401 BFGS: 32 17:38:56 -116.454615 0.2103 BFGS: 33 17:38:56 -116.466464 0.2561 BFGS: 34 17:38:56 -116.474613 0.2445 BFGS: 35 17:38:56 -116.506522 0.1178 BFGS: 36 17:38:56 -116.509996 0.0772 BFGS: 37 17:38:56 -116.512269 0.0650 BFGS: 38 17:38:56 -116.513296 0.0568 BFGS: 39 17:38:56 -116.514338 0.0600 BFGS: 40 17:38:56 -116.515436 0.0609 BFGS: 41 17:38:56 -116.516163 0.0543 BFGS: 42 17:38:56 -116.516606 0.0629 BFGS: 43 17:38:56 -116.516961 0.0596 BFGS: 44 17:38:56 -116.517414 0.0398 BFGS: 45 17:38:56 -116.517813 0.0280 BFGS: 46 17:38:56 -116.517994 0.0113 BFGS: 47 17:38:56 -116.518028 0.0042 BFGS: 48 17:38:56 -116.518033 0.0024 BFGS: 49 17:38:56 -116.518035 0.0018 BFGS: 50 17:38:56 -116.518037 0.0018 BFGS: 51 17:38:56 -116.518037 0.0010 BFGS: 52 17:38:56 -116.518037 0.0003 BFGS: 53 17:38:56 -116.518037 0.0000 BFGS: 54 17:38:56 -116.518037 0.0000 BFGS: 55 17:38:57 -116.518037 0.0000 BFGS: 56 17:38:57 -116.518037 0.0000 BFGS: 57 17:38:57 -116.518037 0.0000 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