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_ZhouFosterSills_2018_FeNiCr__MO_036303866285_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 17:52:50 -111.482629 0.977905 BFGS: 1 17:52:50 -111.642597 0.964641 BFGS: 2 17:52:50 -111.917249 0.915982 BFGS: 3 17:52:50 -112.002429 0.903066 BFGS: 4 17:52:51 -112.109071 0.905592 BFGS: 5 17:52:51 -112.222407 0.908870 BFGS: 6 17:52:51 -112.338821 0.902841 BFGS: 7 17:52:51 -112.454740 0.883289 BFGS: 8 17:52:51 -112.568171 0.850064 BFGS: 9 17:52:51 -112.678073 0.805578 BFGS: 10 17:52:51 -112.783366 0.752965 BFGS: 11 17:52:51 -112.882429 0.694765 BFGS: 12 17:52:51 -112.973442 0.632578 BFGS: 13 17:52:51 -113.055092 0.567428 BFGS: 14 17:52:51 -113.126936 0.500192 BFGS: 15 17:52:51 -113.189231 0.431772 BFGS: 16 17:52:51 -113.242580 0.363128 BFGS: 17 17:52:51 -113.287626 0.295260 BFGS: 18 17:52:51 -113.324878 0.229181 BFGS: 19 17:52:51 -113.354686 0.190818 BFGS: 20 17:52:51 -113.377334 0.217396 BFGS: 21 17:52:51 -113.391673 0.235553 BFGS: 22 17:52:51 -113.401337 0.229039 BFGS: 23 17:52:51 -113.411981 0.201514 BFGS: 24 17:52:51 -113.418845 0.173993 BFGS: 25 17:52:52 -113.426111 0.146309 BFGS: 26 17:52:52 -113.433125 0.131424 BFGS: 27 17:52:52 -113.438582 0.122477 BFGS: 28 17:52:52 -113.441973 0.125253 BFGS: 29 17:52:52 -113.445331 0.126065 BFGS: 30 17:52:52 -113.449979 0.115916 BFGS: 31 17:52:52 -113.456070 0.142180 BFGS: 32 17:52:52 -113.461259 0.129157 BFGS: 33 17:52:52 -113.463847 0.078437 BFGS: 34 17:52:52 -113.464774 0.031886 BFGS: 35 17:52:53 -113.465071 0.012588 BFGS: 36 17:52:53 -113.465155 0.005674 BFGS: 37 17:52:53 -113.465170 0.002393 BFGS: 38 17:52:53 -113.465172 0.001097 BFGS: 39 17:52:53 -113.465172 0.000808 BFGS: 40 17:52:53 -113.465172 0.000656 BFGS: 41 17:52:53 -113.465172 0.000620 BFGS: 42 17:52:53 -113.465172 0.000612 BFGS: 43 17:52:53 -113.465172 0.000588 BFGS: 44 17:52:53 -113.465172 0.000526 BFGS: 45 17:52:54 -113.465172 0.000523 BFGS: 46 17:52:54 -113.465173 0.000286 BFGS: 47 17:52:54 -113.465173 0.000067 BFGS: 48 17:52:54 -113.465173 0.000011 BFGS: 49 17:52:54 -113.465173 0.000002 BFGS: 50 17:52:55 -113.465173 0.000000 BFGS: 51 17:52:55 -113.465173 0.000000 BFGS: 52 17:52:55 -113.465173 0.000000 Minimization converged after 52 steps. Maximum force component: 8.399506605583142e-09 eV/Angstrom Maximum stress component: 2.3137848012105417e-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 = [[4.03752184e-01 4.03752184e-01 4.07907765e-33] [5.96247816e-01 5.96247816e-01 0.00000000e+00] [9.62478160e-02 9.03752184e-01 5.00000000e-01] [9.03752184e-01 9.62478160e-02 5.00000000e-01] [4.74401680e-01 1.34809955e-01 2.03953882e-34] [5.25598320e-01 8.65190045e-01 1.79479417e-33] [3.65190045e-01 9.74401680e-01 5.00000000e-01] [6.34809955e-01 2.55983198e-02 5.00000000e-01] [2.55983198e-02 6.34809955e-01 5.00000000e-01] [9.74401680e-01 3.65190045e-01 5.00000000e-01] [1.34809955e-01 4.74401680e-01 1.04424388e-32] [8.65190045e-01 5.25598320e-01 0.00000000e+00] [7.55968676e-01 4.88042609e-02 0.00000000e+00] [2.44031324e-01 9.51195739e-01 2.28428348e-33] [4.51195739e-01 2.55968676e-01 5.00000000e-01] [5.48804261e-01 7.44031324e-01 5.00000000e-01] [7.44031324e-01 5.48804261e-01 5.00000000e-01] [2.55968676e-01 4.51195739e-01 5.00000000e-01] [4.88042609e-02 7.55968676e-01 6.52652424e-34] [9.51195739e-01 2.44031324e-01 4.07907765e-34] [1.94084165e-01 1.94084165e-01 2.53194672e-01] [8.05915835e-01 8.05915835e-01 2.53194672e-01] [3.05915835e-01 6.94084165e-01 7.53194672e-01] [6.94084165e-01 3.05915835e-01 7.53194672e-01] [3.05915835e-01 6.94084165e-01 2.46805328e-01] [6.94084165e-01 3.05915835e-01 2.46805328e-01] [1.94084165e-01 1.94084165e-01 7.46805328e-01] [8.05915835e-01 8.05915835e-01 7.46805328e-01]] cellpar = Cell([[8.746814094497404, -3.1782009877671735e-36, 1.8083151669045418e-31], [2.4117057560600542e-36, 8.74681409449741, -7.648395485576638e-18], [1.0104790505256924e-32, -3.837920824217549e-18, 4.721483899015893]]) forces = [[-1.81254092e-09 -1.81254092e-09 1.58490879e-27] [ 1.81254092e-09 1.81254092e-09 -1.58490879e-27] [ 1.81254092e-09 -1.81254092e-09 1.58492334e-27] [-1.81254092e-09 1.81254092e-09 -1.58492334e-27] [-3.55045264e-10 -2.12519834e-09 1.85831746e-27] [ 3.55045264e-10 2.12519834e-09 -1.85831746e-27] [ 2.12519834e-09 -3.55045264e-10 3.10458936e-28] [-2.12519834e-09 3.55045264e-10 -3.10458936e-28] [ 3.55045264e-10 -2.12519834e-09 1.85831746e-27] [-3.55045264e-10 2.12519834e-09 -1.85831746e-27] [-2.12519834e-09 -3.55045264e-10 3.10458936e-28] [ 2.12519834e-09 3.55045264e-10 -3.10458936e-28] [-4.67481167e-09 -8.07909464e-09 7.06441137e-27] [ 4.67481167e-09 8.07909464e-09 -7.06452776e-27] [ 8.07909464e-09 -4.67481167e-09 4.08786859e-27] [-8.07909464e-09 4.67481167e-09 -4.08775219e-27] [ 4.67481167e-09 -8.07909464e-09 7.06452776e-27] [-4.67481167e-09 8.07909464e-09 -7.06441137e-27] [-8.07909464e-09 -4.67481167e-09 4.08769400e-27] [ 8.07909464e-09 4.67481167e-09 -4.08781039e-27] [-3.34175611e-09 -3.34175611e-09 -8.39950661e-09] [ 3.34175611e-09 3.34175611e-09 -8.39950661e-09] [ 3.34175611e-09 -3.34175611e-09 -8.39950661e-09] [-3.34175611e-09 3.34175611e-09 -8.39950661e-09] [ 3.34175611e-09 -3.34175611e-09 8.39950661e-09] [-3.34175611e-09 3.34175611e-09 8.39950661e-09] [-3.34175611e-09 -3.34175611e-09 8.39950661e-09] [ 3.34175611e-09 3.34175611e-09 8.39950661e-09]] stress = [ 1.16957580e-10 1.16957580e-10 -2.31378480e-10 2.99071468e-26 -1.49232033e-34 2.05240156e-50] energy per atom = -4.052327591693084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0