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 17:39:35 -111.482629 0.9779 BFGS: 1 17:39:35 -111.642597 0.9646 BFGS: 2 17:39:35 -111.917249 0.9160 BFGS: 3 17:39:35 -112.002429 0.9031 BFGS: 4 17:39:35 -112.109071 0.9056 BFGS: 5 17:39:35 -112.222407 0.9089 BFGS: 6 17:39:35 -112.338821 0.9028 BFGS: 7 17:39:35 -112.454740 0.8833 BFGS: 8 17:39:35 -112.568171 0.8501 BFGS: 9 17:39:35 -112.678073 0.8056 BFGS: 10 17:39:35 -112.783366 0.7530 BFGS: 11 17:39:35 -112.882429 0.6948 BFGS: 12 17:39:35 -112.973442 0.6326 BFGS: 13 17:39:35 -113.055092 0.5674 BFGS: 14 17:39:35 -113.126936 0.5002 BFGS: 15 17:39:35 -113.189231 0.4318 BFGS: 16 17:39:35 -113.242580 0.3631 BFGS: 17 17:39:35 -113.287626 0.2953 BFGS: 18 17:39:35 -113.324878 0.2292 BFGS: 19 17:39:35 -113.354686 0.1908 BFGS: 20 17:39:35 -113.377334 0.2174 BFGS: 21 17:39:35 -113.391673 0.2356 BFGS: 22 17:39:35 -113.401337 0.2290 BFGS: 23 17:39:35 -113.411981 0.2015 BFGS: 24 17:39:35 -113.418845 0.1740 BFGS: 25 17:39:35 -113.426111 0.1463 BFGS: 26 17:39:35 -113.433125 0.1314 BFGS: 27 17:39:35 -113.438582 0.1225 BFGS: 28 17:39:35 -113.441973 0.1253 BFGS: 29 17:39:35 -113.445331 0.1261 BFGS: 30 17:39:35 -113.449979 0.1159 BFGS: 31 17:39:35 -113.456070 0.1422 BFGS: 32 17:39:35 -113.461259 0.1292 BFGS: 33 17:39:35 -113.463847 0.0784 BFGS: 34 17:39:35 -113.464774 0.0319 BFGS: 35 17:39:35 -113.465071 0.0126 BFGS: 36 17:39:35 -113.465155 0.0057 BFGS: 37 17:39:35 -113.465170 0.0024 BFGS: 38 17:39:35 -113.465172 0.0011 BFGS: 39 17:39:35 -113.465172 0.0008 BFGS: 40 17:39:35 -113.465172 0.0007 BFGS: 41 17:39:35 -113.465172 0.0006 BFGS: 42 17:39:35 -113.465172 0.0006 BFGS: 43 17:39:35 -113.465172 0.0006 BFGS: 44 17:39:35 -113.465172 0.0005 BFGS: 45 17:39:35 -113.465172 0.0005 BFGS: 46 17:39:35 -113.465173 0.0003 BFGS: 47 17:39:35 -113.465173 0.0001 BFGS: 48 17:39:35 -113.465173 0.0000 BFGS: 49 17:39:35 -113.465173 0.0000 BFGS: 50 17:39:35 -113.465173 0.0000 BFGS: 51 17:39:35 -113.465173 0.0000 BFGS: 52 17:39:35 -113.465173 0.0000 Minimization converged after 52 steps. Maximum force component: 8.39950836102843e-09 eV/Angstrom Maximum stress component: 2.313778967724906e-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 0.00000000e+00] [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 1.79479417e-33] [5.25598320e-01 8.65190045e-01 0.00000000e+00] [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 5.54754560e-33] [8.65190045e-01 5.25598320e-01 0.00000000e+00] [7.55968676e-01 4.88042609e-02 0.00000000e+00] [2.44031324e-01 9.51195739e-01 0.00000000e+00] [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 4.07907765e-33] [9.51195739e-01 2.44031324e-01 0.00000000e+00] [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([[8.74681409449741, -3.474613034874611e-35, 6.644922279411825e-33], [-1.4386898046584463e-35, 8.746814094497408, 4.979716418562225e-18], [-7.762697905145092e-32, 2.7437234015398275e-18, 4.721483899015894]]) forces = [[-1.81254548e-09 -1.81254548e-09 -1.03191429e-27] [ 1.81254548e-09 1.81254548e-09 1.03192521e-27] [ 1.81254548e-09 -1.81254548e-09 -1.03191429e-27] [-1.81254548e-09 1.81254548e-09 1.03191429e-27] [-3.55042444e-10 -2.12521290e-09 -1.20992868e-27] [ 3.55042444e-10 2.12521290e-09 1.20993595e-27] [ 2.12521290e-09 -3.55042444e-10 -2.02131962e-28] [-2.12521290e-09 3.55042444e-10 2.02146511e-28] [ 3.55042444e-10 -2.12521290e-09 -1.20993231e-27] [-3.55042444e-10 2.12521290e-09 1.20992720e-27] [-2.12521290e-09 -3.55042444e-10 -2.02146511e-28] [ 2.12521290e-09 3.55042444e-10 2.02128097e-28] [-4.67481643e-09 -8.07910231e-09 -4.59960535e-27] [ 4.67481643e-09 8.07910231e-09 4.59960535e-27] [ 8.07910231e-09 -4.67481643e-09 -2.66147410e-27] [-8.07910231e-09 4.67481643e-09 2.66147046e-27] [ 4.67481643e-09 -8.07910231e-09 -4.59958353e-27] [-4.67481643e-09 8.07910231e-09 4.59961263e-27] [-8.07910231e-09 -4.67481643e-09 -2.66145591e-27] [ 8.07910231e-09 4.67481643e-09 2.66148501e-27] [-3.34175781e-09 -3.34175781e-09 -8.39950836e-09] [ 3.34175781e-09 3.34175781e-09 -8.39950836e-09] [ 3.34175781e-09 -3.34175781e-09 -8.39950836e-09] [-3.34175781e-09 3.34175781e-09 -8.39950836e-09] [ 3.34175781e-09 -3.34175781e-09 8.39950836e-09] [-3.34175781e-09 3.34175781e-09 8.39950836e-09] [-3.34175781e-09 -3.34175781e-09 8.39950836e-09] [ 3.34175781e-09 3.34175781e-09 8.39950836e-09]] stress = [ 1.16957875e-10 1.16957875e-10 -2.31377897e-10 2.40553165e-26 1.49232036e-34 6.98748042e-63] 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