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_SunZhangMendelev_2022_Fe__MO_044341472608_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 -105.804934 1.3769 BFGS: 1 17:39:35 -106.187939 1.2897 BFGS: 2 17:39:35 -107.136923 0.9735 BFGS: 3 17:39:35 -107.958282 0.8012 BFGS: 4 17:39:35 -108.494428 0.8928 BFGS: 5 17:39:35 -108.681035 1.4079 BFGS: 6 17:39:35 -108.849595 1.1512 BFGS: 7 17:39:35 -109.076929 0.4852 BFGS: 8 17:39:35 -109.163291 0.4462 BFGS: 9 17:39:35 -109.200558 0.4542 BFGS: 10 17:39:35 -109.237545 0.4444 BFGS: 11 17:39:35 -109.287652 0.4163 BFGS: 12 17:39:35 -109.335899 0.4630 BFGS: 13 17:39:35 -109.380947 0.4930 BFGS: 14 17:39:35 -109.428042 0.4480 BFGS: 15 17:39:35 -109.482917 0.3084 BFGS: 16 17:39:35 -109.539066 0.2719 BFGS: 17 17:39:35 -109.566488 0.2613 BFGS: 18 17:39:35 -109.577384 0.2629 BFGS: 19 17:39:36 -109.607980 0.2752 BFGS: 20 17:39:36 -109.634502 0.2849 BFGS: 21 17:39:36 -109.659665 0.2784 BFGS: 22 17:39:36 -109.683872 0.2690 BFGS: 23 17:39:36 -109.707506 0.2723 BFGS: 24 17:39:36 -109.731051 0.2770 BFGS: 25 17:39:36 -109.755804 0.2839 BFGS: 26 17:39:36 -109.782749 0.2929 BFGS: 27 17:39:36 -109.812470 0.3039 BFGS: 28 17:39:36 -109.845312 0.3165 BFGS: 29 17:39:36 -109.881410 0.3305 BFGS: 30 17:39:36 -109.920586 0.3451 BFGS: 31 17:39:36 -109.962151 0.3592 BFGS: 32 17:39:36 -110.004779 0.3712 BFGS: 33 17:39:36 -110.046644 0.3788 BFGS: 34 17:39:36 -110.086906 0.3813 BFGS: 35 17:39:36 -110.125145 0.3786 BFGS: 36 17:39:36 -110.160967 0.3706 BFGS: 37 17:39:36 -110.194079 0.3577 BFGS: 38 17:39:36 -110.224362 0.3404 BFGS: 39 17:39:36 -110.251980 0.3186 BFGS: 40 17:39:36 -110.277511 0.2957 BFGS: 41 17:39:36 -110.301955 0.3077 BFGS: 42 17:39:36 -110.326540 0.3245 BFGS: 43 17:39:36 -110.352397 0.3339 BFGS: 44 17:39:36 -110.380249 0.3365 BFGS: 45 17:39:36 -110.410205 0.3453 BFGS: 46 17:39:36 -110.441610 0.3537 BFGS: 47 17:39:36 -110.472918 0.3622 BFGS: 48 17:39:36 -110.501649 0.3728 BFGS: 49 17:39:36 -110.518787 0.3779 BFGS: 50 17:39:36 -110.539023 0.3828 BFGS: 51 17:39:36 -110.556456 0.3896 BFGS: 52 17:39:36 -110.572350 0.3993 BFGS: 53 17:39:36 -110.588864 0.4080 BFGS: 54 17:39:36 -110.606156 0.4138 BFGS: 55 17:39:36 -110.624061 0.4158 BFGS: 56 17:39:36 -110.642355 0.4143 BFGS: 57 17:39:36 -110.660807 0.4090 BFGS: 58 17:39:36 -110.679503 0.4006 BFGS: 59 17:39:36 -110.698405 0.3891 BFGS: 60 17:39:36 -110.717623 0.3750 BFGS: 61 17:39:36 -110.737132 0.3580 BFGS: 62 17:39:36 -110.756952 0.3385 BFGS: 63 17:39:36 -110.777002 0.3271 BFGS: 64 17:39:36 -110.797189 0.3182 BFGS: 65 17:39:36 -110.817371 0.3041 BFGS: 66 17:39:36 -110.837334 0.2868 BFGS: 67 17:39:36 -110.856825 0.2650 BFGS: 68 17:39:36 -110.875527 0.2408 BFGS: 69 17:39:36 -110.893202 0.2132 BFGS: 70 17:39:36 -110.909554 0.1842 BFGS: 71 17:39:36 -110.924387 0.1597 BFGS: 72 17:39:36 -110.937443 0.1436 BFGS: 73 17:39:36 -110.948568 0.1254 BFGS: 74 17:39:36 -110.957559 0.1065 BFGS: 75 17:39:36 -110.964325 0.0855 BFGS: 76 17:39:36 -110.968832 0.1075 BFGS: 77 17:39:36 -110.971154 0.1258 BFGS: 78 17:39:36 -110.974655 0.1385 BFGS: 79 17:39:37 -110.983080 0.1457 BFGS: 80 17:39:37 -110.995156 0.1283 BFGS: 81 17:39:37 -111.003381 0.1151 BFGS: 82 17:39:37 -111.011017 0.1027 BFGS: 83 17:39:37 -111.018430 0.1123 BFGS: 84 17:39:37 -111.025713 0.1206 BFGS: 85 17:39:37 -111.030935 0.1166 BFGS: 86 17:39:37 -111.037051 0.1024 BFGS: 87 17:39:37 -111.045792 0.1212 BFGS: 88 17:39:37 -111.053509 0.1291 BFGS: 89 17:39:37 -111.059684 0.1057 BFGS: 90 17:39:37 -111.064250 0.0330 BFGS: 91 17:39:37 -111.065196 0.0199 BFGS: 92 17:39:37 -111.065824 0.0054 BFGS: 93 17:39:37 -111.065859 0.0029 BFGS: 94 17:39:37 -111.065875 0.0016 BFGS: 95 17:39:37 -111.065877 0.0007 BFGS: 96 17:39:37 -111.065878 0.0001 BFGS: 97 17:39:37 -111.065878 0.0000 BFGS: 98 17:39:37 -111.065878 0.0000 BFGS: 99 17:39:37 -111.065878 0.0000 BFGS: 100 17:39:37 -111.065878 0.0000 BFGS: 101 17:39:37 -111.065878 0.0000 BFGS: 102 17:39:37 -111.065878 0.0000 Minimization converged after 102 steps. Maximum force component: 2.2770675437162653e-09 eV/Angstrom Maximum stress component: 1.6144844109657333e-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 = [[4.01216706e-01 4.01216706e-01 0.00000000e+00] [5.98783294e-01 5.98783294e-01 7.56883727e-33] [9.87832944e-02 9.01216706e-01 5.00000000e-01] [9.01216706e-01 9.87832944e-02 5.00000000e-01] [4.81869613e-01 1.36661708e-01 0.00000000e+00] [5.18130387e-01 8.63338292e-01 1.26147288e-33] [3.63338292e-01 9.81869613e-01 5.00000000e-01] [6.36661708e-01 1.81303874e-02 5.00000000e-01] [1.81303874e-02 6.36661708e-01 5.00000000e-01] [9.81869613e-01 3.63338292e-01 5.00000000e-01] [1.36661708e-01 4.81869613e-01 0.00000000e+00] [8.63338292e-01 5.18130387e-01 1.07225195e-32] [7.50987245e-01 5.30764224e-02 0.00000000e+00] [2.49012755e-01 9.46923578e-01 1.26147288e-32] [4.46923578e-01 2.50987245e-01 5.00000000e-01] [5.53076422e-01 7.49012755e-01 5.00000000e-01] [7.49012755e-01 5.53076422e-01 5.00000000e-01] [2.50987245e-01 4.46923578e-01 5.00000000e-01] [5.30764224e-02 7.50987245e-01 8.83031014e-33] [9.46923578e-01 2.49012755e-01 0.00000000e+00] [1.73114518e-01 1.73114518e-01 2.38247064e-01] [8.26885482e-01 8.26885482e-01 2.38247064e-01] [3.26885482e-01 6.73114518e-01 7.38247064e-01] [6.73114518e-01 3.26885482e-01 7.38247064e-01] [3.26885482e-01 6.73114518e-01 2.61752936e-01] [6.73114518e-01 3.26885482e-01 2.61752936e-01] [1.73114518e-01 1.73114518e-01 7.61752936e-01] [8.26885482e-01 8.26885482e-01 7.61752936e-01]] cellpar = Cell([[8.406566874303579, -2.6111461169716454e-35, 1.576255865466919e-31], [-1.5570671064318654e-35, 8.406566874303577, 2.9632591137106426e-17], [4.988868193101629e-32, 1.6000440543672593e-17, 4.885539698703511]]) forces = [[ 8.01608814e-10 8.01608814e-10 2.82564806e-27] [-8.01608814e-10 -8.01608814e-10 -2.82561795e-27] [-8.01608814e-10 8.01608814e-10 2.82562924e-27] [ 8.01608814e-10 -8.01608814e-10 -2.82559913e-27] [ 6.92790654e-10 -2.27706754e-09 -8.02652725e-27] [-6.92790654e-10 2.27706754e-09 8.02651219e-27] [ 2.27706754e-09 6.92790654e-10 2.44204867e-27] [-2.27706754e-09 -6.92790654e-10 -2.44205620e-27] [-6.92790654e-10 -2.27706754e-09 -8.02651219e-27] [ 6.92790654e-10 2.27706754e-09 8.02651972e-27] [-2.27706754e-09 6.92790654e-10 2.44204114e-27] [ 2.27706754e-09 -6.92790654e-10 -2.44204114e-27] [-5.97087220e-11 -1.08252315e-09 -3.81585248e-27] [ 5.97087220e-11 1.08252315e-09 3.81588259e-27] [ 1.08252315e-09 -5.97087220e-11 -2.10529507e-28] [-1.08252315e-09 5.97087220e-11 2.10469288e-28] [ 5.97087220e-11 -1.08252315e-09 -3.81576215e-27] [-5.97087220e-11 1.08252315e-09 3.81582237e-27] [-1.08252315e-09 -5.97087220e-11 -2.10469288e-28] [ 1.08252315e-09 5.97087220e-11 2.10378960e-28] [ 1.20189739e-10 1.20189739e-10 2.17256300e-09] [-1.20189739e-10 -1.20189739e-10 2.17256300e-09] [-1.20189739e-10 1.20189739e-10 2.17256300e-09] [ 1.20189739e-10 -1.20189739e-10 2.17256300e-09] [-1.20189739e-10 1.20189739e-10 -2.17256300e-09] [ 1.20189739e-10 -1.20189739e-10 -2.17256300e-09] [ 1.20189739e-10 1.20189739e-10 -2.17256300e-09] [-1.20189739e-10 -1.20189739e-10 -2.17256300e-09]] stress = [-1.61448441e-10 -1.61448441e-10 -1.50315088e-10 -4.03441118e-26 1.13021285e-42 9.32933175e-59] energy per atom = -3.9666384875480216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0