element(s): ['C', 'Fe'] AFLOW prototype label: AB3_tI32_82_g_3g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9456', '0.48896664', '0.79458244', '0.53940358', '0.48029197', '0.48155879', '0.85780249', '0.021213894', '0.28349347', '0.67919717', '0.27391477', '0.6055782', '0.41515857', '0.74880071'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.29458244 0.53940358 0.73029197] [0.48155879 0.35780249 0.77121389] [0.78349347 0.67919717 0.52391477] [0.1055782 0.41515857 0.99880071]] spacegroup = 82 cell = [[8.9456, 0, 0], [0, 8.9456, 0], [0, 0, 4.3741]] ========================================= Step Time Energy fmax BFGS: 0 15:49:54 -145.288643 2.437116 BFGS: 1 15:49:54 -145.776140 2.366389 BFGS: 2 15:49:54 -146.316868 2.276524 BFGS: 3 15:49:54 -146.762732 2.191962 BFGS: 4 15:49:54 -147.150117 2.138760 BFGS: 5 15:49:54 -147.502697 2.096293 BFGS: 6 15:49:54 -147.827884 2.053886 BFGS: 7 15:49:54 -148.131266 2.011788 BFGS: 8 15:49:54 -148.417255 1.969995 BFGS: 9 15:49:54 -148.689438 1.928377 BFGS: 10 15:49:54 -148.950708 1.886769 BFGS: 11 15:49:54 -149.203337 1.845011 BFGS: 12 15:49:54 -149.449049 1.802975 BFGS: 13 15:49:54 -149.689107 1.760558 BFGS: 14 15:49:54 -149.924395 1.717688 BFGS: 15 15:49:54 -150.155499 1.674309 BFGS: 16 15:49:54 -150.380804 1.623498 BFGS: 17 15:49:54 -150.602336 1.569713 BFGS: 18 15:49:54 -150.819159 1.515772 BFGS: 19 15:49:54 -151.031440 1.461600 BFGS: 20 15:49:54 -151.239160 1.407165 BFGS: 21 15:49:54 -151.442190 1.352468 BFGS: 22 15:49:54 -151.640319 1.297528 BFGS: 23 15:49:54 -151.833290 1.242379 BFGS: 24 15:49:54 -152.020814 1.187066 BFGS: 25 15:49:54 -152.202581 1.131636 BFGS: 26 15:49:54 -152.378272 1.076145 BFGS: 27 15:49:54 -152.547565 1.020647 BFGS: 28 15:49:54 -152.710144 0.965198 BFGS: 29 15:49:54 -152.865702 0.909851 BFGS: 30 15:49:54 -153.013945 0.854654 BFGS: 31 15:49:54 -153.154598 0.799642 BFGS: 32 15:49:54 -153.287403 0.744837 BFGS: 33 15:49:54 -153.412121 0.690238 BFGS: 34 15:49:54 -153.528530 0.635814 BFGS: 35 15:49:54 -153.636416 0.581494 BFGS: 36 15:49:55 -153.735564 0.527157 BFGS: 37 15:49:55 -153.825735 0.472630 BFGS: 38 15:49:55 -153.906651 0.417676 BFGS: 39 15:49:55 -153.977959 0.362004 BFGS: 40 15:49:55 -154.039208 0.305280 BFGS: 41 15:49:55 -154.089826 0.247159 BFGS: 42 15:49:55 -154.129111 0.187337 BFGS: 43 15:49:55 -154.156268 0.125668 BFGS: 44 15:49:55 -154.170567 0.190262 BFGS: 45 15:49:55 -154.173609 0.221092 BFGS: 46 15:49:55 -154.175655 0.225761 BFGS: 47 15:49:55 -154.184085 0.216017 BFGS: 48 15:49:55 -154.190041 0.182462 BFGS: 49 15:49:55 -154.195604 0.133046 BFGS: 50 15:49:55 -154.199325 0.116547 BFGS: 51 15:49:55 -154.203747 0.124786 BFGS: 52 15:49:55 -154.208483 0.112089 BFGS: 53 15:49:55 -154.213343 0.100241 BFGS: 54 15:49:55 -154.218707 0.103905 BFGS: 55 15:49:55 -154.224512 0.096813 BFGS: 56 15:49:55 -154.229224 0.081057 BFGS: 57 15:49:55 -154.232445 0.062300 BFGS: 58 15:49:55 -154.235040 0.063391 BFGS: 59 15:49:55 -154.237375 0.051693 BFGS: 60 15:49:55 -154.238838 0.029713 BFGS: 61 15:49:55 -154.239327 0.014499 BFGS: 62 15:49:55 -154.239459 0.014013 BFGS: 63 15:49:56 -154.239545 0.011346 BFGS: 64 15:49:56 -154.239621 0.006438 BFGS: 65 15:49:56 -154.239654 0.003778 BFGS: 66 15:49:56 -154.239662 0.003157 BFGS: 67 15:49:56 -154.239667 0.002616 BFGS: 68 15:49:56 -154.239671 0.001595 BFGS: 69 15:49:56 -154.239674 0.001289 BFGS: 70 15:49:56 -154.239675 0.000730 BFGS: 71 15:49:56 -154.239675 0.000331 BFGS: 72 15:49:56 -154.239675 0.000230 BFGS: 73 15:49:56 -154.239675 0.000188 BFGS: 74 15:49:56 -154.239675 0.000187 BFGS: 75 15:49:56 -154.239675 0.000115 BFGS: 76 15:49:56 -154.239675 0.000038 BFGS: 77 15:49:56 -154.239675 0.000021 BFGS: 78 15:49:56 -154.239675 0.000018 BFGS: 79 15:49:56 -154.239675 0.000012 BFGS: 80 15:49:56 -154.239675 0.000005 BFGS: 81 15:49:56 -154.239675 0.000004 BFGS: 82 15:49:56 -154.239675 0.000003 BFGS: 83 15:49:57 -154.239675 0.000002 BFGS: 84 15:49:57 -154.239675 0.000001 BFGS: 85 15:49:57 -154.239675 0.000001 BFGS: 86 15:49:57 -154.239675 0.000001 BFGS: 87 15:49:57 -154.239675 0.000000 BFGS: 88 15:49:57 -154.239675 0.000000 BFGS: 89 15:49:57 -154.239675 0.000000 BFGS: 90 15:49:57 -154.239675 0.000000 BFGS: 91 15:49:57 -154.239675 0.000000 BFGS: 92 15:49:57 -154.239675 0.000000 BFGS: 93 15:49:57 -154.239675 0.000000 BFGS: 94 15:49:57 -154.239675 0.000000 BFGS: 95 15:49:57 -154.239675 0.000000 BFGS: 96 15:49:57 -154.239675 0.000000 BFGS: 97 15:49:57 -154.239675 0.000000 BFGS: 98 15:49:57 -154.239675 0.000000 BFGS: 99 15:49:57 -154.239675 0.000000 BFGS: 100 15:49:57 -154.239675 0.000000 BFGS: 101 15:49:57 -154.239675 0.000000 BFGS: 102 15:49:57 -154.239675 0.000000 BFGS: 103 15:49:57 -154.239675 0.000000 BFGS: 104 15:49:57 -154.239675 0.000000 BFGS: 105 15:49:57 -154.239675 0.000000 BFGS: 106 15:49:57 -154.239675 0.000000 BFGS: 107 15:49:57 -154.239675 0.000000 BFGS: 108 15:49:57 -154.239675 0.000000 BFGS: 109 15:49:57 -154.239675 0.000000 BFGS: 110 15:49:57 -154.239675 0.000000 BFGS: 111 15:49:57 -154.239675 0.000000 BFGS: 112 15:49:57 -154.239675 0.000000 BFGS: 113 15:49:57 -154.239675 0.000000 BFGS: 114 15:49:57 -154.239675 0.000000 Minimization converged after 114 steps. Maximum force component: 8.029469464321263e-09 eV/Angstrom Maximum stress component: 1.2404217596163429e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.29636041 0.55361594 0.72661711] [0.70363959 0.44638406 0.72661711] [0.55361594 0.70363959 0.27338289] [0.44638406 0.29636041 0.27338289] [0.79636041 0.05361594 0.22661711] [0.20363959 0.94638406 0.22661711] [0.05361594 0.20363959 0.77338289] [0.94638406 0.79636041 0.77338289] [0.46016157 0.36816856 0.76708258] [0.53983843 0.63183144 0.76708258] [0.36816856 0.53983843 0.23291742] [0.63183144 0.46016157 0.23291742] [0.96016157 0.86816856 0.26708258] [0.03983843 0.13183144 0.26708258] [0.86816856 0.03983843 0.73291742] [0.13183144 0.96016157 0.73291742] [0.78085827 0.66755073 0.49434342] [0.21914173 0.33244927 0.49434342] [0.66755073 0.21914173 0.50565658] [0.33244927 0.78085827 0.50565658] [0.28085827 0.16755073 0.99434342] [0.71914173 0.83244927 0.99434342] [0.16755073 0.71914173 0.00565658] [0.83244927 0.28085827 0.00565658] [0.11973968 0.41828154 0.98619709] [0.88026032 0.58171846 0.98619709] [0.41828154 0.88026032 0.01380291] [0.58171846 0.11973968 0.01380291] [0.61973968 0.91828154 0.48619709] [0.38026032 0.08171846 0.48619709] [0.91828154 0.38026032 0.51380291] [0.08171846 0.61973968 0.51380291]] cellpar = Cell([[8.278275283173498, -4.1263125170392756e-18, -2.8173543602229863e-36], [4.1263125170392894e-18, 8.278275283173501, -6.200067667194028e-19], [-1.4653147842022672e-36, -2.9527593482300796e-19, 4.165742688215911]]) forces = [[ 8.02946946e-09 3.61052577e-09 3.66947117e-09] [-8.02946946e-09 -3.61052577e-09 3.66947117e-09] [ 3.61052577e-09 -8.02946946e-09 -3.66947117e-09] [-3.61052577e-09 8.02946946e-09 -3.66947117e-09] [ 8.02946946e-09 3.61052577e-09 3.66947117e-09] [-8.02946946e-09 -3.61052577e-09 3.66947117e-09] [ 3.61052577e-09 -8.02946946e-09 -3.66947117e-09] [-3.61052577e-09 8.02946946e-09 -3.66947117e-09] [ 5.83548836e-09 6.64446789e-10 -1.09982560e-09] [-5.83548836e-09 -6.64446789e-10 -1.09982560e-09] [ 6.64446789e-10 -5.83548836e-09 1.09982560e-09] [-6.64446789e-10 5.83548836e-09 1.09982560e-09] [ 5.83548836e-09 6.64446789e-10 -1.09982560e-09] [-5.83548836e-09 -6.64446789e-10 -1.09982560e-09] [ 6.64446789e-10 -5.83548836e-09 1.09982560e-09] [-6.64446789e-10 5.83548836e-09 1.09982560e-09] [ 1.79589182e-09 5.70004694e-10 3.86005736e-09] [-1.79589182e-09 -5.70004694e-10 3.86005736e-09] [ 5.70004694e-10 -1.79589182e-09 -3.86005736e-09] [-5.70004694e-10 1.79589182e-09 -3.86005736e-09] [ 1.79589182e-09 5.70004694e-10 3.86005736e-09] [-1.79589182e-09 -5.70004694e-10 3.86005736e-09] [ 5.70004694e-10 -1.79589182e-09 -3.86005736e-09] [-5.70004694e-10 1.79589182e-09 -3.86005736e-09] [ 3.21708646e-09 1.57034920e-09 2.70813559e-09] [-3.21708646e-09 -1.57034920e-09 2.70813559e-09] [ 1.57034920e-09 -3.21708646e-09 -2.70813559e-09] [-1.57034920e-09 3.21708646e-09 -2.70813559e-09] [ 3.21708646e-09 1.57034920e-09 2.70813559e-09] [-3.21708646e-09 -1.57034920e-09 2.70813559e-09] [ 1.57034920e-09 -3.21708646e-09 -2.70813559e-09] [-1.57034920e-09 3.21708646e-09 -2.70813559e-09]] stress = [ 2.86674094e-12 2.86674094e-12 -1.24042176e-11 1.72862273e-31 2.11459718e-48 4.47532333e-46] energy per atom = -4.819989839994027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0