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 11:45:09 -145.288643 2.437116 BFGS: 1 11:45:09 -145.776140 2.366389 BFGS: 2 11:45:09 -146.316868 2.276524 BFGS: 3 11:45:09 -146.762732 2.191962 BFGS: 4 11:45:09 -147.150117 2.138760 BFGS: 5 11:45:09 -147.502697 2.096293 BFGS: 6 11:45:09 -147.827884 2.053886 BFGS: 7 11:45:09 -148.131266 2.011788 BFGS: 8 11:45:09 -148.417255 1.969995 BFGS: 9 11:45:09 -148.689438 1.928377 BFGS: 10 11:45:09 -148.950708 1.886769 BFGS: 11 11:45:09 -149.203337 1.845011 BFGS: 12 11:45:09 -149.449049 1.802975 BFGS: 13 11:45:09 -149.689107 1.760558 BFGS: 14 11:45:09 -149.924395 1.717688 BFGS: 15 11:45:09 -150.155499 1.674309 BFGS: 16 11:45:09 -150.380804 1.623498 BFGS: 17 11:45:09 -150.602336 1.569713 BFGS: 18 11:45:09 -150.819159 1.515772 BFGS: 19 11:45:09 -151.031440 1.461600 BFGS: 20 11:45:09 -151.239160 1.407165 BFGS: 21 11:45:09 -151.442190 1.352468 BFGS: 22 11:45:09 -151.640319 1.297528 BFGS: 23 11:45:09 -151.833290 1.242379 BFGS: 24 11:45:09 -152.020814 1.187066 BFGS: 25 11:45:09 -152.202581 1.131636 BFGS: 26 11:45:09 -152.378272 1.076145 BFGS: 27 11:45:09 -152.547565 1.020647 BFGS: 28 11:45:09 -152.710144 0.965198 BFGS: 29 11:45:09 -152.865702 0.909851 BFGS: 30 11:45:09 -153.013945 0.854654 BFGS: 31 11:45:09 -153.154598 0.799642 BFGS: 32 11:45:09 -153.287403 0.744837 BFGS: 33 11:45:09 -153.412121 0.690238 BFGS: 34 11:45:09 -153.528530 0.635814 BFGS: 35 11:45:09 -153.636416 0.581494 BFGS: 36 11:45:09 -153.735564 0.527157 BFGS: 37 11:45:09 -153.825735 0.472630 BFGS: 38 11:45:09 -153.906651 0.417676 BFGS: 39 11:45:09 -153.977959 0.362004 BFGS: 40 11:45:09 -154.039208 0.305280 BFGS: 41 11:45:09 -154.089826 0.247159 BFGS: 42 11:45:09 -154.129111 0.187337 BFGS: 43 11:45:09 -154.156268 0.125668 BFGS: 44 11:45:09 -154.170567 0.190262 BFGS: 45 11:45:09 -154.173609 0.221092 BFGS: 46 11:45:09 -154.175655 0.225761 BFGS: 47 11:45:09 -154.184085 0.216017 BFGS: 48 11:45:09 -154.190041 0.182462 BFGS: 49 11:45:09 -154.195604 0.133046 BFGS: 50 11:45:09 -154.199325 0.116547 BFGS: 51 11:45:09 -154.203747 0.124786 BFGS: 52 11:45:09 -154.208483 0.112089 BFGS: 53 11:45:09 -154.213343 0.100241 BFGS: 54 11:45:09 -154.218707 0.103905 BFGS: 55 11:45:09 -154.224512 0.096813 BFGS: 56 11:45:09 -154.229224 0.081057 BFGS: 57 11:45:09 -154.232445 0.062300 BFGS: 58 11:45:09 -154.235040 0.063391 BFGS: 59 11:45:09 -154.237375 0.051693 BFGS: 60 11:45:09 -154.238838 0.029713 BFGS: 61 11:45:09 -154.239327 0.014499 BFGS: 62 11:45:09 -154.239459 0.014013 BFGS: 63 11:45:09 -154.239545 0.011346 BFGS: 64 11:45:09 -154.239621 0.006438 BFGS: 65 11:45:09 -154.239654 0.003778 BFGS: 66 11:45:09 -154.239662 0.003157 BFGS: 67 11:45:09 -154.239667 0.002616 BFGS: 68 11:45:09 -154.239671 0.001595 BFGS: 69 11:45:09 -154.239674 0.001289 BFGS: 70 11:45:09 -154.239675 0.000730 BFGS: 71 11:45:09 -154.239675 0.000331 BFGS: 72 11:45:09 -154.239675 0.000230 BFGS: 73 11:45:09 -154.239675 0.000188 BFGS: 74 11:45:09 -154.239675 0.000187 BFGS: 75 11:45:09 -154.239675 0.000115 BFGS: 76 11:45:09 -154.239675 0.000038 BFGS: 77 11:45:09 -154.239675 0.000021 BFGS: 78 11:45:09 -154.239675 0.000018 BFGS: 79 11:45:09 -154.239675 0.000012 BFGS: 80 11:45:09 -154.239675 0.000005 BFGS: 81 11:45:09 -154.239675 0.000004 BFGS: 82 11:45:09 -154.239675 0.000003 BFGS: 83 11:45:09 -154.239675 0.000002 BFGS: 84 11:45:09 -154.239675 0.000001 BFGS: 85 11:45:09 -154.239675 0.000001 BFGS: 86 11:45:09 -154.239675 0.000001 BFGS: 87 11:45:09 -154.239675 0.000000 BFGS: 88 11:45:09 -154.239675 0.000000 BFGS: 89 11:45:09 -154.239675 0.000000 BFGS: 90 11:45:09 -154.239675 0.000000 BFGS: 91 11:45:09 -154.239675 0.000000 BFGS: 92 11:45:09 -154.239675 0.000000 BFGS: 93 11:45:09 -154.239675 0.000000 BFGS: 94 11:45:09 -154.239675 0.000000 BFGS: 95 11:45:09 -154.239675 0.000000 BFGS: 96 11:45:09 -154.239675 0.000000 BFGS: 97 11:45:09 -154.239675 0.000000 BFGS: 98 11:45:09 -154.239675 0.000000 BFGS: 99 11:45:09 -154.239675 0.000000 BFGS: 100 11:45:09 -154.239675 0.000000 BFGS: 101 11:45:09 -154.239675 0.000000 BFGS: 102 11:45:09 -154.239675 0.000000 BFGS: 103 11:45:09 -154.239675 0.000000 BFGS: 104 11:45:09 -154.239675 0.000000 BFGS: 105 11:45:09 -154.239675 0.000000 BFGS: 106 11:45:09 -154.239675 0.000000 BFGS: 107 11:45:09 -154.239675 0.000000 BFGS: 108 11:45:09 -154.239675 0.000000 BFGS: 109 11:45:09 -154.239675 0.000000 BFGS: 110 11:45:09 -154.239675 0.000000 BFGS: 111 11:45:09 -154.239675 0.000000 BFGS: 112 11:45:09 -154.239675 0.000000 BFGS: 113 11:45:09 -154.239675 0.000000 BFGS: 114 11:45:09 -154.239675 0.000000 Minimization converged after 114 steps. Maximum force component: 8.029471254555888e-09 eV/Angstrom Maximum stress component: 1.2403199455764585e-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([[8.278275283173503, 1.175532115238168e-18, 9.428296054027203e-35], [-1.1755321152381648e-18, 8.278275283173501, -9.255330112994077e-18], [-3.098198840705017e-36, -4.432971140433236e-18, 4.165742688215911]]) forces = [[ 8.02947125e-09 3.61052220e-09 3.66946531e-09] [-8.02947125e-09 -3.61052220e-09 3.66946531e-09] [ 3.61052220e-09 -8.02947125e-09 -3.66946531e-09] [-3.61052220e-09 8.02947125e-09 -3.66946531e-09] [ 8.02947125e-09 3.61052220e-09 3.66946531e-09] [-8.02947125e-09 -3.61052220e-09 3.66946531e-09] [ 3.61052220e-09 -8.02947125e-09 -3.66946531e-09] [-3.61052220e-09 8.02947125e-09 -3.66946531e-09] [ 5.83549238e-09 6.64439559e-10 -1.09983534e-09] [-5.83549238e-09 -6.64439559e-10 -1.09983534e-09] [ 6.64439559e-10 -5.83549238e-09 1.09983534e-09] [-6.64439559e-10 5.83549238e-09 1.09983534e-09] [ 5.83549238e-09 6.64439559e-10 -1.09983534e-09] [-5.83549238e-09 -6.64439559e-10 -1.09983534e-09] [ 6.64439559e-10 -5.83549238e-09 1.09983534e-09] [-6.64439559e-10 5.83549238e-09 1.09983534e-09] [ 1.79586797e-09 5.70006587e-10 3.86006280e-09] [-1.79586797e-09 -5.70006587e-10 3.86006280e-09] [ 5.70006587e-10 -1.79586797e-09 -3.86006280e-09] [-5.70006587e-10 1.79586797e-09 -3.86006280e-09] [ 1.79586797e-09 5.70006587e-10 3.86006280e-09] [-1.79586797e-09 -5.70006587e-10 3.86006280e-09] [ 5.70006587e-10 -1.79586797e-09 -3.86006280e-09] [-5.70006587e-10 1.79586797e-09 -3.86006280e-09] [ 3.21707869e-09 1.57034760e-09 2.70813260e-09] [-3.21707869e-09 -1.57034760e-09 2.70813260e-09] [ 1.57034760e-09 -3.21707869e-09 -2.70813260e-09] [-1.57034760e-09 3.21707869e-09 -2.70813260e-09] [ 3.21707869e-09 1.57034760e-09 2.70813260e-09] [-3.21707869e-09 -1.57034760e-09 2.70813260e-09] [ 1.57034760e-09 -3.21707869e-09 -2.70813260e-09] [-1.57034760e-09 3.21707869e-09 -2.70813260e-09]] stress = [ 2.86893317e-12 2.86893317e-12 -1.24031995e-11 6.46866625e-29 -1.14376850e-32 -7.89417694e-47] energy per atom = -4.819989839994025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0