element(s): ['C', 'Fe'] AFLOW prototype label: AB4_mP10_11_e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9852', '0.4089933', '0.87735498', '102.649', '0.73977627', '0.13501917', '0.19064933', '0.12620311', '0.47972681', '0.8350018', '0.081032821', '0.67902396', '0.66972022', '0.5039733'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.86498083 0.25 0.73977627] [0.87379689 0.25 0.19064933] [0.1649982 0.25 0.47972681] [0.32097604 0.25 0.08103282] [0.4960267 0.25 0.66972022]] spacegroup = 11 cell = [[6.1285, 0, 0], [0, 2.8569, 0], [1.5296035650829, 0, 6.8156681237928]] ========================================= Step Time Energy fmax BFGS: 0 09:22:04 -44.617109 2.5429 BFGS: 1 09:22:04 -45.089647 2.4386 BFGS: 2 09:22:04 -45.618250 2.2443 BFGS: 3 09:22:04 -46.020078 2.0216 BFGS: 4 09:22:04 -46.333126 1.8905 BFGS: 5 09:22:04 -46.586881 1.7537 BFGS: 6 09:22:04 -46.795973 1.6122 BFGS: 7 09:22:04 -46.973418 1.4687 BFGS: 8 09:22:04 -47.129531 1.3250 BFGS: 9 09:22:04 -47.271029 1.1819 BFGS: 10 09:22:04 -47.401305 1.0395 BFGS: 11 09:22:04 -47.521322 0.9963 BFGS: 12 09:22:04 -47.630394 0.9955 BFGS: 13 09:22:04 -47.726757 0.9434 BFGS: 14 09:22:04 -47.807996 0.8381 BFGS: 15 09:22:04 -47.871412 0.6746 BFGS: 16 09:22:04 -47.914526 0.4422 BFGS: 17 09:22:04 -47.934996 0.3830 BFGS: 18 09:22:04 -47.946801 0.3370 BFGS: 19 09:22:04 -47.960673 0.2386 BFGS: 20 09:22:04 -47.966690 0.2104 BFGS: 21 09:22:04 -47.974761 0.1800 BFGS: 22 09:22:04 -47.982883 0.1686 BFGS: 23 09:22:04 -47.989983 0.2023 BFGS: 24 09:22:04 -47.995270 0.1995 BFGS: 25 09:22:04 -48.000526 0.1873 BFGS: 26 09:22:04 -48.005310 0.1398 BFGS: 27 09:22:04 -48.008496 0.1055 BFGS: 28 09:22:04 -48.009883 0.0757 BFGS: 29 09:22:04 -48.010496 0.0454 BFGS: 30 09:22:04 -48.010896 0.0417 BFGS: 31 09:22:04 -48.011180 0.0369 BFGS: 32 09:22:04 -48.011398 0.0391 BFGS: 33 09:22:04 -48.011623 0.0390 BFGS: 34 09:22:04 -48.011876 0.0338 BFGS: 35 09:22:04 -48.012087 0.0251 BFGS: 36 09:22:04 -48.012216 0.0235 BFGS: 37 09:22:04 -48.012305 0.0212 BFGS: 38 09:22:04 -48.012398 0.0220 BFGS: 39 09:22:04 -48.012486 0.0221 BFGS: 40 09:22:04 -48.012562 0.0221 BFGS: 41 09:22:04 -48.012608 0.0162 BFGS: 42 09:22:04 -48.012635 0.0131 BFGS: 43 09:22:04 -48.012656 0.0061 BFGS: 44 09:22:04 -48.012664 0.0057 BFGS: 45 09:22:04 -48.012667 0.0043 BFGS: 46 09:22:04 -48.012669 0.0029 BFGS: 47 09:22:04 -48.012669 0.0016 BFGS: 48 09:22:04 -48.012670 0.0012 BFGS: 49 09:22:04 -48.012670 0.0011 BFGS: 50 09:22:04 -48.012670 0.0010 BFGS: 51 09:22:04 -48.012670 0.0010 BFGS: 52 09:22:04 -48.012671 0.0010 BFGS: 53 09:22:04 -48.012671 0.0009 BFGS: 54 09:22:04 -48.012671 0.0007 BFGS: 55 09:22:04 -48.012671 0.0006 BFGS: 56 09:22:04 -48.012671 0.0007 BFGS: 57 09:22:04 -48.012671 0.0006 BFGS: 58 09:22:04 -48.012671 0.0004 BFGS: 59 09:22:04 -48.012671 0.0002 BFGS: 60 09:22:04 -48.012671 0.0001 BFGS: 61 09:22:05 -48.012671 0.0000 BFGS: 62 09:22:05 -48.012671 0.0000 BFGS: 63 09:22:05 -48.012671 0.0000 BFGS: 64 09:22:05 -48.012671 0.0000 BFGS: 65 09:22:05 -48.012671 0.0000 BFGS: 66 09:22:05 -48.012671 0.0000 BFGS: 67 09:22:05 -48.012671 0.0000 BFGS: 68 09:22:05 -48.012671 0.0000 BFGS: 69 09:22:05 -48.012671 0.0000 BFGS: 70 09:22:05 -48.012671 0.0000 Minimization converged after 70 steps. Maximum force component: 7.422024477395106e-09 eV/Angstrom Maximum stress component: 2.799192153252383e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.8763389 0.25 0.72834353] [0.1236611 0.75 0.27165647] [0.90513562 0.25 0.17809333] [0.09486438 0.75 0.82190667] [0.16957173 0.25 0.48104381] [0.83042827 0.75 0.51895619] [0.31027781 0.25 0.0772648 ] [0.68972219 0.75 0.9227352 ] [0.48638894 0.25 0.68334865] [0.51361106 0.75 0.31665135]] cellpar = Cell([[5.965897831803778, 2.3855090206106035e-18, -0.08793879204182409], [1.1614420325729962e-18, 2.5792689356806484, -1.005540729952789e-18], [1.3930338797936765, -1.7230512021351102e-18, 6.2528505154557]]) forces = [[ 3.74426933e-11 -3.42183602e-28 9.82126848e-10] [-3.74426933e-11 3.42183602e-28 -9.82126848e-10] [ 1.49037120e-09 -6.57951206e-28 3.42658300e-09] [-1.49037120e-09 6.57442535e-28 -3.42658300e-09] [-7.42202448e-09 -4.15189560e-27 3.36466066e-09] [ 7.42202448e-09 4.15189560e-27 -3.36466066e-09] [ 5.15972671e-09 3.03518348e-27 -2.74909822e-09] [-5.15972671e-09 -3.03518348e-27 2.74909822e-09] [-4.63905253e-09 -3.64128095e-27 4.98327205e-09] [ 4.63905253e-09 3.64128095e-27 -4.98327205e-09]] stress = [1.26032923e-10 1.25481191e-10 2.79919215e-10 1.47178563e-25 4.81813637e-11 2.52907002e-26] energy per atom = -4.801267100529682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0