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 12:06:42 -44.617109 2.542935 BFGS: 1 12:06:42 -45.089647 2.438605 BFGS: 2 12:06:42 -45.618250 2.244259 BFGS: 3 12:06:42 -46.020078 2.021610 BFGS: 4 12:06:42 -46.333126 1.890473 BFGS: 5 12:06:42 -46.586881 1.753735 BFGS: 6 12:06:42 -46.795973 1.612212 BFGS: 7 12:06:42 -46.973418 1.468748 BFGS: 8 12:06:42 -47.129531 1.325048 BFGS: 9 12:06:42 -47.271029 1.181873 BFGS: 10 12:06:42 -47.401305 1.039507 BFGS: 11 12:06:42 -47.521322 0.996325 BFGS: 12 12:06:42 -47.630394 0.995519 BFGS: 13 12:06:42 -47.726757 0.943421 BFGS: 14 12:06:42 -47.807996 0.838077 BFGS: 15 12:06:42 -47.871412 0.674555 BFGS: 16 12:06:42 -47.914526 0.442157 BFGS: 17 12:06:42 -47.934996 0.382972 BFGS: 18 12:06:42 -47.946801 0.337008 BFGS: 19 12:06:42 -47.960673 0.238591 BFGS: 20 12:06:42 -47.966690 0.210429 BFGS: 21 12:06:42 -47.974761 0.179970 BFGS: 22 12:06:42 -47.982883 0.168572 BFGS: 23 12:06:42 -47.989983 0.202254 BFGS: 24 12:06:42 -47.995270 0.199513 BFGS: 25 12:06:42 -48.000526 0.187301 BFGS: 26 12:06:42 -48.005310 0.139818 BFGS: 27 12:06:42 -48.008496 0.105504 BFGS: 28 12:06:42 -48.009883 0.075658 BFGS: 29 12:06:42 -48.010496 0.045377 BFGS: 30 12:06:42 -48.010896 0.041717 BFGS: 31 12:06:42 -48.011180 0.036941 BFGS: 32 12:06:42 -48.011398 0.039080 BFGS: 33 12:06:42 -48.011623 0.039016 BFGS: 34 12:06:42 -48.011876 0.033826 BFGS: 35 12:06:42 -48.012087 0.025136 BFGS: 36 12:06:42 -48.012216 0.023458 BFGS: 37 12:06:42 -48.012305 0.021237 BFGS: 38 12:06:42 -48.012398 0.021964 BFGS: 39 12:06:42 -48.012486 0.022071 BFGS: 40 12:06:42 -48.012562 0.022062 BFGS: 41 12:06:42 -48.012608 0.016161 BFGS: 42 12:06:42 -48.012635 0.013131 BFGS: 43 12:06:42 -48.012656 0.006121 BFGS: 44 12:06:42 -48.012664 0.005711 BFGS: 45 12:06:42 -48.012667 0.004312 BFGS: 46 12:06:42 -48.012669 0.002913 BFGS: 47 12:06:42 -48.012669 0.001582 BFGS: 48 12:06:42 -48.012670 0.001221 BFGS: 49 12:06:42 -48.012670 0.001074 BFGS: 50 12:06:42 -48.012670 0.000958 BFGS: 51 12:06:42 -48.012670 0.000969 BFGS: 52 12:06:42 -48.012671 0.000968 BFGS: 53 12:06:42 -48.012671 0.000878 BFGS: 54 12:06:42 -48.012671 0.000673 BFGS: 55 12:06:42 -48.012671 0.000562 BFGS: 56 12:06:42 -48.012671 0.000682 BFGS: 57 12:06:42 -48.012671 0.000621 BFGS: 58 12:06:42 -48.012671 0.000401 BFGS: 59 12:06:42 -48.012671 0.000210 BFGS: 60 12:06:42 -48.012671 0.000096 BFGS: 61 12:06:42 -48.012671 0.000043 BFGS: 62 12:06:42 -48.012671 0.000023 BFGS: 63 12:06:42 -48.012671 0.000016 BFGS: 64 12:06:42 -48.012671 0.000017 BFGS: 65 12:06:42 -48.012671 0.000015 BFGS: 66 12:06:42 -48.012671 0.000009 BFGS: 67 12:06:42 -48.012671 0.000003 BFGS: 68 12:06:42 -48.012671 0.000001 BFGS: 69 12:06:42 -48.012671 0.000000 BFGS: 70 12:06:42 -48.012671 0.000000 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