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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 12:47:45 -111.146965 9.844651 BFGS: 1 12:47:45 -113.034204 9.581195 BFGS: 2 12:47:45 -114.622742 9.222525 BFGS: 3 12:47:46 -116.010202 8.847281 BFGS: 4 12:47:46 -117.251435 8.445163 BFGS: 5 12:47:46 -118.383997 8.009871 BFGS: 6 12:47:46 -119.431933 7.528549 BFGS: 7 12:47:46 -120.380315 7.080415 BFGS: 8 12:47:47 -121.228594 6.652408 BFGS: 9 12:47:47 -121.974805 6.185471 BFGS: 10 12:47:47 -122.622480 5.674775 BFGS: 11 12:47:48 -123.175095 5.122309 BFGS: 12 12:47:48 -123.642230 4.542728 BFGS: 13 12:47:48 -124.030544 3.902444 BFGS: 14 12:47:48 -124.352514 3.281456 BFGS: 15 12:47:49 -124.612401 2.563775 BFGS: 16 12:47:49 -124.824298 1.945033 BFGS: 17 12:47:49 -124.990753 1.971329 BFGS: 18 12:47:49 -125.126477 2.287611 BFGS: 19 12:47:50 -125.235811 2.427256 BFGS: 20 12:47:50 -125.330334 2.472454 BFGS: 21 12:47:50 -125.406875 2.270002 BFGS: 22 12:47:51 -125.477938 1.966604 BFGS: 23 12:47:51 -125.544149 1.518514 BFGS: 24 12:47:51 -125.601473 0.999070 BFGS: 25 12:47:52 -125.638753 0.568252 BFGS: 26 12:47:52 -125.645449 0.448587 BFGS: 27 12:47:52 -125.648812 0.199640 BFGS: 28 12:47:52 -125.649669 0.159254 BFGS: 29 12:47:53 -125.650913 0.072738 BFGS: 30 12:47:53 -125.651316 0.032482 BFGS: 31 12:47:53 -125.651536 0.021581 BFGS: 32 12:47:54 -125.651580 0.019558 BFGS: 33 12:47:54 -125.651596 0.014036 BFGS: 34 12:47:54 -125.651607 0.006093 BFGS: 35 12:47:55 -125.651609 0.004400 BFGS: 36 12:47:55 -125.651609 0.002163 BFGS: 37 12:47:55 -125.651610 0.000745 BFGS: 38 12:47:56 -125.651610 0.000309 BFGS: 39 12:47:56 -125.651610 0.000177 BFGS: 40 12:47:56 -125.651610 0.000056 BFGS: 41 12:47:56 -125.651610 0.000009 BFGS: 42 12:47:57 -125.651610 0.000001 BFGS: 43 12:47:57 -125.651610 0.000000 BFGS: 44 12:47:57 -125.651610 0.000000 BFGS: 45 12:47:58 -125.651610 0.000000 Minimization converged after 45 steps. Maximum force component: 7.665657420351306e-09 eV/Angstrom Maximum stress component: 1.9269728785297116e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.90153763 0.25 0.74226169] [0.09846237 0.75 0.25773831] [0.88464353 0.25 0.15815186] [0.11535647 0.75 0.84184814] [0.17324594 0.25 0.48452329] [0.82675406 0.75 0.51547671] [0.32161658 0.25 0.07771111] [0.67838342 0.75 0.92228889] [0.47891999 0.25 0.67884419] [0.52108001 0.75 0.32115581]] cellpar = Cell([[6.235737082621813, -4.836153557201578e-18, -0.0640231206246837], [-3.508123017149038e-18, 2.5609010697274006, 2.7152592043264072e-18], [1.4955034202409334, 6.065324450783575e-18, 6.163693803145456]]) forces = [[ 7.00281187e-09 -1.08914453e-26 -4.74168223e-09] [-7.00281187e-09 1.08914453e-26 4.74168223e-09] [-3.35136848e-09 1.09866061e-26 7.20571524e-09] [ 3.35136848e-09 -1.09866061e-26 -7.20571524e-09] [-2.18392055e-09 1.06289729e-26 7.66565742e-09] [ 2.18392055e-09 -1.06299830e-26 -7.66565742e-09] [ 7.07867349e-09 -1.30122857e-26 -6.50591228e-09] [-7.07867349e-09 1.30122857e-26 6.50591228e-09] [-2.36840644e-09 5.62334627e-27 3.26345493e-09] [ 2.36840644e-09 -5.62334627e-27 -3.26345493e-09]] stress = [-1.92697288e-10 -1.33134881e-10 -1.85264509e-10 3.64667258e-29 4.85051260e-11 -2.27209778e-28] energy per atom = -12.565160969267648 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0