element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_216_abe_2e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1148', '0.35835843', '0.12738596', '0.60893245'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.35835843 0.35835843 0.35835843] [0.12738596 0.12738596 0.12738596] [0.60893245 0.60893245 0.60893245]] spacegroup = 216 cell = [[9.1148, 0, 0], [0, 9.1148, 0], [0, 0, 9.1148]] ========================================= Step Time Energy fmax BFGS: 0 08:56:51 -246.265254 49.132675 BFGS: 1 08:56:51 -289.335066 27.601668 BFGS: 2 08:56:51 -306.642090 26.667842 BFGS: 3 08:56:51 -329.997496 14.007615 BFGS: 4 08:56:51 -339.214739 7.280920 BFGS: 5 08:56:52 -342.526555 3.022296 BFGS: 6 08:56:52 -343.521204 1.541197 BFGS: 7 08:56:52 -343.852680 1.643243 BFGS: 8 08:56:52 -344.042700 1.657241 BFGS: 9 08:56:52 -344.208943 1.634170 BFGS: 10 08:56:52 -344.373607 1.588501 BFGS: 11 08:56:52 -344.540220 1.529659 BFGS: 12 08:56:52 -344.708353 1.461049 BFGS: 13 08:56:52 -344.876623 1.384539 BFGS: 14 08:56:52 -345.043704 1.358597 BFGS: 15 08:56:52 -345.207249 1.338764 BFGS: 16 08:56:53 -345.365583 1.296713 BFGS: 17 08:56:53 -345.516814 1.234612 BFGS: 18 08:56:53 -345.658927 1.153832 BFGS: 19 08:56:53 -345.789899 1.055297 BFGS: 20 08:56:53 -345.907687 0.939553 BFGS: 21 08:56:54 -346.010234 0.806783 BFGS: 22 08:56:54 -346.095462 0.656744 BFGS: 23 08:56:54 -346.161244 0.488537 BFGS: 24 08:56:55 -346.205331 0.299891 BFGS: 25 08:56:55 -346.225353 0.078834 BFGS: 26 08:56:56 -346.226203 0.017102 BFGS: 27 08:56:56 -346.226242 0.011299 BFGS: 28 08:56:57 -346.226273 0.001872 BFGS: 29 08:56:57 -346.226273 0.000388 BFGS: 30 08:56:57 -346.226273 0.000007 BFGS: 31 08:56:57 -346.226273 0.000001 BFGS: 32 08:56:58 -346.226273 0.000000 Minimization converged after 32 steps. Maximum force component: 2.022558244924689e-09 eV/Angstrom Maximum stress component: 4.218600340574557e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.40810382e-38 3.20934447e-37] [2.18071316e-35 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [3.48580008e-01 3.48580008e-01 3.48580008e-01] [6.51419992e-01 6.51419992e-01 3.48580008e-01] [6.51419992e-01 3.48580008e-01 6.51419992e-01] [3.48580008e-01 6.51419992e-01 6.51419992e-01] [3.48580008e-01 8.48580008e-01 8.48580008e-01] [6.51419992e-01 1.51419992e-01 8.48580008e-01] [6.51419992e-01 8.48580008e-01 1.51419992e-01] [3.48580008e-01 1.51419992e-01 1.51419992e-01] [8.48580008e-01 3.48580008e-01 8.48580008e-01] [1.51419992e-01 6.51419992e-01 8.48580008e-01] [1.51419992e-01 3.48580008e-01 1.51419992e-01] [8.48580008e-01 6.51419992e-01 1.51419992e-01] [8.48580008e-01 8.48580008e-01 3.48580008e-01] [1.51419992e-01 1.51419992e-01 3.48580008e-01] [1.51419992e-01 8.48580008e-01 6.51419992e-01] [8.48580008e-01 1.51419992e-01 6.51419992e-01] [1.28874811e-01 1.28874811e-01 1.28874811e-01] [8.71125189e-01 8.71125189e-01 1.28874811e-01] [8.71125189e-01 1.28874811e-01 8.71125189e-01] [1.28874811e-01 8.71125189e-01 8.71125189e-01] [1.28874811e-01 6.28874811e-01 6.28874811e-01] [8.71125189e-01 3.71125189e-01 6.28874811e-01] [8.71125189e-01 6.28874811e-01 3.71125189e-01] [1.28874811e-01 3.71125189e-01 3.71125189e-01] [6.28874811e-01 1.28874811e-01 6.28874811e-01] [3.71125189e-01 8.71125189e-01 6.28874811e-01] [3.71125189e-01 1.28874811e-01 3.71125189e-01] [6.28874811e-01 8.71125189e-01 3.71125189e-01] [6.28874811e-01 6.28874811e-01 1.28874811e-01] [3.71125189e-01 3.71125189e-01 1.28874811e-01] [3.71125189e-01 6.28874811e-01 8.71125189e-01] [6.28874811e-01 3.71125189e-01 8.71125189e-01] [6.24845597e-01 6.24845597e-01 6.24845597e-01] [3.75154403e-01 3.75154403e-01 6.24845597e-01] [3.75154403e-01 6.24845597e-01 3.75154403e-01] [6.24845597e-01 3.75154403e-01 3.75154403e-01] [6.24845597e-01 1.24845597e-01 1.24845597e-01] [3.75154403e-01 8.75154403e-01 1.24845597e-01] [3.75154403e-01 1.24845597e-01 8.75154403e-01] [6.24845597e-01 8.75154403e-01 8.75154403e-01] [1.24845597e-01 6.24845597e-01 1.24845597e-01] [8.75154403e-01 3.75154403e-01 1.24845597e-01] [8.75154403e-01 6.24845597e-01 8.75154403e-01] [1.24845597e-01 3.75154403e-01 8.75154403e-01] [1.24845597e-01 1.24845597e-01 6.24845597e-01] [8.75154403e-01 8.75154403e-01 6.24845597e-01] [8.75154403e-01 1.24845597e-01 3.75154403e-01] [1.24845597e-01 8.75154403e-01 3.75154403e-01]] cellpar = Cell([[8.929112233506771, 5.21288383793416e-32, 1.7515684350850298e-32], [2.699597943517246e-32, 8.929112233506771, 1.0619460602863496e-17], [-6.709346442899107e-32, 1.0619460602863547e-17, 8.929112233506771]]) forces = [[ 3.66866019e-32 7.33732037e-32 3.66866019e-32] [ 3.66866019e-32 1.46746407e-31 1.46746407e-31] [ 7.33732037e-32 1.83433009e-31 2.18158263e-49] [ 7.33732037e-32 1.46746407e-31 7.33732037e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.75663599e-64 -4.36316526e-50 -3.66866019e-32] [-2.92892574e-64 4.63586309e-50 3.89795145e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.02255824e-09 -2.02255824e-09 -2.02255824e-09] [ 2.02255824e-09 2.02255824e-09 -2.02255824e-09] [ 2.02255824e-09 -2.02255824e-09 2.02255824e-09] [-2.02255824e-09 2.02255824e-09 2.02255824e-09] [-2.02255824e-09 -2.02255824e-09 -2.02255824e-09] [ 2.02255824e-09 2.02255824e-09 -2.02255824e-09] [ 2.02255824e-09 -2.02255824e-09 2.02255824e-09] [-2.02255824e-09 2.02255824e-09 2.02255824e-09] [-2.02255824e-09 -2.02255824e-09 -2.02255824e-09] [ 2.02255824e-09 2.02255824e-09 -2.02255824e-09] [ 2.02255824e-09 -2.02255824e-09 2.02255824e-09] [-2.02255824e-09 2.02255824e-09 2.02255824e-09] [-2.02255824e-09 -2.02255824e-09 -2.02255824e-09] [ 2.02255824e-09 2.02255824e-09 -2.02255824e-09] [ 2.02255824e-09 -2.02255824e-09 2.02255824e-09] [-2.02255824e-09 2.02255824e-09 2.02255824e-09] [ 5.96650076e-10 5.96650076e-10 5.96650076e-10] [-5.96650076e-10 -5.96650076e-10 5.96650076e-10] [-5.96650076e-10 5.96650076e-10 -5.96650076e-10] [ 5.96650076e-10 -5.96650076e-10 -5.96650076e-10] [ 5.96650076e-10 5.96650076e-10 5.96650076e-10] [-5.96650076e-10 -5.96650076e-10 5.96650076e-10] [-5.96650076e-10 5.96650076e-10 -5.96650076e-10] [ 5.96650076e-10 -5.96650076e-10 -5.96650076e-10] [ 5.96650076e-10 5.96650076e-10 5.96650076e-10] [-5.96650076e-10 -5.96650076e-10 5.96650076e-10] [-5.96650076e-10 5.96650076e-10 -5.96650076e-10] [ 5.96650076e-10 -5.96650076e-10 -5.96650076e-10] [ 5.96650076e-10 5.96650076e-10 5.96650076e-10] [-5.96650076e-10 -5.96650076e-10 5.96650076e-10] [-5.96650076e-10 5.96650076e-10 -5.96650076e-10] [ 5.96650076e-10 -5.96650076e-10 -5.96650076e-10] [ 1.12578420e-09 1.12578420e-09 1.12578420e-09] [-1.12578420e-09 -1.12578420e-09 1.12578420e-09] [-1.12578420e-09 1.12578420e-09 -1.12578420e-09] [ 1.12578420e-09 -1.12578420e-09 -1.12578420e-09] [ 1.12578420e-09 1.12578420e-09 1.12578420e-09] [-1.12578420e-09 -1.12578420e-09 1.12578420e-09] [-1.12578420e-09 1.12578420e-09 -1.12578420e-09] [ 1.12578420e-09 -1.12578420e-09 -1.12578420e-09] [ 1.12578420e-09 1.12578420e-09 1.12578420e-09] [-1.12578420e-09 -1.12578420e-09 1.12578420e-09] [-1.12578420e-09 1.12578420e-09 -1.12578420e-09] [ 1.12578420e-09 -1.12578420e-09 -1.12578420e-09] [ 1.12578420e-09 1.12578420e-09 1.12578420e-09] [-1.12578420e-09 -1.12578420e-09 1.12578420e-09] [-1.12578420e-09 1.12578420e-09 -1.12578420e-09] [ 1.12578420e-09 -1.12578420e-09 -1.12578420e-09]] stress = [ 4.21860034e-11 4.21860034e-11 4.21860034e-11 3.16257705e-27 -1.31923634e-32 -1.54268999e-50] energy per atom = -6.182612022019634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0