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 16:34:03 -246.265254 49.132675 BFGS: 1 16:34:04 -289.335066 27.601668 BFGS: 2 16:34:04 -306.642090 26.667842 BFGS: 3 16:34:05 -329.997496 14.007615 BFGS: 4 16:34:05 -339.214739 7.280920 BFGS: 5 16:34:06 -342.526555 3.022296 BFGS: 6 16:34:07 -343.521204 1.541197 BFGS: 7 16:34:08 -343.852680 1.643243 BFGS: 8 16:34:09 -344.042700 1.657241 BFGS: 9 16:34:09 -344.208943 1.634170 BFGS: 10 16:34:10 -344.373607 1.588501 BFGS: 11 16:34:11 -344.540220 1.529659 BFGS: 12 16:34:11 -344.708353 1.461049 BFGS: 13 16:34:12 -344.876623 1.384539 BFGS: 14 16:34:12 -345.043704 1.358597 BFGS: 15 16:34:13 -345.207249 1.338764 BFGS: 16 16:34:14 -345.365583 1.296713 BFGS: 17 16:34:14 -345.516814 1.234612 BFGS: 18 16:34:15 -345.658927 1.153832 BFGS: 19 16:34:15 -345.789899 1.055297 BFGS: 20 16:34:16 -345.907687 0.939553 BFGS: 21 16:34:17 -346.010234 0.806783 BFGS: 22 16:34:17 -346.095462 0.656744 BFGS: 23 16:34:18 -346.161244 0.488537 BFGS: 24 16:34:18 -346.205331 0.299891 BFGS: 25 16:34:19 -346.225353 0.078834 BFGS: 26 16:34:20 -346.226203 0.017102 BFGS: 27 16:34:20 -346.226242 0.011299 BFGS: 28 16:34:21 -346.226273 0.001872 BFGS: 29 16:34:22 -346.226273 0.000388 BFGS: 30 16:34:22 -346.226273 0.000007 BFGS: 31 16:34:23 -346.226273 0.000001 BFGS: 32 16:34:23 -346.226273 0.000000 Minimization converged after 32 steps. Maximum force component: 2.0226321275400962e-09 eV/Angstrom Maximum stress component: 4.2179776218203496e-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 7.19990290e-37 0.00000000e+00] [4.50314832e-36 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.13237822e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.88729703e-34] [2.49775636e-34 2.15691089e-34 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([[8.929112233506766, 1.5937959139743988e-32, -6.112847281297665e-33], [-2.467843864147012e-32, 8.929112233506766, 7.444455615173444e-19], [5.4610421235012994e-33, 7.444455615173453e-19, 8.929112233506766]]) forces = [[ 7.33732037e-31 2.93492815e-31 5.86985630e-31] [ 2.93492815e-31 5.86985630e-31 2.93492815e-31] [ 2.93492815e-31 5.86985630e-31 7.33732037e-31] [ 5.86985630e-31 1.46746407e-31 2.93492815e-31] [ 5.86985630e-31 -2.93492815e-31 -5.86985630e-31] [-1.17397126e-30 1.17397126e-30 -1.17397126e-30] [-8.80478445e-31 -1.10059806e-30 -5.86985630e-31] [ 1.76095689e-30 5.86985630e-31 -1.02722485e-30] [-2.02263213e-09 -2.02263213e-09 -2.02263213e-09] [ 2.02263213e-09 2.02263213e-09 -2.02263213e-09] [ 2.02263213e-09 -2.02263213e-09 2.02263213e-09] [-2.02263213e-09 2.02263213e-09 2.02263213e-09] [-2.02263213e-09 -2.02263213e-09 -2.02263213e-09] [ 2.02263213e-09 2.02263213e-09 -2.02263213e-09] [ 2.02263213e-09 -2.02263213e-09 2.02263213e-09] [-2.02263213e-09 2.02263213e-09 2.02263213e-09] [-2.02263213e-09 -2.02263213e-09 -2.02263213e-09] [ 2.02263213e-09 2.02263213e-09 -2.02263213e-09] [ 2.02263213e-09 -2.02263213e-09 2.02263213e-09] [-2.02263213e-09 2.02263213e-09 2.02263213e-09] [-2.02263213e-09 -2.02263213e-09 -2.02263213e-09] [ 2.02263213e-09 2.02263213e-09 -2.02263213e-09] [ 2.02263213e-09 -2.02263213e-09 2.02263213e-09] [-2.02263213e-09 2.02263213e-09 2.02263213e-09] [ 5.96709442e-10 5.96709442e-10 5.96709442e-10] [-5.96709442e-10 -5.96709442e-10 5.96709442e-10] [-5.96709442e-10 5.96709442e-10 -5.96709442e-10] [ 5.96709442e-10 -5.96709442e-10 -5.96709442e-10] [ 5.96709442e-10 5.96709442e-10 5.96709442e-10] [-5.96709442e-10 -5.96709442e-10 5.96709442e-10] [-5.96709442e-10 5.96709442e-10 -5.96709442e-10] [ 5.96709442e-10 -5.96709442e-10 -5.96709442e-10] [ 5.96709442e-10 5.96709442e-10 5.96709442e-10] [-5.96709442e-10 -5.96709442e-10 5.96709442e-10] [-5.96709442e-10 5.96709442e-10 -5.96709442e-10] [ 5.96709442e-10 -5.96709442e-10 -5.96709442e-10] [ 5.96709442e-10 5.96709442e-10 5.96709442e-10] [-5.96709442e-10 -5.96709442e-10 5.96709442e-10] [-5.96709442e-10 5.96709442e-10 -5.96709442e-10] [ 5.96709442e-10 -5.96709442e-10 -5.96709442e-10] [ 1.12586633e-09 1.12586633e-09 1.12586633e-09] [-1.12586633e-09 -1.12586633e-09 1.12586633e-09] [-1.12586633e-09 1.12586633e-09 -1.12586633e-09] [ 1.12586633e-09 -1.12586633e-09 -1.12586633e-09] [ 1.12586633e-09 1.12586633e-09 1.12586633e-09] [-1.12586633e-09 -1.12586633e-09 1.12586633e-09] [-1.12586633e-09 1.12586633e-09 -1.12586633e-09] [ 1.12586633e-09 -1.12586633e-09 -1.12586633e-09] [ 1.12586633e-09 1.12586633e-09 1.12586633e-09] [-1.12586633e-09 -1.12586633e-09 1.12586633e-09] [-1.12586633e-09 1.12586633e-09 -1.12586633e-09] [ 1.12586633e-09 -1.12586633e-09 -1.12586633e-09] [ 1.12586633e-09 1.12586633e-09 1.12586633e-09] [-1.12586633e-09 -1.12586633e-09 1.12586633e-09] [-1.12586633e-09 1.12586633e-09 -1.12586633e-09] [ 1.12586633e-09 -1.12586633e-09 -1.12586633e-09]] stress = [ 4.21797762e-11 4.21797762e-11 4.21797762e-11 1.12454134e-27 -1.64904543e-33 -4.01504219e-50] energy per atom = -6.1826120220196135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0