element(s): ['O', 'Zn'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8357', '0.4105419'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Zn'] representative atom coordinates = [[0.4105419 0.4105419 0.4105419] [0. 0. 0. ]] spacegroup = 205 cell = [[4.8357, 0, 0], [0, 4.8357, 0], [0, 0, 4.8357]] ========================================= Step Time Energy fmax BFGS: 0 20:00:34 -44.094868 8.9878 BFGS: 1 20:00:34 -48.143457 7.6571 BFGS: 2 20:00:34 -49.321846 9.0119 BFGS: 3 20:00:35 -50.420501 4.5095 BFGS: 4 20:00:35 -51.035978 4.5963 BFGS: 5 20:00:35 -51.670053 4.6533 BFGS: 6 20:00:35 -52.314842 4.6986 BFGS: 7 20:00:35 -52.967351 4.7456 BFGS: 8 20:00:35 -53.629820 4.8005 BFGS: 9 20:00:35 -54.298659 4.8288 BFGS: 10 20:00:35 -54.971415 4.8556 BFGS: 11 20:00:35 -55.647950 4.8736 BFGS: 12 20:00:35 -56.326702 4.8850 BFGS: 13 20:00:35 -57.006677 4.9101 BFGS: 14 20:00:35 -57.689770 4.9073 BFGS: 15 20:00:35 -58.371671 4.8943 BFGS: 16 20:00:35 -59.051267 4.8779 BFGS: 17 20:00:35 -59.727453 4.8406 BFGS: 18 20:00:35 -60.397668 4.7883 BFGS: 19 20:00:35 -61.059714 4.7196 BFGS: 20 20:00:35 -61.711215 4.6329 BFGS: 21 20:00:35 -62.349562 4.5263 BFGS: 22 20:00:35 -62.971880 4.3978 BFGS: 23 20:00:35 -63.575001 4.2453 BFGS: 24 20:00:35 -64.156097 4.0708 BFGS: 25 20:00:35 -64.711461 3.8728 BFGS: 26 20:00:35 -65.236502 3.6342 BFGS: 27 20:00:35 -65.726287 3.3603 BFGS: 28 20:00:35 -66.175579 3.0481 BFGS: 29 20:00:35 -66.578682 2.6940 BFGS: 30 20:00:35 -66.929340 2.2939 BFGS: 31 20:00:35 -67.221275 1.8523 BFGS: 32 20:00:35 -67.446917 1.3477 BFGS: 33 20:00:35 -67.598429 0.7900 BFGS: 34 20:00:35 -67.665604 0.1548 BFGS: 35 20:00:35 -67.667995 0.0089 BFGS: 36 20:00:35 -67.668005 0.0006 BFGS: 37 20:00:35 -67.668005 0.0000 BFGS: 38 20:00:36 -67.668005 0.0000 Minimization converged after 38 steps. Maximum force component: 3.3337734368354065e-09 eV/Angstrom Maximum stress component: 7.834504889030333e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[4.09304452e-01 4.09304452e-01 4.09304452e-01] [9.06955482e-02 5.90695548e-01 9.09304452e-01] [5.90695548e-01 9.09304452e-01 9.06955482e-02] [9.09304452e-01 9.06955482e-02 5.90695548e-01] [5.90695548e-01 5.90695548e-01 5.90695548e-01] [9.09304452e-01 4.09304452e-01 9.06955482e-02] [4.09304452e-01 9.06955482e-02 9.09304452e-01] [9.06955482e-02 9.09304452e-01 4.09304452e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.00401836e-53 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.159480559368199, -7.452094868113148e-37, 0.0], [-3.869197983458065e-37, 4.159480559368199, 0.0], [0.0, 0.0, 4.159480559368199]]) forces = [[ 3.33377344e-09 3.33377344e-09 3.33377344e-09] [-3.33377344e-09 -3.33377344e-09 3.33377344e-09] [-3.33377344e-09 3.33377344e-09 -3.33377344e-09] [ 3.33377344e-09 -3.33377344e-09 -3.33377344e-09] [-3.33377344e-09 -3.33377344e-09 -3.33377344e-09] [ 3.33377344e-09 3.33377344e-09 -3.33377344e-09] [ 3.33377344e-09 -3.33377344e-09 3.33377344e-09] [-3.33377344e-09 3.33377344e-09 3.33377344e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.83450489e-10 -7.83450489e-10 -7.83450489e-10 0.00000000e+00 0.00000000e+00 1.68450307e-62] energy per atom = -5.639000408727032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0