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 17:03:55 -44.094868 8.987802 BFGS: 1 17:03:55 -48.143457 7.657122 BFGS: 2 17:03:55 -49.321846 9.011937 BFGS: 3 17:03:56 -50.420501 4.509545 BFGS: 4 17:03:56 -51.035978 4.596341 BFGS: 5 17:03:57 -51.670053 4.653258 BFGS: 6 17:03:57 -52.314842 4.698633 BFGS: 7 17:03:58 -52.967351 4.745593 BFGS: 8 17:03:58 -53.629820 4.800525 BFGS: 9 17:03:58 -54.298659 4.828763 BFGS: 10 17:03:59 -54.971415 4.855644 BFGS: 11 17:03:59 -55.647950 4.873582 BFGS: 12 17:04:00 -56.326702 4.885001 BFGS: 13 17:04:00 -57.006677 4.910071 BFGS: 14 17:04:00 -57.689770 4.907271 BFGS: 15 17:04:01 -58.371671 4.894336 BFGS: 16 17:04:01 -59.051267 4.877908 BFGS: 17 17:04:02 -59.727453 4.840640 BFGS: 18 17:04:02 -60.397668 4.788337 BFGS: 19 17:04:03 -61.059714 4.719623 BFGS: 20 17:04:03 -61.711215 4.632870 BFGS: 21 17:04:04 -62.349562 4.526261 BFGS: 22 17:04:04 -62.971880 4.397804 BFGS: 23 17:04:05 -63.575001 4.245322 BFGS: 24 17:04:05 -64.156097 4.070849 BFGS: 25 17:04:06 -64.711461 3.872843 BFGS: 26 17:04:06 -65.236502 3.634207 BFGS: 27 17:04:07 -65.726287 3.360346 BFGS: 28 17:04:07 -66.175579 3.048138 BFGS: 29 17:04:08 -66.578682 2.693983 BFGS: 30 17:04:08 -66.929340 2.293859 BFGS: 31 17:04:09 -67.221275 1.852263 BFGS: 32 17:04:09 -67.446917 1.347709 BFGS: 33 17:04:09 -67.598429 0.790014 BFGS: 34 17:04:10 -67.665604 0.154778 BFGS: 35 17:04:10 -67.667995 0.008878 BFGS: 36 17:04:11 -67.668005 0.000645 BFGS: 37 17:04:11 -67.668005 0.000033 BFGS: 38 17:04:12 -67.668005 0.000000 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