element(s): ['Ca', 'Zn'] AFLOW prototype label: AB2_oI12_74_e_h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5893', '1.6054518', '1.6455887', '0.45065226', '0.060440445', '0.83554774'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Zn'] representative atom coordinates = [[0. 0.25 0.45065226] [0. 0.06044045 0.83554774]] spacegroup = 74 cell = [[4.5893, 0, 0], [0, 7.3679, 0], [0, 0, 7.5521]] ========================================= Step Time Energy fmax BFGS: 0 13:35:22 -12.371310 1.3295 BFGS: 1 13:35:22 -12.445029 1.3281 BFGS: 2 13:35:22 -12.638694 1.3226 BFGS: 3 13:35:22 -12.831526 1.3161 BFGS: 4 13:35:22 -13.023048 1.3048 BFGS: 5 13:35:22 -13.212861 1.2925 BFGS: 6 13:35:22 -13.400612 1.2848 BFGS: 7 13:35:22 -13.585788 1.2734 BFGS: 8 13:35:22 -13.767885 1.2600 BFGS: 9 13:35:22 -13.946320 1.2412 BFGS: 10 13:35:23 -14.120524 1.2186 BFGS: 11 13:35:23 -14.289385 1.1918 BFGS: 12 13:35:23 -14.452149 1.1602 BFGS: 13 13:35:23 -14.608288 1.1234 BFGS: 14 13:35:23 -14.757192 1.0825 BFGS: 15 13:35:23 -14.898164 1.0347 BFGS: 16 13:35:23 -15.030486 0.9813 BFGS: 17 13:35:23 -15.153525 0.9208 BFGS: 18 13:35:23 -15.266448 0.8534 BFGS: 19 13:35:23 -15.368485 0.7796 BFGS: 20 13:35:23 -15.458798 0.6980 BFGS: 21 13:35:23 -15.536454 0.6066 BFGS: 22 13:35:23 -15.600482 0.5062 BFGS: 23 13:35:23 -15.649908 0.3969 BFGS: 24 13:35:23 -15.683929 0.2775 BFGS: 25 13:35:23 -15.702033 0.1967 BFGS: 26 13:35:23 -15.707146 0.2489 BFGS: 27 13:35:23 -15.712616 0.2623 BFGS: 28 13:35:23 -15.720474 0.2299 BFGS: 29 13:35:23 -15.724372 0.1736 BFGS: 30 13:35:23 -15.726803 0.1248 BFGS: 31 13:35:23 -15.729511 0.1355 BFGS: 32 13:35:23 -15.733119 0.1208 BFGS: 33 13:35:23 -15.735881 0.0786 BFGS: 34 13:35:23 -15.737690 0.0820 BFGS: 35 13:35:23 -15.739230 0.0858 BFGS: 36 13:35:23 -15.741363 0.0993 BFGS: 37 13:35:23 -15.744168 0.0906 BFGS: 38 13:35:23 -15.746695 0.0613 BFGS: 39 13:35:23 -15.748105 0.0535 BFGS: 40 13:35:23 -15.748873 0.0576 BFGS: 41 13:35:23 -15.749478 0.0557 BFGS: 42 13:35:23 -15.749812 0.0418 BFGS: 43 13:35:23 -15.749914 0.0300 BFGS: 44 13:35:23 -15.749955 0.0243 BFGS: 45 13:35:23 -15.750018 0.0261 BFGS: 46 13:35:23 -15.750150 0.0272 BFGS: 47 13:35:23 -15.750354 0.0227 BFGS: 48 13:35:23 -15.750537 0.0123 BFGS: 49 13:35:23 -15.750602 0.0041 BFGS: 50 13:35:23 -15.750611 0.0016 BFGS: 51 13:35:23 -15.750611 0.0003 BFGS: 52 13:35:23 -15.750611 0.0000 BFGS: 53 13:35:23 -15.750611 0.0000 BFGS: 54 13:35:23 -15.750611 0.0000 BFGS: 55 13:35:23 -15.750611 0.0000 BFGS: 56 13:35:23 -15.750611 0.0000 Minimization converged after 56 steps. Maximum force component: 4.956450659381638e-09 eV/Angstrom Maximum stress component: 1.0330791931900349e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 2.50000000e-01 4.41932223e-01] [0.00000000e+00 7.50000000e-01 5.58067777e-01] [5.00000000e-01 7.50000000e-01 9.41932223e-01] [5.00000000e-01 2.50000000e-01 5.80677767e-02] [2.72954036e-36 6.49788789e-02 8.36923564e-01] [0.00000000e+00 4.35021121e-01 8.36923564e-01] [2.77719150e-37 5.64978879e-01 1.63076436e-01] [0.00000000e+00 9.35021121e-01 1.63076436e-01] [5.00000000e-01 5.64978879e-01 3.36923564e-01] [5.00000000e-01 9.35021121e-01 3.36923564e-01] [5.00000000e-01 6.49788789e-02 6.63076436e-01] [5.00000000e-01 4.35021121e-01 6.63076436e-01]] cellpar = Cell([[4.1021335950340045, -7.548523519226084e-37, 0.0], [6.679511013946271e-37, 6.518713525009256, 0.0], [0.0, 0.0, 7.009298204771955]]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.02492742e-09] [ 0.00000000e+00 0.00000000e+00 1.02492742e-09] [ 0.00000000e+00 0.00000000e+00 -1.02492742e-09] [ 0.00000000e+00 0.00000000e+00 1.02492742e-09] [-1.54832521e-46 -1.51105200e-09 4.95645066e-09] [ 1.54832521e-46 1.51105200e-09 4.95645066e-09] [-1.54832521e-46 -1.51105200e-09 -4.95645066e-09] [ 1.54832521e-46 1.51105200e-09 -4.95645066e-09] [-1.54832521e-46 -1.51105200e-09 4.95645066e-09] [ 1.54832521e-46 1.51105200e-09 4.95645066e-09] [-1.54832521e-46 -1.51105200e-09 -4.95645066e-09] [ 1.54832521e-46 1.51105200e-09 -4.95645066e-09]] stress = [ 1.03307919e-10 2.79478616e-11 -5.80932781e-11 0.00000000e+00 0.00000000e+00 -3.35400298e-48] energy per atom = -1.312550955572067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0