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 15:27:06 -12.371310 1.329508 BFGS: 1 15:27:06 -12.445029 1.328093 BFGS: 2 15:27:06 -12.638694 1.322573 BFGS: 3 15:27:06 -12.831526 1.316123 BFGS: 4 15:27:06 -13.023048 1.304779 BFGS: 5 15:27:06 -13.212861 1.292453 BFGS: 6 15:27:06 -13.400612 1.284780 BFGS: 7 15:27:06 -13.585788 1.273355 BFGS: 8 15:27:06 -13.767885 1.260007 BFGS: 9 15:27:06 -13.946320 1.241248 BFGS: 10 15:27:06 -14.120524 1.218575 BFGS: 11 15:27:06 -14.289385 1.191839 BFGS: 12 15:27:06 -14.452149 1.160169 BFGS: 13 15:27:06 -14.608288 1.123426 BFGS: 14 15:27:06 -14.757192 1.082478 BFGS: 15 15:27:06 -14.898164 1.034674 BFGS: 16 15:27:06 -15.030486 0.981271 BFGS: 17 15:27:06 -15.153525 0.920818 BFGS: 18 15:27:06 -15.266448 0.853366 BFGS: 19 15:27:06 -15.368485 0.779561 BFGS: 20 15:27:06 -15.458798 0.697967 BFGS: 21 15:27:06 -15.536454 0.606593 BFGS: 22 15:27:06 -15.600482 0.506225 BFGS: 23 15:27:06 -15.649908 0.396937 BFGS: 24 15:27:06 -15.683929 0.277522 BFGS: 25 15:27:06 -15.702033 0.196710 BFGS: 26 15:27:07 -15.707146 0.248912 BFGS: 27 15:27:07 -15.712616 0.262270 BFGS: 28 15:27:07 -15.720474 0.229933 BFGS: 29 15:27:07 -15.724372 0.173592 BFGS: 30 15:27:07 -15.726803 0.124822 BFGS: 31 15:27:07 -15.729511 0.135535 BFGS: 32 15:27:07 -15.733119 0.120770 BFGS: 33 15:27:07 -15.735881 0.078633 BFGS: 34 15:27:07 -15.737690 0.082016 BFGS: 35 15:27:07 -15.739230 0.085753 BFGS: 36 15:27:07 -15.741363 0.099343 BFGS: 37 15:27:07 -15.744168 0.090587 BFGS: 38 15:27:07 -15.746695 0.061341 BFGS: 39 15:27:07 -15.748105 0.053508 BFGS: 40 15:27:07 -15.748873 0.057625 BFGS: 41 15:27:07 -15.749478 0.055680 BFGS: 42 15:27:07 -15.749812 0.041783 BFGS: 43 15:27:07 -15.749914 0.029984 BFGS: 44 15:27:07 -15.749955 0.024316 BFGS: 45 15:27:07 -15.750018 0.026089 BFGS: 46 15:27:07 -15.750150 0.027224 BFGS: 47 15:27:07 -15.750354 0.022659 BFGS: 48 15:27:07 -15.750537 0.012317 BFGS: 49 15:27:07 -15.750602 0.004088 BFGS: 50 15:27:07 -15.750611 0.001601 BFGS: 51 15:27:07 -15.750611 0.000263 BFGS: 52 15:27:07 -15.750611 0.000019 BFGS: 53 15:27:07 -15.750611 0.000002 BFGS: 54 15:27:07 -15.750611 0.000000 BFGS: 55 15:27:07 -15.750611 0.000000 BFGS: 56 15:27:07 -15.750611 0.000000 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