element(s): ['Ca', 'Si'] AFLOW prototype label: AB2_tI12_141_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2876', '3.153769', '0.46019257'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.58519257]] spacegroup = 141 cell = [[4.2876, 0, 0], [0, 4.2876, 0], [0, 0, 13.5221]] ========================================= Step Time Energy fmax BFGS: 0 13:43:36 -70.968554 7.6447 BFGS: 1 13:43:36 -72.070793 7.6422 BFGS: 2 13:43:36 -73.169307 7.6050 BFGS: 3 13:43:36 -74.267233 7.5417 BFGS: 4 13:43:36 -75.365643 7.4537 BFGS: 5 13:43:36 -76.464528 7.3390 BFGS: 6 13:43:36 -77.551420 7.2261 BFGS: 7 13:43:36 -78.618124 7.1222 BFGS: 8 13:43:36 -79.658811 7.0247 BFGS: 9 13:43:36 -80.669842 6.9075 BFGS: 10 13:43:36 -81.647626 6.7697 BFGS: 11 13:43:36 -82.588649 6.6104 BFGS: 12 13:43:36 -83.489512 6.4289 BFGS: 13 13:43:36 -84.346965 6.2246 BFGS: 14 13:43:36 -85.157967 5.9971 BFGS: 15 13:43:36 -85.919760 5.7463 BFGS: 16 13:43:36 -86.631818 5.5028 BFGS: 17 13:43:36 -87.291285 5.2185 BFGS: 18 13:43:36 -87.896958 4.9026 BFGS: 19 13:43:36 -88.447909 4.5805 BFGS: 20 13:43:36 -88.944677 4.2346 BFGS: 21 13:43:36 -89.388398 3.8658 BFGS: 22 13:43:36 -89.780336 3.4871 BFGS: 23 13:43:36 -90.123362 3.0961 BFGS: 24 13:43:36 -90.420875 2.6981 BFGS: 25 13:43:36 -90.677937 2.3003 BFGS: 26 13:43:36 -90.900069 1.9053 BFGS: 27 13:43:36 -91.093535 1.5195 BFGS: 28 13:43:36 -91.267237 1.9262 BFGS: 29 13:43:36 -91.424069 2.3435 BFGS: 30 13:43:36 -91.569735 2.7099 BFGS: 31 13:43:36 -91.708598 3.0158 BFGS: 32 13:43:36 -91.844140 3.2565 BFGS: 33 13:43:36 -91.978848 3.4284 BFGS: 34 13:43:36 -92.113264 3.5287 BFGS: 35 13:43:36 -92.234610 3.5390 BFGS: 36 13:43:36 -92.346389 3.4757 BFGS: 37 13:43:36 -92.450885 3.3438 BFGS: 38 13:43:36 -92.549381 3.1549 BFGS: 39 13:43:37 -92.642039 2.9019 BFGS: 40 13:43:37 -92.729376 2.6276 BFGS: 41 13:43:37 -92.809673 2.2792 BFGS: 42 13:43:37 -92.882472 1.9204 BFGS: 43 13:43:37 -92.945241 1.4798 BFGS: 44 13:43:37 -92.996387 1.0739 BFGS: 45 13:43:37 -93.031905 0.5304 BFGS: 46 13:43:37 -93.047222 0.2450 BFGS: 47 13:43:37 -93.048958 0.0871 BFGS: 48 13:43:37 -93.049466 0.0376 BFGS: 49 13:43:37 -93.049666 0.0023 BFGS: 50 13:43:37 -93.049666 0.0002 BFGS: 51 13:43:37 -93.049666 0.0000 BFGS: 52 13:43:37 -93.049666 0.0000 Minimization converged after 52 steps. Maximum force component: 1.8067682983975469e-09 eV/Angstrom Maximum stress component: 8.41641312992493e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.63593270e-32 0.00000000e+00 1.01626143e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.62819509e-32 7.50000000e-01] [0.00000000e+00 1.19972269e-32 5.80669792e-01] [5.00000000e-01 5.00000000e-01 8.06697921e-02] [0.00000000e+00 5.00000000e-01 8.30669792e-01] [5.00000000e-01 0.00000000e+00 3.30669792e-01] [5.00000000e-01 8.56944782e-33 1.69330208e-01] [5.42354684e-33 5.00000000e-01 6.69330208e-01] [5.00000000e-01 5.00000000e-01 9.19330208e-01] [9.35895466e-33 2.22805643e-32 4.19330208e-01]] cellpar = Cell([[3.595900197497787, -7.550521768057157e-37, -4.503184838789872e-40], [1.7379503617616365e-37, 3.5959001974977904, -8.613263044041941e-18], [-5.402110652939686e-39, -2.2390971144404764e-17, 13.478650660840296]]) forces = [[-1.77291568e-31 5.12483438e-31 7.47617383e-31] [ 1.77291568e-31 4.90321992e-31 3.32274393e-31] [-2.65937352e-31 2.35465363e-31 -6.64548785e-31] [-1.21851302e-68 -2.57626809e-31 -6.64548785e-31] [-8.86457839e-32 -3.00275383e-27 1.80676830e-09] [-7.24134969e-49 -2.99849329e-27 1.80676830e-09] [ 1.06374941e-30 -3.00136043e-27 1.80676830e-09] [-7.09166271e-31 -3.00123992e-27 1.80676830e-09] [-8.86457839e-32 3.00027729e-27 -1.80676830e-09] [ 1.32968676e-31 2.99901962e-27 -1.80676830e-09] [ 7.24134969e-49 3.00180781e-27 -1.80676830e-09] [-7.09166271e-31 3.00162913e-27 -1.80676830e-09]] stress = [ 8.41641313e-11 8.41641313e-11 -3.37170875e-11 2.72907854e-27 2.23597057e-49 1.24453590e-63] energy per atom = -7.754138862476025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0