element(s): ['Cu', 'Mg', 'Si'] AFLOW prototype label: A3B2C_hP12_194_h_f_a Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0278', '1.5730936', '0.56087554', '0.16836807'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Mg', 'Si'] representative atom coordinates = [[0.16836807 0.33673614 0.25 ] [0.33333333 0.66666667 0.56087554] [0. 0. 0. ]] spacegroup = 194 cell = [[5.0278, 0, 0], [-2.5139, 4.3542025251474, 0], [0, 0, 7.9092]] ========================================= Step Time Energy fmax BFGS: 0 16:12:25 -89.358503 6.4542 BFGS: 1 16:12:25 -89.183405 9.2298 BFGS: 2 16:12:25 -90.069930 5.4068 BFGS: 3 16:12:25 -90.432245 5.2641 BFGS: 4 16:12:25 -90.727572 5.0599 BFGS: 5 16:12:25 -90.994656 4.8231 BFGS: 6 16:12:25 -91.243035 4.5636 BFGS: 7 16:12:25 -91.475797 4.2862 BFGS: 8 16:12:25 -91.693955 3.9941 BFGS: 9 16:12:26 -91.897731 3.6895 BFGS: 10 16:12:26 -92.087019 3.3743 BFGS: 11 16:12:26 -92.261573 3.0498 BFGS: 12 16:12:26 -92.421080 2.7176 BFGS: 13 16:12:26 -92.565194 2.3789 BFGS: 14 16:12:26 -92.693566 2.0372 BFGS: 15 16:12:26 -92.805782 1.6898 BFGS: 16 16:12:27 -92.901473 1.3411 BFGS: 17 16:12:27 -92.980249 0.9951 BFGS: 18 16:12:27 -93.041880 0.6532 BFGS: 19 16:12:27 -93.085897 0.3630 BFGS: 20 16:12:27 -93.112014 0.2998 BFGS: 21 16:12:27 -93.120233 0.2095 BFGS: 22 16:12:27 -93.122086 0.1516 BFGS: 23 16:12:27 -93.124130 0.0589 BFGS: 24 16:12:27 -93.124270 0.0528 BFGS: 25 16:12:27 -93.124302 0.0272 BFGS: 26 16:12:27 -93.124311 0.0073 BFGS: 27 16:12:27 -93.124313 0.0018 BFGS: 28 16:12:28 -93.124313 0.0021 BFGS: 29 16:12:28 -93.124313 0.0013 BFGS: 30 16:12:28 -93.124313 0.0003 BFGS: 31 16:12:28 -93.124313 0.0001 BFGS: 32 16:12:28 -93.124313 0.0000 BFGS: 33 16:12:28 -93.124313 0.0000 BFGS: 34 16:12:28 -93.124313 0.0000 BFGS: 35 16:12:28 -93.124313 0.0000 Minimization converged after 35 steps. Maximum force component: 2.9293340337002136e-09 eV/Angstrom Maximum stress component: 8.854410171629635e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si'] basis = [[1.69005071e-01 3.38010142e-01 2.50000000e-01] [6.61989858e-01 8.30994929e-01 2.50000000e-01] [1.69005071e-01 8.30994929e-01 2.50000000e-01] [8.30994929e-01 6.61989858e-01 7.50000000e-01] [3.38010142e-01 1.69005071e-01 7.50000000e-01] [8.30994929e-01 1.69005071e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 5.71818815e-01] [6.66666667e-01 3.33333333e-01 7.18188150e-02] [6.66666667e-01 3.33333333e-01 4.28181185e-01] [3.33333333e-01 6.66666667e-01 9.28181185e-01] [0.00000000e+00 1.20700139e-51 8.01810042e-71] [0.00000000e+00 2.26312760e-51 5.00000000e-01]] cellpar = Cell([[5.113901074846007, -3.5390338352416866e-18, -3.959060357358043e-37], [-2.5569505374230035, 4.4287682432571875, -1.138345711291573e-36], [-9.827657901154324e-39, -2.6949847685469855e-36, 7.228189105105693]]) forces = [[ 2.17787472e-25 -2.92933403e-09 -8.90943094e-32] [ 2.53687769e-09 1.46466702e-09 4.75169650e-31] [-2.53687769e-09 1.46466702e-09 1.63339567e-31] [-2.17787472e-25 2.92933403e-09 1.90067860e-30] [-2.53687769e-09 -1.46466702e-09 -9.50339300e-31] [ 2.53687769e-09 -1.46466702e-09 2.45537099e-46] [-6.30336974e-32 -1.09177566e-31 6.52387996e-10] [-1.36573011e-31 1.63766350e-31 6.52387996e-10] [-1.18188183e-31 5.91378485e-32 -6.52387996e-10] [ 8.40449298e-32 2.43180592e-46 -6.52387996e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.32506384e-12 3.32506384e-12 8.85441017e-11 -5.13389209e-33 5.33529716e-33 -6.94622886e-28] energy per atom = -7.760359449488227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0