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 16:32:40 -89.358503 6.454179 BFGS: 1 16:32:40 -89.183405 9.229829 BFGS: 2 16:32:40 -90.069930 5.406797 BFGS: 3 16:32:40 -90.432245 5.264084 BFGS: 4 16:32:40 -90.727572 5.059875 BFGS: 5 16:32:40 -90.994656 4.823122 BFGS: 6 16:32:40 -91.243035 4.563572 BFGS: 7 16:32:40 -91.475797 4.286173 BFGS: 8 16:32:41 -91.693955 3.994065 BFGS: 9 16:32:41 -91.897731 3.689504 BFGS: 10 16:32:41 -92.087019 3.374263 BFGS: 11 16:32:41 -92.261573 3.049842 BFGS: 12 16:32:41 -92.421080 2.717614 BFGS: 13 16:32:41 -92.565194 2.378931 BFGS: 14 16:32:41 -92.693566 2.037168 BFGS: 15 16:32:41 -92.805782 1.689792 BFGS: 16 16:32:41 -92.901473 1.341071 BFGS: 17 16:32:41 -92.980249 0.995100 BFGS: 18 16:32:41 -93.041880 0.653228 BFGS: 19 16:32:41 -93.085897 0.363040 BFGS: 20 16:32:41 -93.112014 0.299829 BFGS: 21 16:32:41 -93.120233 0.209533 BFGS: 22 16:32:41 -93.122086 0.151627 BFGS: 23 16:32:41 -93.124130 0.058894 BFGS: 24 16:32:41 -93.124270 0.052842 BFGS: 25 16:32:41 -93.124302 0.027221 BFGS: 26 16:32:42 -93.124311 0.007265 BFGS: 27 16:32:42 -93.124313 0.001786 BFGS: 28 16:32:42 -93.124313 0.002112 BFGS: 29 16:32:42 -93.124313 0.001322 BFGS: 30 16:32:42 -93.124313 0.000333 BFGS: 31 16:32:42 -93.124313 0.000092 BFGS: 32 16:32:42 -93.124313 0.000015 BFGS: 33 16:32:42 -93.124313 0.000001 BFGS: 34 16:32:42 -93.124313 0.000000 BFGS: 35 16:32:42 -93.124313 0.000000 Minimization converged after 35 steps. Maximum force component: 2.9292955160980374e-09 eV/Angstrom Maximum stress component: 8.85442376915331e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si'] basis = [[0.16900507 0.33801014 0.25 ] [0.66198986 0.83099493 0.25 ] [0.16900507 0.83099493 0.25 ] [0.83099493 0.66198986 0.75 ] [0.33801014 0.16900507 0.75 ] [0.83099493 0.16900507 0.75 ] [0.33333333 0.66666667 0.57181881] [0.66666667 0.33333333 0.07181881] [0.66666667 0.33333333 0.42818119] [0.33333333 0.66666667 0.92818119] [0. 0. 0. ] [0. 0. 0.5 ]] cellpar = Cell([[5.113901074846007, -2.260105904752734e-18, -5.071176231007824e-36], [-2.5569505374230035, 4.4287682432571875, 1.417410299989373e-36], [-1.9402601231401947e-36, -9.560458307058505e-36, 7.228189105105693]]) forces = [[-7.10673972e-25 -2.92929552e-09 4.15773444e-31] [ 2.53684433e-09 1.46464776e-09 -2.37584825e-31] [-2.53684433e-09 1.46464776e-09 1.78188619e-31] [ 4.46291483e-25 2.92929552e-09 -2.37584825e-31] [-2.53684433e-09 -1.46464776e-09 2.37584825e-31] [ 2.53684433e-09 -1.46464776e-09 -2.14585483e-45] [ 1.05056162e-31 -1.09177566e-31 6.52378665e-10] [ 8.40449298e-32 7.27850443e-32 6.52378665e-10] [-1.05056162e-31 1.09177566e-31 -6.52378665e-10] [-1.26067395e-31 7.27850443e-32 -6.52378665e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.32582069e-12 3.32582069e-12 8.85442377e-11 7.18744892e-33 -1.77843239e-33 -1.63885889e-28] energy per atom = -7.760359449488228 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0