element(s): ['Al', 'Mg', 'Si'] AFLOW prototype label: A2BC2_hP5_164_d_a_d Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0801', '1.6376314', '0.63338121', '0.24334825'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.36661879] [0. 0. 0. ] [0.33333333 0.66666667 0.75665175]] spacegroup = 164 cell = [[4.0801, 0, 0], [-2.04005, 3.5334702499809, 0], [0, 0, 6.6817]] ========================================= Step Time Energy fmax BFGS: 0 16:01:17 -33.684772 9.7352 BFGS: 1 16:01:17 -35.557260 9.8242 BFGS: 2 16:01:17 -37.455404 9.7094 BFGS: 3 16:01:17 -39.224620 9.7356 BFGS: 4 16:01:17 -40.724334 9.7274 BFGS: 5 16:01:17 -42.006589 9.5358 BFGS: 6 16:01:17 -43.170869 9.2305 BFGS: 7 16:01:17 -44.277342 8.8397 BFGS: 8 16:01:17 -45.354743 8.3796 BFGS: 9 16:01:17 -46.413295 7.8518 BFGS: 10 16:01:17 -47.451636 7.2474 BFGS: 11 16:01:17 -48.462898 6.5197 BFGS: 12 16:01:17 -49.435816 6.5527 BFGS: 13 16:01:17 -50.353870 7.0758 BFGS: 14 16:01:17 -51.204683 7.4180 BFGS: 15 16:01:17 -51.934993 7.5285 BFGS: 16 16:01:18 -52.462437 7.3707 BFGS: 17 16:01:18 -52.853803 6.9695 BFGS: 18 16:01:18 -53.173997 6.4181 BFGS: 19 16:01:18 -53.464127 5.7961 BFGS: 20 16:01:18 -53.745840 5.2451 BFGS: 21 16:01:19 -54.027539 5.1285 BFGS: 22 16:01:19 -54.314963 5.7343 BFGS: 23 16:01:19 -54.576297 6.8081 BFGS: 24 16:01:19 -55.060354 6.0308 BFGS: 25 16:01:20 -55.540148 5.3174 BFGS: 26 16:01:20 -55.986577 5.9781 BFGS: 27 16:01:20 -56.549380 6.1865 BFGS: 28 16:01:20 -57.132157 6.4306 BFGS: 29 16:01:20 -57.771158 6.5713 BFGS: 30 16:01:20 -58.450391 6.6827 BFGS: 31 16:01:20 -59.164163 6.7558 BFGS: 32 16:01:20 -59.898623 6.7488 BFGS: 33 16:01:20 -60.621855 6.6331 BFGS: 34 16:01:20 -61.304149 6.2693 BFGS: 35 16:01:20 -61.898369 5.4255 BFGS: 36 16:01:20 -62.322486 3.7528 BFGS: 37 16:01:20 -62.481833 4.4501 BFGS: 38 16:01:20 -62.567604 2.4862 BFGS: 39 16:01:20 -62.624180 0.2840 BFGS: 40 16:01:20 -62.624975 0.1872 BFGS: 41 16:01:20 -62.625367 0.1738 BFGS: 42 16:01:20 -62.626031 0.0577 BFGS: 43 16:01:20 -62.626086 0.0117 BFGS: 44 16:01:20 -62.626090 0.0008 BFGS: 45 16:01:20 -62.626090 0.0001 BFGS: 46 16:01:20 -62.626090 0.0000 BFGS: 47 16:01:20 -62.626090 0.0000 BFGS: 48 16:01:20 -62.626090 0.0000 Minimization converged after 48 steps. Maximum force component: 4.003892197811435e-09 eV/Angstrom Maximum stress component: 2.386284390504256e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Mg', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 3.59876758e-01] [6.66666663e-01 3.33333337e-01 6.40123242e-01] [9.99999997e-01 3.33333340e-09 1.32927013e-16] [3.33333330e-01 6.66666670e-01 8.57879397e-01] [6.66666663e-01 3.33333337e-01 1.42120603e-01]] cellpar = Cell([[3.629183509299285, 3.443840876938123e-17, 2.0781156830739902e-35], [-1.8145917546496424, 3.142965114048739, 5.391057939411697e-35], [3.8888399726556424e-35, 7.403468236412974e-35, 4.50354794205989]]) forces = [[ 3.45738432e-44 6.58207464e-44 4.00389220e-09] [-3.45738432e-44 -6.58207464e-44 -4.00389220e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.54306996e-31 1.65290820e-30 -3.07154998e-09] [ 2.38576749e-31 4.13227051e-31 3.07154998e-09]] stress = [ 1.05696809e-11 1.05696809e-11 -2.38628439e-10 -2.06327802e-45 -1.07059158e-45 -2.49568643e-27] energy per atom = -12.52521796900942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0