element(s): ['S', 'Zn'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.919', '0.39858255'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'Zn'] representative atom coordinates = [[0.39858255 0.39858255 0.39858255] [0. 0. 0. ]] spacegroup = 205 cell = [[5.919, 0, 0], [0, 5.919, 0], [0, 0, 5.919]] ========================================= Step Time Energy fmax BFGS: 0 16:03:59 -60.157451 5.787698 BFGS: 1 16:03:59 -61.527494 6.804136 BFGS: 2 16:03:59 -62.547119 7.073716 BFGS: 3 16:03:59 -63.570179 7.312823 BFGS: 4 16:03:59 -64.607385 7.523713 BFGS: 5 16:03:59 -65.664756 7.712662 BFGS: 6 16:03:59 -66.745269 7.892076 BFGS: 7 16:03:59 -67.850162 8.050790 BFGS: 8 16:03:59 -68.978325 8.198271 BFGS: 9 16:03:59 -70.129036 8.335880 BFGS: 10 16:03:59 -71.301302 8.464381 BFGS: 11 16:03:59 -72.493963 8.584107 BFGS: 12 16:03:59 -73.705739 8.695063 BFGS: 13 16:03:59 -74.938542 8.833654 BFGS: 14 16:03:59 -76.190603 8.929395 BFGS: 15 16:04:00 -77.457579 9.012240 BFGS: 16 16:04:00 -78.737634 9.102557 BFGS: 17 16:04:00 -80.031649 9.162853 BFGS: 18 16:04:00 -81.336876 9.238430 BFGS: 19 16:04:00 -82.651544 9.272562 BFGS: 20 16:04:00 -83.971132 9.295055 BFGS: 21 16:04:00 -85.294761 9.315525 BFGS: 22 16:04:00 -86.618370 9.298547 BFGS: 23 16:04:00 -87.937912 9.260255 BFGS: 24 16:04:00 -89.250160 9.198127 BFGS: 25 16:04:00 -90.551520 9.109436 BFGS: 26 16:04:00 -91.841265 9.030104 BFGS: 27 16:04:00 -93.114108 8.880704 BFGS: 28 16:04:00 -94.363048 8.695156 BFGS: 29 16:04:00 -95.582863 8.477842 BFGS: 30 16:04:00 -96.769184 8.216922 BFGS: 31 16:04:00 -97.914772 7.899665 BFGS: 32 16:04:00 -99.011996 7.529082 BFGS: 33 16:04:00 -100.053203 7.099839 BFGS: 34 16:04:00 -101.030016 6.606078 BFGS: 35 16:04:00 -101.934568 6.061551 BFGS: 36 16:04:00 -102.757077 5.419321 BFGS: 37 16:04:00 -103.484976 4.691423 BFGS: 38 16:04:00 -104.105887 3.867400 BFGS: 39 16:04:00 -104.605862 2.936822 BFGS: 40 16:04:00 -104.970985 1.907639 BFGS: 41 16:04:01 -105.181968 0.916802 BFGS: 42 16:04:01 -105.226523 0.455637 BFGS: 43 16:04:01 -105.231741 0.328909 BFGS: 44 16:04:01 -105.236857 0.011449 BFGS: 45 16:04:01 -105.236863 0.000423 BFGS: 46 16:04:01 -105.236863 0.000001 BFGS: 47 16:04:01 -105.236863 0.000000 Minimization converged after 47 steps. Maximum force component: 2.5179365942425817e-09 eV/Angstrom Maximum stress component: 3.1350649302713235e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.77099474e-01 3.77099474e-01 3.77099474e-01] [1.22900526e-01 6.22900526e-01 8.77099474e-01] [6.22900526e-01 8.77099474e-01 1.22900526e-01] [8.77099474e-01 1.22900526e-01 6.22900526e-01] [6.22900526e-01 6.22900526e-01 6.22900526e-01] [8.77099474e-01 3.77099474e-01 1.22900526e-01] [3.77099474e-01 1.22900526e-01 8.77099474e-01] [1.22900526e-01 8.77099474e-01 3.77099474e-01] [2.25083229e-16 2.25083229e-16 2.25083229e-16] [5.00000000e-01 2.25083229e-16 5.00000000e-01] [2.25083229e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.25083229e-16]] cellpar = Cell([[4.8961589642317875, -3.534829275947082e-36, 0.0], [6.228233842300565e-37, 4.8961589642317875, 0.0], [0.0, 0.0, 4.8961589642317875]]) forces = [[-2.51793659e-09 -2.51793659e-09 -2.51793659e-09] [ 2.51793659e-09 2.51793659e-09 -2.51793659e-09] [ 2.51793659e-09 -2.51793659e-09 2.51793659e-09] [-2.51793659e-09 2.51793659e-09 2.51793659e-09] [ 2.51793659e-09 2.51793659e-09 2.51793659e-09] [-2.51793659e-09 -2.51793659e-09 2.51793659e-09] [-2.51793659e-09 2.51793659e-09 -2.51793659e-09] [ 2.51793659e-09 -2.51793659e-09 -2.51793659e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.13506493e-10 3.13506493e-10 3.13506493e-10 0.00000000e+00 0.00000000e+00 -4.38761135e-32] energy per atom = -8.76973855362029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0