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 15:04:31 -60.157451 5.7877 BFGS: 1 15:04:31 -61.527494 6.8041 BFGS: 2 15:04:31 -62.547119 7.0737 BFGS: 3 15:04:31 -63.570179 7.3128 BFGS: 4 15:04:31 -64.607385 7.5237 BFGS: 5 15:04:31 -65.664756 7.7127 BFGS: 6 15:04:31 -66.745269 7.8921 BFGS: 7 15:04:31 -67.850162 8.0508 BFGS: 8 15:04:31 -68.978325 8.1983 BFGS: 9 15:04:31 -70.129036 8.3359 BFGS: 10 15:04:31 -71.301302 8.4644 BFGS: 11 15:04:31 -72.493963 8.5841 BFGS: 12 15:04:31 -73.705739 8.6951 BFGS: 13 15:04:31 -74.938542 8.8337 BFGS: 14 15:04:31 -76.190603 8.9294 BFGS: 15 15:04:31 -77.457579 9.0122 BFGS: 16 15:04:31 -78.737634 9.1026 BFGS: 17 15:04:31 -80.031649 9.1629 BFGS: 18 15:04:31 -81.336876 9.2384 BFGS: 19 15:04:31 -82.651544 9.2726 BFGS: 20 15:04:31 -83.971132 9.2951 BFGS: 21 15:04:31 -85.294761 9.3155 BFGS: 22 15:04:31 -86.618370 9.2985 BFGS: 23 15:04:31 -87.937912 9.2603 BFGS: 24 15:04:31 -89.250160 9.1981 BFGS: 25 15:04:31 -90.551520 9.1094 BFGS: 26 15:04:31 -91.841265 9.0301 BFGS: 27 15:04:31 -93.114108 8.8807 BFGS: 28 15:04:31 -94.363048 8.6952 BFGS: 29 15:04:31 -95.582863 8.4778 BFGS: 30 15:04:32 -96.769184 8.2169 BFGS: 31 15:04:32 -97.914772 7.8997 BFGS: 32 15:04:32 -99.011996 7.5291 BFGS: 33 15:04:32 -100.053203 7.0998 BFGS: 34 15:04:32 -101.030016 6.6061 BFGS: 35 15:04:32 -101.934568 6.0616 BFGS: 36 15:04:32 -102.757077 5.4193 BFGS: 37 15:04:32 -103.484976 4.6914 BFGS: 38 15:04:32 -104.105887 3.8674 BFGS: 39 15:04:32 -104.605862 2.9368 BFGS: 40 15:04:32 -104.970985 1.9076 BFGS: 41 15:04:32 -105.181968 0.9168 BFGS: 42 15:04:32 -105.226523 0.4556 BFGS: 43 15:04:33 -105.231741 0.3289 BFGS: 44 15:04:33 -105.236857 0.0114 BFGS: 45 15:04:33 -105.236863 0.0004 BFGS: 46 15:04:33 -105.236863 0.0000 BFGS: 47 15:04:33 -105.236863 0.0000 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