element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:51:47 -43.813795 17.6459 BFGS: 1 16:51:47 -46.023080 16.5772 BFGS: 2 16:51:47 -48.142316 15.5215 BFGS: 3 16:51:47 -50.161596 14.4753 BFGS: 4 16:51:47 -52.070434 13.4367 BFGS: 5 16:51:47 -53.858049 12.4057 BFGS: 6 16:51:47 -55.514112 11.3843 BFGS: 7 16:51:47 -57.029888 10.3764 BFGS: 8 16:51:47 -58.399555 9.3876 BFGS: 9 16:51:47 -59.621344 8.4249 BFGS: 10 16:51:47 -60.698111 7.4961 BFGS: 11 16:51:47 -61.629343 6.6165 BFGS: 12 16:51:47 -62.426885 5.7941 BFGS: 13 16:51:47 -63.107445 5.0558 BFGS: 14 16:51:47 -63.688512 4.3872 BFGS: 15 16:51:47 -64.186919 3.7666 BFGS: 16 16:51:47 -64.617993 3.1899 BFGS: 17 16:51:47 -64.995109 2.6521 BFGS: 18 16:51:47 -65.329416 2.1474 BFGS: 19 16:51:47 -65.629536 1.6990 BFGS: 20 16:51:47 -65.901147 1.5136 BFGS: 21 16:51:47 -66.146642 1.3319 BFGS: 22 16:51:47 -66.352364 1.1552 BFGS: 23 16:51:47 -66.519275 0.9844 BFGS: 24 16:51:47 -66.652921 0.8249 BFGS: 25 16:51:47 -66.760593 0.6832 BFGS: 26 16:51:47 -66.850814 0.9064 BFGS: 27 16:51:47 -66.931791 1.1097 BFGS: 28 16:51:47 -67.009972 1.2676 BFGS: 29 16:51:47 -67.089408 1.3838 BFGS: 30 16:51:47 -67.172015 1.4631 BFGS: 31 16:51:47 -67.258241 1.5102 BFGS: 32 16:51:47 -67.347680 1.5290 BFGS: 33 16:51:47 -67.439461 1.5225 BFGS: 34 16:51:47 -67.532455 1.4925 BFGS: 35 16:51:47 -67.625371 1.4398 BFGS: 36 16:51:47 -67.716780 1.3644 BFGS: 37 16:51:47 -67.805084 1.2651 BFGS: 38 16:51:47 -67.888445 1.1401 BFGS: 39 16:51:47 -67.964682 0.9869 BFGS: 40 16:51:47 -68.031173 0.8020 BFGS: 41 16:51:47 -68.084815 0.5818 BFGS: 42 16:51:47 -68.122244 0.3219 BFGS: 43 16:51:47 -68.141199 0.3926 BFGS: 44 16:51:47 -68.147462 0.4184 BFGS: 45 16:51:47 -68.174996 0.4875 BFGS: 46 16:51:47 -68.197622 0.4591 BFGS: 47 16:51:47 -68.216835 0.3675 BFGS: 48 16:51:47 -68.231872 0.2521 BFGS: 49 16:51:47 -68.242964 0.1413 BFGS: 50 16:51:47 -68.250488 0.1135 BFGS: 51 16:51:47 -68.254396 0.0914 BFGS: 52 16:51:47 -68.255876 0.0776 BFGS: 53 16:51:47 -68.257148 0.0284 BFGS: 54 16:51:47 -68.257363 0.0065 BFGS: 55 16:51:47 -68.257390 0.0071 BFGS: 56 16:51:47 -68.257391 0.0059 BFGS: 57 16:51:47 -68.257393 0.0053 BFGS: 58 16:51:47 -68.257396 0.0068 BFGS: 59 16:51:47 -68.257403 0.0084 BFGS: 60 16:51:47 -68.257415 0.0085 BFGS: 61 16:51:47 -68.257427 0.0057 BFGS: 62 16:51:47 -68.257432 0.0021 BFGS: 63 16:51:47 -68.257433 0.0004 BFGS: 64 16:51:47 -68.257433 0.0000 BFGS: 65 16:51:47 -68.257433 0.0000 BFGS: 66 16:51:47 -68.257433 0.0000 BFGS: 67 16:51:47 -68.257433 0.0000 BFGS: 68 16:51:47 -68.257433 0.0000 Minimization converged after 68 steps. Maximum force component: 3.236362113128479e-09 eV/Angstrom Maximum stress component: 4.6204685702631237e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.50000000e-01 0.00000000e+00] [2.93873588e-39 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 1.00000000e+00 2.37743732e-36] [7.50000000e-01 1.00000000e+00 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 1.00000000e+00 5.00000000e-01] [2.50000000e-01 1.00000000e+00 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.660471171136506, 1.1822243864595953e-53, 1.3633366786138702e-37], [5.596952214345079e-53, 9.804223662001352, 1.3608631946602733e-16], [7.1497179503312324e-37, 6.248776325869743e-17, 5.589252542576951]]) forces = [[ 1.84754701e-62 3.23636211e-09 4.49219259e-26] [-1.84754701e-62 -3.23636211e-09 -4.49219259e-26] [ 1.84754701e-62 3.23636211e-09 4.49219259e-26] [-1.84754701e-62 -3.23636211e-09 -4.49219259e-26] [ 1.84754701e-62 3.23636211e-09 4.49219259e-26] [-1.84754701e-62 -3.23636211e-09 -4.49219259e-26] [ 1.84754701e-62 3.23636211e-09 4.49219259e-26] [-1.84754701e-62 -3.23636211e-09 -4.49219259e-26] [ 2.86591286e-09 5.98563612e-63 6.90261287e-47] [-2.86591286e-09 1.92555287e-49 1.72232141e-32] [ 2.86591286e-09 5.98563612e-63 6.90261287e-47] [-2.86591286e-09 1.92555287e-49 1.72232141e-32] [ 2.86591286e-09 -9.62776435e-50 -8.61160707e-33] [-2.86591286e-09 1.92555287e-49 1.72232141e-32] [ 2.86591286e-09 -9.62776435e-50 -8.61160707e-33] [-2.86591286e-09 1.92555287e-49 1.72232141e-32]] stress = [ 4.62046857e-10 3.92363878e-10 -2.28898257e-11 6.64131527e-26 -9.73989225e-35 3.03149491e-51] energy per atom = -4.266089549794636 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_hP1_191_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.