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 15:58:40 -43.813795 17.645868 BFGS: 1 15:58:40 -46.023080 16.577231 BFGS: 2 15:58:40 -48.142316 15.521537 BFGS: 3 15:58:40 -50.161596 14.475290 BFGS: 4 15:58:40 -52.070434 13.436690 BFGS: 5 15:58:40 -53.858049 12.405732 BFGS: 6 15:58:40 -55.514112 11.384336 BFGS: 7 15:58:40 -57.029888 10.376386 BFGS: 8 15:58:40 -58.399555 9.387558 BFGS: 9 15:58:40 -59.621344 8.424882 BFGS: 10 15:58:40 -60.698111 7.496063 BFGS: 11 15:58:40 -61.629343 6.616466 BFGS: 12 15:58:40 -62.426885 5.794102 BFGS: 13 15:58:40 -63.107445 5.055826 BFGS: 14 15:58:40 -63.688512 4.387168 BFGS: 15 15:58:40 -64.186919 3.766601 BFGS: 16 15:58:40 -64.617993 3.189905 BFGS: 17 15:58:40 -64.995109 2.652075 BFGS: 18 15:58:40 -65.329416 2.147366 BFGS: 19 15:58:40 -65.629536 1.698976 BFGS: 20 15:58:40 -65.901147 1.513570 BFGS: 21 15:58:40 -66.146642 1.331916 BFGS: 22 15:58:40 -66.352364 1.155177 BFGS: 23 15:58:40 -66.519275 0.984436 BFGS: 24 15:58:40 -66.652921 0.824874 BFGS: 25 15:58:40 -66.760593 0.683210 BFGS: 26 15:58:40 -66.850814 0.906435 BFGS: 27 15:58:40 -66.931791 1.109659 BFGS: 28 15:58:40 -67.009972 1.267596 BFGS: 29 15:58:40 -67.089408 1.383822 BFGS: 30 15:58:40 -67.172015 1.463107 BFGS: 31 15:58:40 -67.258241 1.510176 BFGS: 32 15:58:40 -67.347680 1.528988 BFGS: 33 15:58:40 -67.439461 1.522467 BFGS: 34 15:58:40 -67.532455 1.492466 BFGS: 35 15:58:40 -67.625371 1.439814 BFGS: 36 15:58:40 -67.716780 1.364375 BFGS: 37 15:58:40 -67.805084 1.265108 BFGS: 38 15:58:40 -67.888445 1.140144 BFGS: 39 15:58:40 -67.964682 0.986868 BFGS: 40 15:58:40 -68.031173 0.802019 BFGS: 41 15:58:40 -68.084815 0.581804 BFGS: 42 15:58:40 -68.122244 0.321924 BFGS: 43 15:58:40 -68.141199 0.392565 BFGS: 44 15:58:40 -68.147462 0.418399 BFGS: 45 15:58:40 -68.174996 0.487497 BFGS: 46 15:58:40 -68.197622 0.459117 BFGS: 47 15:58:40 -68.216835 0.367457 BFGS: 48 15:58:40 -68.231872 0.252119 BFGS: 49 15:58:40 -68.242964 0.141277 BFGS: 50 15:58:40 -68.250488 0.113473 BFGS: 51 15:58:40 -68.254396 0.091444 BFGS: 52 15:58:40 -68.255876 0.077606 BFGS: 53 15:58:40 -68.257148 0.028416 BFGS: 54 15:58:40 -68.257363 0.006456 BFGS: 55 15:58:40 -68.257390 0.007115 BFGS: 56 15:58:40 -68.257391 0.005912 BFGS: 57 15:58:40 -68.257393 0.005279 BFGS: 58 15:58:40 -68.257396 0.006834 BFGS: 59 15:58:40 -68.257403 0.008362 BFGS: 60 15:58:40 -68.257415 0.008522 BFGS: 61 15:58:40 -68.257427 0.005665 BFGS: 62 15:58:40 -68.257432 0.002125 BFGS: 63 15:58:40 -68.257433 0.000380 BFGS: 64 15:58:40 -68.257433 0.000017 BFGS: 65 15:58:40 -68.257433 0.000002 BFGS: 66 15:58:40 -68.257433 0.000000 BFGS: 67 15:58:40 -68.257433 0.000000 BFGS: 68 15:58:40 -68.257433 0.000000 Minimization converged after 68 steps. Maximum force component: 3.2363597843613723e-09 eV/Angstrom Maximum stress component: 4.6204777182881074e-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 = [[2.07641413e-36 2.50000000e-01 1.76423614e-32] [1.29304379e-37 7.50000000e-01 1.32317710e-32] [1.85947572e-36 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 1.32317710e-32] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 1.00000000e+00 1.18582582e-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, -1.9493920667185205e-53, 1.4351748889426988e-38], [-1.829690439004807e-52, 9.804223662001352, -2.727963048778072e-16], [8.552019654027205e-37, -1.2573139507501497e-16, 5.589252542576952]]) forces = [[-6.03978118e-62 3.23635978e-09 -9.00496583e-26] [ 6.03978118e-62 -3.23635978e-09 9.00496583e-26] [-6.03978118e-62 3.23635978e-09 -9.00496583e-26] [ 6.03978118e-62 -3.23635978e-09 9.00496583e-26] [-6.03978118e-62 3.23635978e-09 -9.00496583e-26] [ 6.03978118e-62 -3.23635978e-09 9.00496583e-26] [-6.03978118e-62 3.23635978e-09 -9.00496583e-26] [ 6.03978118e-62 -3.23635978e-09 9.00496583e-26] [ 2.86591007e-09 1.51057983e-32 6.84601546e-48] [-2.86591007e-09 -7.55289917e-33 -7.05617009e-48] [ 2.86591007e-09 -9.86981857e-63 7.26632472e-48] [-2.86591007e-09 9.86981857e-63 -7.26632472e-48] [ 2.86591007e-09 -9.86981857e-63 7.26632472e-48] [-2.86591007e-09 9.86981857e-63 -7.26632472e-48] [ 2.86591007e-09 -9.86981857e-63 7.26632472e-48] [-2.86591007e-09 9.86981857e-63 -7.26632472e-48]] stress = [ 4.62047772e-10 3.92364801e-10 -2.28888092e-11 -2.82752541e-25 3.89595690e-34 -2.50648411e-50] energy per atom = -4.266089549794632 =============================================== 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.