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: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 16:59:35 -2.348755 26.607849 BFGS: 1 16:59:35 -5.939816 25.699003 BFGS: 2 16:59:35 -9.700444 24.819760 BFGS: 3 16:59:35 -13.544982 23.955184 BFGS: 4 16:59:35 -17.341844 23.085796 BFGS: 5 16:59:35 -20.939428 22.189174 BFGS: 6 16:59:36 -24.225590 21.249578 BFGS: 7 16:59:36 -27.163140 20.266015 BFGS: 8 16:59:36 -29.772664 19.249662 BFGS: 9 16:59:36 -32.097640 18.215985 BFGS: 10 16:59:36 -34.182226 17.179275 BFGS: 11 16:59:36 -36.063372 16.150854 BFGS: 12 16:59:36 -37.769950 15.139139 BFGS: 13 16:59:36 -39.324135 14.150210 BFGS: 14 16:59:36 -40.743084 13.188398 BFGS: 15 16:59:36 -42.040354 12.256755 BFGS: 16 16:59:36 -43.226936 11.357405 BFGS: 17 16:59:36 -44.311978 10.491785 BFGS: 18 16:59:36 -45.303283 9.660820 BFGS: 19 16:59:36 -46.207641 8.865039 BFGS: 20 16:59:36 -47.031061 8.104662 BFGS: 21 16:59:36 -47.778932 7.379659 BFGS: 22 16:59:36 -48.456139 6.689792 BFGS: 23 16:59:36 -49.067147 6.034653 BFGS: 24 16:59:36 -49.616064 5.413681 BFGS: 25 16:59:36 -50.106691 4.826187 BFGS: 26 16:59:37 -50.542561 4.271360 BFGS: 27 16:59:37 -50.926965 3.764515 BFGS: 28 16:59:37 -51.262984 3.293402 BFGS: 29 16:59:37 -51.553499 2.844029 BFGS: 30 16:59:37 -51.801212 2.415764 BFGS: 31 16:59:37 -52.008656 2.007942 BFGS: 32 16:59:37 -52.178209 1.619876 BFGS: 33 16:59:37 -52.312100 1.250880 BFGS: 34 16:59:37 -52.412431 0.900302 BFGS: 35 16:59:37 -52.481205 0.567621 BFGS: 36 16:59:37 -52.520397 0.275542 BFGS: 37 16:59:37 -52.532234 0.181615 BFGS: 38 16:59:37 -52.532762 0.179855 BFGS: 39 16:59:37 -52.535827 0.147262 BFGS: 40 16:59:37 -52.538850 0.106070 BFGS: 41 16:59:37 -52.541642 0.072805 BFGS: 42 16:59:37 -52.542656 0.055554 BFGS: 43 16:59:37 -52.543006 0.040506 BFGS: 44 16:59:37 -52.543196 0.038704 BFGS: 45 16:59:37 -52.543309 0.025838 BFGS: 46 16:59:37 -52.543344 0.015520 BFGS: 47 16:59:37 -52.543360 0.020177 BFGS: 48 16:59:38 -52.543386 0.024471 BFGS: 49 16:59:38 -52.543439 0.027982 BFGS: 50 16:59:38 -52.543527 0.026234 BFGS: 51 16:59:38 -52.543610 0.015653 BFGS: 52 16:59:38 -52.543645 0.004193 BFGS: 53 16:59:38 -52.543649 0.000623 BFGS: 54 16:59:38 -52.543650 0.000068 BFGS: 55 16:59:38 -52.543650 0.000028 BFGS: 56 16:59:38 -52.543650 0.000011 BFGS: 57 16:59:38 -52.543650 0.000001 BFGS: 58 16:59:39 -52.543650 0.000000 BFGS: 59 16:59:39 -52.543650 0.000000 Minimization converged after 59 steps. Maximum force component: 2.721123628507405e-09 eV/Angstrom Maximum stress component: 1.1593249355641465e-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 = [[2.16581641e-36 2.97198474e-01 3.22348158e-34] [0.00000000e+00 7.02801526e-01 3.79233127e-34] [7.40701885e-37 7.97198474e-01 5.00000000e-01] [0.00000000e+00 2.02801526e-01 5.00000000e-01] [5.00000000e-01 2.97198474e-01 5.00000000e-01] [5.00000000e-01 7.02801526e-01 5.00000000e-01] [5.00000000e-01 7.97198474e-01 2.27539876e-34] [5.00000000e-01 2.02801526e-01 2.27539876e-34] [2.08920624e-01 1.00000000e+00 0.00000000e+00] [7.91079376e-01 1.00000000e+00 0.00000000e+00] [2.08920624e-01 5.00000000e-01 5.00000000e-01] [7.91079376e-01 5.00000000e-01 5.00000000e-01] [7.08920624e-01 1.00000000e+00 5.00000000e-01] [2.91079376e-01 1.00000000e+00 5.00000000e-01] [7.08920624e-01 5.00000000e-01 7.58466254e-35] [2.91079376e-01 5.00000000e-01 7.58466254e-35]] cellpar = Cell([[5.869007896261278, -1.3267844488538296e-54, -9.444891149395794e-37], [7.283353128886894e-55, 10.380910455672627, 2.476091105099874e-18], [-7.362359399020322e-37, 1.2346732825555635e-18, 5.078485518588078]]) forces = [[ 1.80852769e-32 -8.95662632e-10 -2.13636587e-28] [-9.04263844e-33 8.95662632e-10 2.13636587e-28] [-6.28406079e-65 -8.95662632e-10 -2.13636587e-28] [ 6.28406079e-65 8.95662632e-10 2.13636587e-28] [ 3.61705538e-32 -8.95662632e-10 -2.13636587e-28] [ 6.28406079e-65 8.95662632e-10 2.13636587e-28] [-9.04263844e-33 -8.95662632e-10 -2.13636587e-28] [ 6.28406079e-65 8.95662632e-10 2.13636587e-28] [-2.72112363e-09 1.99929063e-33 1.56492917e-32] [ 2.72112363e-09 7.60926159e-51 3.12985835e-32] [-2.72112363e-09 -1.90231540e-50 -7.82464587e-32] [ 2.72112363e-09 -7.60926159e-51 -3.12985835e-32] [-2.72112363e-09 4.99822657e-34 3.12985835e-32] [ 2.72112363e-09 7.60926159e-51 3.12985835e-32] [-2.72112363e-09 -7.60926159e-51 -3.12985835e-32] [ 2.72112363e-09 -1.14138924e-50 -4.69478752e-32]] stress = [ 9.42455315e-011 1.15932494e-010 -6.98195430e-011 6.19577440e-103 2.12324429e-047 1.88349892e-065] energy per atom = -3.283978106131843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0