element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:14:28 -103.400659 1.193000 BFGS: 1 16:14:28 -103.552282 1.080990 BFGS: 2 16:14:28 -103.947022 0.903601 BFGS: 3 16:14:28 -104.305720 0.893737 BFGS: 4 16:14:28 -104.665064 0.976014 BFGS: 5 16:14:28 -105.041450 1.071445 BFGS: 6 16:14:28 -105.429760 1.101390 BFGS: 7 16:14:28 -105.796134 0.983357 BFGS: 8 16:14:28 -106.087352 0.645583 BFGS: 9 16:14:28 -106.239279 0.461938 BFGS: 10 16:14:29 -106.274377 0.365015 BFGS: 11 16:14:29 -106.320081 0.105682 BFGS: 12 16:14:29 -106.323741 0.031403 BFGS: 13 16:14:29 -106.324034 0.030316 BFGS: 14 16:14:29 -106.324668 0.035879 BFGS: 15 16:14:29 -106.325148 0.036973 BFGS: 16 16:14:29 -106.325758 0.040175 BFGS: 17 16:14:29 -106.326481 0.040586 BFGS: 18 16:14:29 -106.327402 0.032150 BFGS: 19 16:14:29 -106.328048 0.031468 BFGS: 20 16:14:29 -106.328258 0.036756 BFGS: 21 16:14:29 -106.328307 0.039170 BFGS: 22 16:14:29 -106.328350 0.040374 BFGS: 23 16:14:29 -106.328466 0.041427 BFGS: 24 16:14:29 -106.328719 0.040201 BFGS: 25 16:14:29 -106.329223 0.037144 BFGS: 26 16:14:30 -106.329870 0.038615 BFGS: 27 16:14:30 -106.330319 0.035069 BFGS: 28 16:14:30 -106.330485 0.031130 BFGS: 29 16:14:30 -106.330536 0.028437 BFGS: 30 16:14:30 -106.330611 0.025399 BFGS: 31 16:14:30 -106.330807 0.019468 BFGS: 32 16:14:30 -106.331207 0.029448 BFGS: 33 16:14:30 -106.331837 0.033498 BFGS: 34 16:14:30 -106.332361 0.022746 BFGS: 35 16:14:30 -106.332556 0.007151 BFGS: 36 16:14:30 -106.332581 0.000658 BFGS: 37 16:14:30 -106.332581 0.000044 BFGS: 38 16:14:30 -106.332581 0.000007 BFGS: 39 16:14:30 -106.332581 0.000000 BFGS: 40 16:14:30 -106.332581 0.000000 BFGS: 41 16:14:30 -106.332581 0.000000 BFGS: 42 16:14:30 -106.332581 0.000000 Minimization converged after 42 steps. Maximum force component: 2.4013569952095414e-09 eV/Angstrom Maximum stress component: 6.800972827073994e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.21329307] [0.66666667 0.33333333 0.54662641] [0.33333333 0.66666667 0.87995974] [1. 1. 0.78670693] [0.66666667 0.33333333 0.12004026] [0.33333333 0.66666667 0.45337359] [0.73508377 0.76824056 0.27054566] [0.23175944 0.96684322 0.27054566] [0.03315678 0.26491623 0.27054566] [0.40175044 0.10157389 0.60387899] [0.89842611 0.30017655 0.60387899] [0.69982345 0.59824956 0.60387899] [0.06841711 0.43490722 0.93721233] [0.56509278 0.63350989 0.93721233] [0.36649011 0.93158289 0.93721233] [0.26491623 0.23175944 0.72945434] [0.76824056 0.03315678 0.72945434] [0.96684322 0.73508377 0.72945434] [0.93158289 0.56509278 0.06278767] [0.43490722 0.36649011 0.06278767] [0.63350989 0.06841711 0.06278767] [0.59824956 0.89842611 0.39612101] [0.10157389 0.69982345 0.39612101] [0.30017655 0.40175044 0.39612101]] cellpar = Cell([[9.485640555979735, 4.718741481821948e-13, -3.2170283411848375e-17], [-4.74282027799028, 8.214805692646163, -9.687698197107502e-17], [-1.934263056547157e-17, 4.658622195902617e-15, 5.543288730756158]]) forces = [[ 4.13543423e-27 -9.95996498e-25 -1.18513445e-09] [ 4.13403119e-27 -9.95995508e-25 -1.18513445e-09] [ 4.13455083e-27 -9.95996048e-25 -1.18513445e-09] [-4.13486262e-27 9.95995508e-25 1.18513445e-09] [-4.13496655e-27 9.95995688e-25 1.18513445e-09] [-4.13533030e-27 9.95995958e-25 1.18513445e-09] [-2.24795205e-09 -9.09146821e-10 8.07036607e-11] [ 1.91132027e-09 -1.49221017e-09 8.07036607e-11] [ 3.36631784e-10 2.40135700e-09 8.07036607e-11] [-2.24795205e-09 -9.09146821e-10 8.07036607e-11] [ 1.91132027e-09 -1.49221017e-09 8.07036607e-11] [ 3.36631784e-10 2.40135700e-09 8.07036607e-11] [-2.24795205e-09 -9.09146821e-10 8.07036607e-11] [ 1.91132027e-09 -1.49221017e-09 8.07036607e-11] [ 3.36631784e-10 2.40135700e-09 8.07036607e-11] [ 2.24795205e-09 9.09146821e-10 -8.07036607e-11] [-1.91132027e-09 1.49221017e-09 -8.07036607e-11] [-3.36631784e-10 -2.40135700e-09 -8.07036607e-11] [ 2.24795205e-09 9.09146821e-10 -8.07036607e-11] [-1.91132027e-09 1.49221017e-09 -8.07036607e-11] [-3.36631784e-10 -2.40135700e-09 -8.07036607e-11] [ 2.24795205e-09 9.09146821e-10 -8.07036607e-11] [-1.91132027e-09 1.49221017e-09 -8.07036607e-11] [-3.36631784e-10 -2.40135700e-09 -8.07036607e-11]] stress = [2.01546299e-11 2.01546299e-11 6.80097283e-11 1.55825765e-26 1.12425084e-26 9.50465961e-27] energy per atom = -4.43052421334136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0