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: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== 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 16:00:44 -62.383527 0.591111 BFGS: 1 16:00:44 -62.401355 0.561989 BFGS: 2 16:00:44 -62.461413 0.405119 BFGS: 3 16:00:44 -62.478476 0.335308 BFGS: 4 16:00:44 -61.634959 0.530336 BFGS: 5 16:00:44 -61.699954 0.480425 BFGS: 6 16:00:44 -61.760130 0.448295 BFGS: 7 16:00:44 -61.817813 0.427853 BFGS: 8 16:00:44 -61.873726 0.414531 BFGS: 9 16:00:44 -61.927792 0.405152 BFGS: 10 16:00:44 -61.979541 0.411914 BFGS: 11 16:00:44 -62.028323 0.437396 BFGS: 12 16:00:44 -62.073437 0.445762 BFGS: 13 16:00:44 -62.114228 0.435484 BFGS: 14 16:00:44 -62.150203 0.404313 BFGS: 15 16:00:44 -62.181225 0.348502 BFGS: 16 16:00:44 -62.207920 0.319980 BFGS: 17 16:00:44 -62.232695 0.291736 BFGS: 18 16:00:44 -62.254682 0.276742 BFGS: 19 16:00:44 -62.278517 0.250673 BFGS: 20 16:00:44 -62.978386 0.260204 BFGS: 21 16:00:44 -62.963228 0.296589 BFGS: 22 16:00:44 -62.996175 0.189662 BFGS: 23 16:00:44 -62.997166 0.186779 BFGS: 24 16:00:44 -63.003392 0.133279 BFGS: 25 16:00:44 -63.006806 0.076026 BFGS: 26 16:00:44 -63.009032 0.036663 BFGS: 27 16:00:44 -63.009162 0.029832 BFGS: 28 16:00:44 -63.009186 0.026137 BFGS: 29 16:00:44 -63.009222 0.024526 BFGS: 30 16:00:44 -63.009261 0.026854 BFGS: 31 16:00:44 -63.009394 0.029993 BFGS: 32 16:00:44 -63.009594 0.028207 BFGS: 33 16:00:44 -63.009827 0.017815 BFGS: 34 16:00:44 -63.009937 0.007892 BFGS: 35 16:00:44 -63.009956 0.002546 BFGS: 36 16:00:44 -63.009957 0.002060 BFGS: 37 16:00:44 -63.009957 0.002006 BFGS: 38 16:00:44 -63.009957 0.001908 BFGS: 39 16:00:44 -63.009957 0.001892 BFGS: 40 16:00:44 -63.009957 0.001721 BFGS: 41 16:00:44 -63.009957 0.001496 BFGS: 42 16:00:44 -63.009958 0.001150 BFGS: 43 16:00:44 -63.009958 0.000680 BFGS: 44 16:00:44 -63.009959 0.000497 BFGS: 45 16:00:44 -63.009959 0.000247 BFGS: 46 16:00:44 -63.009959 0.000066 BFGS: 47 16:00:44 -63.009959 0.000006 BFGS: 48 16:00:44 -63.009959 0.000000 BFGS: 49 16:00:44 -63.009959 0.000000 Minimization converged after 49 steps. Maximum force component: 1.5177602603541622e-09 eV/Angstrom Maximum stress component: 6.13178038599893e-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 = [[3.67668431e-37 2.60191546e-01 9.23518390e-34] [1.34538553e-38 7.39808454e-01 9.85086283e-33] [3.26365990e-37 7.60191546e-01 5.00000000e-01] [4.69436003e-53 2.39808454e-01 5.00000000e-01] [5.00000000e-01 2.60191546e-01 5.00000000e-01] [5.00000000e-01 7.39808454e-01 5.00000000e-01] [5.00000000e-01 7.60191546e-01 6.15678927e-33] [5.00000000e-01 2.39808454e-01 0.00000000e+00] [2.39236974e-01 1.00000000e+00 0.00000000e+00] [7.60763026e-01 1.00000000e+00 0.00000000e+00] [2.39236974e-01 5.00000000e-01 5.00000000e-01] [7.60763026e-01 5.00000000e-01 5.00000000e-01] [7.39236974e-01 1.00000000e+00 5.00000000e-01] [2.60763026e-01 1.00000000e+00 5.00000000e-01] [7.39236974e-01 5.00000000e-01 0.00000000e+00] [2.60763026e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.272099323172264, -1.931885471439602e-56, 3.461134609929028e-39], [1.284512026631045e-53, 8.802838847200341, -3.884005421579133e-17], [-1.0021675509039802e-36, -2.1498972193668915e-17, 5.005024171822187]]) forces = [[ 1.57998852e-63 1.08277572e-09 -4.77744376e-27] [-1.57998852e-63 -1.08277572e-09 4.77744376e-27] [ 1.57998852e-63 1.08277572e-09 -4.77744376e-27] [-1.57998852e-63 -1.08277572e-09 4.77744376e-27] [ 1.57998852e-63 1.08277572e-09 -4.77744376e-27] [-1.57998852e-63 -1.08277572e-09 4.77744376e-27] [ 1.57998852e-63 1.08277572e-09 -4.77744376e-27] [-1.57998852e-63 -1.08277572e-09 4.77744376e-27] [-1.51776026e-09 5.56161562e-66 -9.96410015e-49] [ 1.51776026e-09 -5.56161562e-66 9.96410015e-49] [-1.51776026e-09 5.56161562e-66 -9.96410015e-49] [ 1.51776026e-09 -5.56161562e-66 9.96410015e-49] [-1.51776026e-09 5.56161562e-66 -9.96410015e-49] [ 1.51776026e-09 -5.56161562e-66 9.96410015e-49] [-1.51776026e-09 5.56161562e-66 -9.96410015e-49] [ 1.51776026e-09 -5.56161562e-66 9.96410015e-49]] stress = [ 2.38635467e-10 -6.13178039e-10 5.34370866e-10 2.13008112e-89 -1.45975751e-35 -2.84269922e-63] energy per atom = -3.938122463053657 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0