element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:30:50 -325.815837 3.116787 BFGS: 1 16:30:50 -328.996162 0.457259 BFGS: 2 16:30:50 -329.117563 0.407037 BFGS: 3 16:30:50 -329.338106 0.370310 BFGS: 4 16:30:50 -329.375336 0.359560 BFGS: 5 16:30:50 -329.415766 0.343621 BFGS: 6 16:30:50 -329.431415 0.336533 BFGS: 7 16:30:51 -329.475113 0.311639 BFGS: 8 16:30:51 -329.516590 0.283339 BFGS: 9 16:30:51 -329.556431 0.253545 BFGS: 10 16:30:51 -329.590930 0.222807 BFGS: 11 16:30:51 -329.615789 0.191764 BFGS: 12 16:30:51 -329.629677 0.166885 BFGS: 13 16:30:51 -329.641005 0.151678 BFGS: 14 16:30:51 -329.665055 0.125465 BFGS: 15 16:30:51 -329.689978 0.200775 BFGS: 16 16:30:51 -329.714971 0.242346 BFGS: 17 16:30:51 -329.738445 0.248934 BFGS: 18 16:30:51 -329.758571 0.220875 BFGS: 19 16:30:52 -329.773183 0.154589 BFGS: 20 16:30:52 -329.778919 0.056460 BFGS: 21 16:30:52 -329.779503 0.024557 BFGS: 22 16:30:52 -329.779719 0.002138 BFGS: 23 16:30:52 -329.779723 0.000911 BFGS: 24 16:30:53 -329.779724 0.000225 BFGS: 25 16:30:53 -329.779724 0.000185 BFGS: 26 16:30:53 -329.779724 0.000090 BFGS: 27 16:30:53 -329.779724 0.000025 BFGS: 28 16:30:54 -329.779724 0.000002 BFGS: 29 16:30:54 -329.779724 0.000000 BFGS: 30 16:30:54 -329.779724 0.000000 BFGS: 31 16:30:54 -329.779724 0.000000 BFGS: 32 16:30:54 -329.779724 0.000000 Minimization converged after 32 steps. Maximum force component: 3.003834523710818e-09 eV/Angstrom Maximum stress component: 1.0352330004582299e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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. ] [0.5 0.5 0.5 ] [0.10691081 0.10691081 0.10691081] [0.89308919 0.89308919 0.10691081] [0.89308919 0.10691081 0.89308919] [0.10691081 0.89308919 0.89308919] [0.60691081 0.60691081 0.60691081] [0.39308919 0.39308919 0.60691081] [0.39308919 0.60691081 0.39308919] [0.60691081 0.39308919 0.39308919] [0.06796183 0.06796183 0.28793601] [0.93203817 0.93203817 0.28793601] [0.93203817 0.06796183 0.71206399] [0.06796183 0.93203817 0.71206399] [0.28793601 0.06796183 0.06796183] [0.28793601 0.93203817 0.93203817] [0.71206399 0.93203817 0.06796183] [0.71206399 0.06796183 0.93203817] [0.06796183 0.28793601 0.06796183] [0.93203817 0.28793601 0.93203817] [0.06796183 0.71206399 0.93203817] [0.93203817 0.71206399 0.06796183] [0.56796183 0.56796183 0.78793601] [0.43203817 0.43203817 0.78793601] [0.43203817 0.56796183 0.21206399] [0.56796183 0.43203817 0.21206399] [0.78793601 0.56796183 0.56796183] [0.78793601 0.43203817 0.43203817] [0.21206399 0.43203817 0.56796183] [0.21206399 0.56796183 0.43203817] [0.56796183 0.78793601 0.56796183] [0.43203817 0.78793601 0.43203817] [0.56796183 0.21206399 0.43203817] [0.43203817 0.21206399 0.56796183] [0.52191718 0.86521921 0.73563 ] [0.47808282 0.13478079 0.73563 ] [0.47808282 0.86521921 0.26437 ] [0.52191718 0.13478079 0.26437 ] [0.73563 0.52191718 0.86521921] [0.73563 0.47808282 0.13478079] [0.26437 0.47808282 0.86521921] [0.26437 0.52191718 0.13478079] [0.86521921 0.73563 0.52191718] [0.13478079 0.73563 0.47808282] [0.86521921 0.26437 0.47808282] [0.13478079 0.26437 0.52191718] [0.86521921 0.52191718 0.73563 ] [0.13478079 0.47808282 0.73563 ] [0.86521921 0.47808282 0.26437 ] [0.13478079 0.52191718 0.26437 ] [0.52191718 0.73563 0.86521921] [0.47808282 0.73563 0.13478079] [0.47808282 0.26437 0.86521921] [0.52191718 0.26437 0.13478079] [0.73563 0.86521921 0.52191718] [0.73563 0.13478079 0.47808282] [0.26437 0.86521921 0.47808282] [0.26437 0.13478079 0.52191718] [0.02191718 0.36521921 0.23563 ] [0.97808282 0.63478079 0.23563 ] [0.97808282 0.36521921 0.76437 ] [0.02191718 0.63478079 0.76437 ] [0.23563 0.02191718 0.36521921] [0.23563 0.97808282 0.63478079] [0.76437 0.97808282 0.36521921] [0.76437 0.02191718 0.63478079] [0.36521921 0.23563 0.02191718] [0.63478079 0.23563 0.97808282] [0.36521921 0.76437 0.97808282] [0.63478079 0.76437 0.02191718] [0.36521921 0.02191718 0.23563 ] [0.63478079 0.97808282 0.23563 ] [0.36521921 0.97808282 0.76437 ] [0.63478079 0.02191718 0.76437 ] [0.02191718 0.23563 0.36521921] [0.97808282 0.23563 0.63478079] [0.97808282 0.76437 0.36521921] [0.02191718 0.76437 0.63478079] [0.23563 0.36521921 0.02191718] [0.23563 0.63478079 0.97808282] [0.76437 0.36521921 0.97808282] [0.76437 0.63478079 0.02191718]] cellpar = Cell([[12.596727889714668, -6.218750249054134e-32, 2.0212686396491784e-33], [4.3307941414813055e-33, 12.596727889714668, -7.810061407294916e-20], [-4.8948747166408385e-33, -7.810061407272383e-20, 12.596727889714668]]) forces = [[-1.03511106e-31 -1.03511106e-31 -1.03511106e-31] [-7.76333294e-32 -7.76333294e-32 -7.76333294e-32] [-1.24761204e-09 -1.24761204e-09 -1.24761204e-09] [ 1.24761204e-09 1.24761204e-09 -1.24761204e-09] [ 1.24761204e-09 -1.24761204e-09 1.24761204e-09] [-1.24761204e-09 1.24761204e-09 1.24761204e-09] [-1.24761204e-09 -1.24761204e-09 -1.24761204e-09] [ 1.24761204e-09 1.24761204e-09 -1.24761204e-09] [ 1.24761204e-09 -1.24761204e-09 1.24761204e-09] [-1.24761204e-09 1.24761204e-09 1.24761204e-09] [-7.62371257e-10 -7.62371257e-10 -4.90401073e-10] [ 7.62371257e-10 7.62371257e-10 -4.90401073e-10] [ 7.62371257e-10 -7.62371257e-10 4.90401073e-10] [-7.62371257e-10 7.62371257e-10 4.90401073e-10] [-4.90401073e-10 -7.62371257e-10 -7.62371257e-10] [-4.90401073e-10 7.62371257e-10 7.62371257e-10] [ 4.90401073e-10 7.62371257e-10 -7.62371257e-10] [ 4.90401073e-10 -7.62371257e-10 7.62371257e-10] [-7.62371257e-10 -4.90401073e-10 -7.62371257e-10] [ 7.62371257e-10 -4.90401073e-10 7.62371257e-10] [-7.62371257e-10 4.90401073e-10 7.62371257e-10] [ 7.62371257e-10 4.90401073e-10 -7.62371257e-10] [-7.62371257e-10 -7.62371257e-10 -4.90401073e-10] [ 7.62371257e-10 7.62371257e-10 -4.90401073e-10] [ 7.62371257e-10 -7.62371257e-10 4.90401073e-10] [-7.62371257e-10 7.62371257e-10 4.90401073e-10] [-4.90401073e-10 -7.62371257e-10 -7.62371257e-10] [-4.90401073e-10 7.62371257e-10 7.62371257e-10] [ 4.90401073e-10 7.62371257e-10 -7.62371257e-10] [ 4.90401073e-10 -7.62371257e-10 7.62371257e-10] [-7.62371257e-10 -4.90401073e-10 -7.62371257e-10] [ 7.62371257e-10 -4.90401073e-10 7.62371257e-10] [-7.62371257e-10 4.90401073e-10 7.62371257e-10] [ 7.62371257e-10 4.90401073e-10 -7.62371257e-10] [ 1.28227126e-09 -3.00383452e-09 1.23048454e-09] [-1.28227126e-09 3.00383452e-09 1.23048454e-09] [-1.28227126e-09 -3.00383452e-09 -1.23048454e-09] [ 1.28227126e-09 3.00383452e-09 -1.23048454e-09] [ 1.23048454e-09 1.28227126e-09 -3.00383452e-09] [ 1.23048454e-09 -1.28227126e-09 3.00383452e-09] [-1.23048454e-09 -1.28227126e-09 -3.00383452e-09] [-1.23048454e-09 1.28227126e-09 3.00383452e-09] [-3.00383452e-09 1.23048454e-09 1.28227126e-09] [ 3.00383452e-09 1.23048454e-09 -1.28227126e-09] [-3.00383452e-09 -1.23048454e-09 -1.28227126e-09] [ 3.00383452e-09 -1.23048454e-09 1.28227126e-09] [-3.00383452e-09 1.28227126e-09 1.23048454e-09] [ 3.00383452e-09 -1.28227126e-09 1.23048454e-09] [-3.00383452e-09 -1.28227126e-09 -1.23048454e-09] [ 3.00383452e-09 1.28227126e-09 -1.23048454e-09] [ 1.28227126e-09 1.23048454e-09 -3.00383452e-09] [-1.28227126e-09 1.23048454e-09 3.00383452e-09] [-1.28227126e-09 -1.23048454e-09 -3.00383452e-09] [ 1.28227126e-09 -1.23048454e-09 3.00383452e-09] [ 1.23048454e-09 -3.00383452e-09 1.28227126e-09] [ 1.23048454e-09 3.00383452e-09 -1.28227126e-09] [-1.23048454e-09 -3.00383452e-09 -1.28227126e-09] [-1.23048454e-09 3.00383452e-09 1.28227126e-09] [ 1.28227126e-09 -3.00383452e-09 1.23048454e-09] [-1.28227126e-09 3.00383452e-09 1.23048454e-09] [-1.28227126e-09 -3.00383452e-09 -1.23048454e-09] [ 1.28227126e-09 3.00383452e-09 -1.23048454e-09] [ 1.23048454e-09 1.28227126e-09 -3.00383452e-09] [ 1.23048454e-09 -1.28227126e-09 3.00383452e-09] [-1.23048454e-09 -1.28227126e-09 -3.00383452e-09] [-1.23048454e-09 1.28227126e-09 3.00383452e-09] [-3.00383452e-09 1.23048454e-09 1.28227126e-09] [ 3.00383452e-09 1.23048454e-09 -1.28227126e-09] [-3.00383452e-09 -1.23048454e-09 -1.28227126e-09] [ 3.00383452e-09 -1.23048454e-09 1.28227126e-09] [-3.00383452e-09 1.28227126e-09 1.23048454e-09] [ 3.00383452e-09 -1.28227126e-09 1.23048454e-09] [-3.00383452e-09 -1.28227126e-09 -1.23048454e-09] [ 3.00383452e-09 1.28227126e-09 -1.23048454e-09] [ 1.28227126e-09 1.23048454e-09 -3.00383452e-09] [-1.28227126e-09 1.23048454e-09 3.00383452e-09] [-1.28227126e-09 -1.23048454e-09 -3.00383452e-09] [ 1.28227126e-09 -1.23048454e-09 3.00383452e-09] [ 1.23048454e-09 -3.00383452e-09 1.28227126e-09] [ 1.23048454e-09 3.00383452e-09 -1.28227126e-09] [-1.23048454e-09 -3.00383452e-09 -1.28227126e-09] [-1.23048454e-09 3.00383452e-09 1.28227126e-09]] stress = [ 1.03523300e-11 1.03523300e-11 1.03523300e-11 -3.17502618e-29 -1.32505994e-60 -5.85922797e-61] energy per atom = -4.0217039485457935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0