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_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 16:31:03 -347.875486 3.327812 BFGS: 1 16:31:03 -351.258575 0.509191 BFGS: 2 16:31:03 -351.410056 0.429235 BFGS: 3 16:31:03 -351.611150 0.418975 BFGS: 4 16:31:03 -351.669770 0.398637 BFGS: 5 16:31:04 -351.713016 0.371534 BFGS: 6 16:31:04 -351.732563 0.357266 BFGS: 7 16:31:04 -351.767582 0.331930 BFGS: 8 16:31:04 -351.812666 0.299287 BFGS: 9 16:31:04 -351.855828 0.268762 BFGS: 10 16:31:04 -351.895296 0.239384 BFGS: 11 16:31:04 -351.926534 0.210887 BFGS: 12 16:31:04 -351.946932 0.183330 BFGS: 13 16:31:04 -351.958435 0.168078 BFGS: 14 16:31:04 -351.980780 0.142716 BFGS: 15 16:31:04 -352.006324 0.146420 BFGS: 16 16:31:04 -352.033757 0.186938 BFGS: 17 16:31:04 -352.060462 0.199648 BFGS: 18 16:31:04 -352.083628 0.183543 BFGS: 19 16:31:04 -352.100362 0.135421 BFGS: 20 16:31:04 -352.107012 0.054105 BFGS: 21 16:31:04 -352.107538 0.026751 BFGS: 22 16:31:04 -352.107747 0.002264 BFGS: 23 16:31:04 -352.107751 0.001026 BFGS: 24 16:31:04 -352.107752 0.000155 BFGS: 25 16:31:04 -352.107752 0.000102 BFGS: 26 16:31:04 -352.107752 0.000050 BFGS: 27 16:31:04 -352.107752 0.000015 BFGS: 28 16:31:04 -352.107752 0.000001 BFGS: 29 16:31:04 -352.107752 0.000000 BFGS: 30 16:31:05 -352.107752 0.000000 BFGS: 31 16:31:05 -352.107752 0.000000 BFGS: 32 16:31:05 -352.107752 0.000000 Minimization converged after 32 steps. Maximum force component: 3.859539685531952e-09 eV/Angstrom Maximum stress component: 1.71962582154866e-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([[12.596727889783093, -1.8011650167014753e-32, -1.7850981293844235e-34], [-1.1010710794598754e-32, 12.596727889783093, -8.077023139156887e-19], [2.280744691003914e-34, -8.077023139154895e-19, 12.596727889783093]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.39029841e-09 -1.39029841e-09 -1.39029841e-09] [ 1.39029841e-09 1.39029841e-09 -1.39029841e-09] [ 1.39029841e-09 -1.39029841e-09 1.39029841e-09] [-1.39029841e-09 1.39029841e-09 1.39029841e-09] [-1.39029841e-09 -1.39029841e-09 -1.39029841e-09] [ 1.39029841e-09 1.39029841e-09 -1.39029841e-09] [ 1.39029841e-09 -1.39029841e-09 1.39029841e-09] [-1.39029841e-09 1.39029841e-09 1.39029841e-09] [-1.58124266e-10 -1.58124266e-10 -4.25932996e-10] [ 1.58124266e-10 1.58124266e-10 -4.25932996e-10] [ 1.58124266e-10 -1.58124266e-10 4.25932996e-10] [-1.58124266e-10 1.58124266e-10 4.25932996e-10] [-4.25932996e-10 -1.58124266e-10 -1.58124266e-10] [-4.25932996e-10 1.58124266e-10 1.58124266e-10] [ 4.25932996e-10 1.58124266e-10 -1.58124266e-10] [ 4.25932996e-10 -1.58124266e-10 1.58124266e-10] [-1.58124266e-10 -4.25932996e-10 -1.58124266e-10] [ 1.58124266e-10 -4.25932996e-10 1.58124266e-10] [-1.58124266e-10 4.25932996e-10 1.58124266e-10] [ 1.58124266e-10 4.25932996e-10 -1.58124266e-10] [-1.58124266e-10 -1.58124266e-10 -4.25932996e-10] [ 1.58124266e-10 1.58124266e-10 -4.25932996e-10] [ 1.58124266e-10 -1.58124266e-10 4.25932996e-10] [-1.58124266e-10 1.58124266e-10 4.25932996e-10] [-4.25932996e-10 -1.58124266e-10 -1.58124266e-10] [-4.25932996e-10 1.58124266e-10 1.58124266e-10] [ 4.25932996e-10 1.58124266e-10 -1.58124266e-10] [ 4.25932996e-10 -1.58124266e-10 1.58124266e-10] [-1.58124266e-10 -4.25932996e-10 -1.58124266e-10] [ 1.58124266e-10 -4.25932996e-10 1.58124266e-10] [-1.58124266e-10 4.25932996e-10 1.58124266e-10] [ 1.58124266e-10 4.25932996e-10 -1.58124266e-10] [ 1.53340105e-09 -3.85953969e-09 7.32814915e-10] [-1.53340105e-09 3.85953969e-09 7.32814915e-10] [-1.53340105e-09 -3.85953969e-09 -7.32814915e-10] [ 1.53340105e-09 3.85953969e-09 -7.32814915e-10] [ 7.32814915e-10 1.53340105e-09 -3.85953969e-09] [ 7.32814915e-10 -1.53340105e-09 3.85953969e-09] [-7.32814915e-10 -1.53340105e-09 -3.85953969e-09] [-7.32814915e-10 1.53340105e-09 3.85953969e-09] [-3.85953969e-09 7.32814915e-10 1.53340105e-09] [ 3.85953969e-09 7.32814915e-10 -1.53340105e-09] [-3.85953969e-09 -7.32814915e-10 -1.53340105e-09] [ 3.85953969e-09 -7.32814915e-10 1.53340105e-09] [-3.85953969e-09 1.53340105e-09 7.32814915e-10] [ 3.85953969e-09 -1.53340105e-09 7.32814915e-10] [-3.85953969e-09 -1.53340105e-09 -7.32814915e-10] [ 3.85953969e-09 1.53340105e-09 -7.32814915e-10] [ 1.53340105e-09 7.32814915e-10 -3.85953969e-09] [-1.53340105e-09 7.32814915e-10 3.85953969e-09] [-1.53340105e-09 -7.32814915e-10 -3.85953969e-09] [ 1.53340105e-09 -7.32814915e-10 3.85953969e-09] [ 7.32814915e-10 -3.85953969e-09 1.53340105e-09] [ 7.32814915e-10 3.85953969e-09 -1.53340105e-09] [-7.32814915e-10 -3.85953969e-09 -1.53340105e-09] [-7.32814915e-10 3.85953969e-09 1.53340105e-09] [ 1.53340105e-09 -3.85953969e-09 7.32814915e-10] [-1.53340105e-09 3.85953969e-09 7.32814915e-10] [-1.53340105e-09 -3.85953969e-09 -7.32814915e-10] [ 1.53340105e-09 3.85953969e-09 -7.32814915e-10] [ 7.32814915e-10 1.53340105e-09 -3.85953969e-09] [ 7.32814915e-10 -1.53340105e-09 3.85953969e-09] [-7.32814915e-10 -1.53340105e-09 -3.85953969e-09] [-7.32814915e-10 1.53340105e-09 3.85953969e-09] [-3.85953969e-09 7.32814915e-10 1.53340105e-09] [ 3.85953969e-09 7.32814915e-10 -1.53340105e-09] [-3.85953969e-09 -7.32814915e-10 -1.53340105e-09] [ 3.85953969e-09 -7.32814915e-10 1.53340105e-09] [-3.85953969e-09 1.53340105e-09 7.32814915e-10] [ 3.85953969e-09 -1.53340105e-09 7.32814915e-10] [-3.85953969e-09 -1.53340105e-09 -7.32814915e-10] [ 3.85953969e-09 1.53340105e-09 -7.32814915e-10] [ 1.53340105e-09 7.32814915e-10 -3.85953969e-09] [-1.53340105e-09 7.32814915e-10 3.85953969e-09] [-1.53340105e-09 -7.32814915e-10 -3.85953969e-09] [ 1.53340105e-09 -7.32814915e-10 3.85953969e-09] [ 7.32814915e-10 -3.85953969e-09 1.53340105e-09] [ 7.32814915e-10 3.85953969e-09 -1.53340105e-09] [-7.32814915e-10 -3.85953969e-09 -1.53340105e-09] [-7.32814915e-10 3.85953969e-09 1.53340105e-09]] stress = [1.71962582e-11 1.71962582e-11 1.71962582e-11 2.15991071e-30 1.03572319e-34 2.18182638e-53] energy per atom = -4.293996973855368 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0