element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 18:52:39 -633.411059 2.3712 BFGS: 1 18:52:39 -634.566685 1.5549 BFGS: 2 18:52:39 -635.123439 0.3620 BFGS: 3 18:52:39 -635.181052 0.3074 BFGS: 4 18:52:39 -635.202987 0.2455 BFGS: 5 18:52:39 -635.222287 0.1517 BFGS: 6 18:52:39 -635.235433 0.1565 BFGS: 7 18:52:39 -635.241163 0.1351 BFGS: 8 18:52:39 -635.244383 0.1094 BFGS: 9 18:52:39 -635.246467 0.0984 BFGS: 10 18:52:39 -635.248176 0.1110 BFGS: 11 18:52:40 -635.250119 0.1174 BFGS: 12 18:52:40 -635.252535 0.1168 BFGS: 13 18:52:40 -635.255620 0.1081 BFGS: 14 18:52:40 -635.259724 0.1011 BFGS: 15 18:52:40 -635.265361 0.1281 BFGS: 16 18:52:40 -635.271139 0.1673 BFGS: 17 18:52:40 -635.278960 0.1849 BFGS: 18 18:52:40 -635.286536 0.1757 BFGS: 19 18:52:40 -635.293418 0.1413 BFGS: 20 18:52:40 -635.298847 0.0993 BFGS: 21 18:52:40 -635.302480 0.1022 BFGS: 22 18:52:40 -635.305779 0.0817 BFGS: 23 18:52:40 -635.311257 0.0782 BFGS: 24 18:52:40 -635.313983 0.0501 BFGS: 25 18:52:40 -635.315228 0.0377 BFGS: 26 18:52:40 -635.315377 0.0359 BFGS: 27 18:52:40 -635.315408 0.0344 BFGS: 28 18:52:40 -635.315504 0.0319 BFGS: 29 18:52:40 -635.314290 0.0274 BFGS: 30 18:52:40 -635.314764 0.0281 BFGS: 31 18:52:40 -635.314513 0.0347 BFGS: 32 18:52:40 -635.313439 0.0272 BFGS: 33 18:52:40 -635.313829 0.0106 BFGS: 34 18:52:40 -635.313892 0.0014 BFGS: 35 18:52:40 -635.313867 0.0001 BFGS: 36 18:52:40 -635.313853 0.0000 BFGS: 37 18:52:40 -635.313859 0.0000 BFGS: 38 18:52:40 -635.313852 0.0000 BFGS: 39 18:52:40 -635.313857 0.0000 BFGS: 40 18:52:40 -635.313852 0.0000 BFGS: 41 18:52:40 -635.313853 0.0000 BFGS: 42 18:52:40 -635.313852 0.0000 BFGS: 43 18:52:40 -635.313854 0.0000 BFGS: 44 18:52:40 -635.313852 0.0000 BFGS: 45 18:52:40 -635.313852 0.0000 BFGS: 46 18:52:40 -635.313853 0.0000 BFGS: 47 18:52:40 -635.313852 0.0000 BFGS: 48 18:52:40 -635.313853 0.0000 BFGS: 49 18:52:40 -635.313853 0.0000 BFGS: 50 18:52:40 -635.313853 0.0000 BFGS: 51 18:52:40 -635.313852 0.0000 BFGS: 52 18:52:40 -635.313853 0.0000 BFGS: 53 18:52:40 -635.313852 0.0000 BFGS: 54 18:52:40 -635.313852 0.0000 BFGS: 55 18:52:40 -635.313854 0.0000 BFGS: 56 18:52:40 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18:54:43 -635.313852 0.0000 BFGS: 9982 18:54:43 -635.313853 0.0000 BFGS: 9983 18:54:43 -635.313852 0.0000 BFGS: 9984 18:54:43 -635.313853 0.0000 BFGS: 9985 18:54:43 -635.313852 0.0000 BFGS: 9986 18:54:43 -635.313853 0.0000 BFGS: 9987 18:54:43 -635.313852 0.0000 BFGS: 9988 18:54:43 -635.313853 0.0000 BFGS: 9989 18:54:43 -635.313852 0.0000 BFGS: 9990 18:54:43 -635.313853 0.0000 BFGS: 9991 18:54:43 -635.313852 0.0000 BFGS: 9992 18:54:43 -635.313853 0.0000 BFGS: 9993 18:54:43 -635.313852 0.0000 BFGS: 9994 18:54:43 -635.313853 0.0000 BFGS: 9995 18:54:43 -635.313852 0.0000 BFGS: 9996 18:54:43 -635.313853 0.0000 BFGS: 9997 18:54:43 -635.313852 0.0000 BFGS: 9998 18:54:43 -635.313853 0.0000 BFGS: 9999 18:54:43 -635.313852 0.0000 BFGS: 10000 18:54:43 -635.313853 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.253658594139132e-08 eV/Angstrom Maximum stress component: 2.0033235308560636e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.29205129e-01 6.29205129e-01 1.00091676e-33] [3.70794871e-01 3.70794871e-01 5.43976498e-34] [3.70794871e-01 6.29205129e-01 9.57398637e-34] [6.29205129e-01 3.70794871e-01 4.67819788e-34] [8.70794871e-01 8.70794871e-01 0.00000000e+00] [1.29205129e-01 1.29205129e-01 7.67006862e-34] [1.29205129e-01 8.70794871e-01 0.00000000e+00] [8.70794871e-01 1.29205129e-01 8.02365335e-34] [6.80202345e-01 6.80202345e-01 5.00000000e-01] [3.19797655e-01 3.19797655e-01 5.00000000e-01] [3.19797655e-01 6.80202345e-01 5.00000000e-01] [6.80202345e-01 3.19797655e-01 5.00000000e-01] [8.19797655e-01 8.19797655e-01 5.00000000e-01] [1.80202345e-01 1.80202345e-01 5.00000000e-01] [1.80202345e-01 8.19797655e-01 5.00000000e-01] [8.19797655e-01 1.80202345e-01 5.00000000e-01] [2.52598880e-01 0.00000000e+00 5.00000000e-01] [7.47401120e-01 1.80927090e-32 5.00000000e-01] [3.25489049e-32 2.52598880e-01 5.00000000e-01] [1.73571847e-33 7.47401120e-01 5.00000000e-01] [2.47401120e-01 5.00000000e-01 5.00000000e-01] [7.52598880e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.47401120e-01 5.00000000e-01] [5.00000000e-01 7.52598880e-01 5.00000000e-01] [6.54667555e-01 1.54667555e-01 8.65568364e-01] [3.45332445e-01 8.45332445e-01 8.65568364e-01] [8.45332445e-01 6.54667555e-01 8.65568364e-01] [1.54667555e-01 3.45332445e-01 8.65568364e-01] [3.45332445e-01 1.54667555e-01 1.34431636e-01] [6.54667555e-01 8.45332445e-01 1.34431636e-01] [1.54667555e-01 6.54667555e-01 1.34431636e-01] [8.45332445e-01 3.45332445e-01 1.34431636e-01] [3.97994655e-01 2.70662582e-01 2.55813493e-01] [6.02005345e-01 7.29337418e-01 2.55813493e-01] [7.29337418e-01 3.97994655e-01 2.55813493e-01] [2.70662582e-01 6.02005345e-01 2.55813493e-01] [6.02005345e-01 2.70662582e-01 7.44186507e-01] [3.97994655e-01 7.29337418e-01 7.44186507e-01] [2.70662582e-01 3.97994655e-01 7.44186507e-01] [7.29337418e-01 6.02005345e-01 7.44186507e-01] [1.02005345e-01 2.29337418e-01 7.44186507e-01] [8.97994655e-01 7.70662582e-01 7.44186507e-01] [7.70662582e-01 1.02005345e-01 7.44186507e-01] [2.29337418e-01 8.97994655e-01 7.44186507e-01] [8.97994655e-01 2.29337418e-01 2.55813493e-01] [1.02005345e-01 7.70662582e-01 2.55813493e-01] [2.29337418e-01 1.02005345e-01 2.55813493e-01] [7.70662582e-01 8.97994655e-01 2.55813493e-01]] cellpar = Cell([[12.248155546071157, -5.516204913390363e-39, 8.559068100798135e-38], [-2.094620058437473e-36, 12.248155546071187, 7.333247642740372e-19], [-4.951381866623572e-38, 2.6047595269099655e-19, 4.425581690890013]]) forces = [[ 2.36668590e-09 2.36668590e-09 9.98048151e-29] [-2.36668590e-09 -2.36668590e-09 -9.98048151e-29] [-2.36668590e-09 2.36668590e-09 1.20751825e-28] [ 2.36668590e-09 -2.36668590e-09 -1.97557530e-28] [-2.36668590e-09 -2.36668590e-09 -1.13769489e-28] [ 2.36668590e-09 2.36668590e-09 1.41698836e-28] [ 2.36668590e-09 -2.36668590e-09 -1.97557530e-28] [-2.36668590e-09 2.36668590e-09 2.53416224e-28] [ 6.25365859e-08 6.25365859e-08 3.73395148e-27] [-6.25365859e-08 -6.25365859e-08 -3.77213614e-27] [-6.25365859e-08 6.25365859e-08 3.74420679e-27] [ 6.25365859e-08 -6.25365859e-08 -3.66740108e-27] [-6.25365859e-08 -6.25365859e-08 -3.74420679e-27] [ 6.25365859e-08 6.25365859e-08 3.75118913e-27] [ 6.25365859e-08 -6.25365859e-08 -3.75817146e-27] [-6.25365859e-08 6.25365859e-08 3.74420679e-27] [-1.32458589e-09 -1.54593457e-28 5.58586941e-29] [ 1.32458589e-09 -2.31890186e-28 -4.62752184e-48] [ 2.26524244e-46 -1.32458589e-09 -7.93059520e-29] [-2.26524244e-46 1.32458589e-09 7.93059520e-29] [ 1.32458589e-09 3.86483643e-28 2.79293470e-29] [-1.32458589e-09 3.86483643e-28 5.58586941e-29] [-2.26524244e-46 1.32458589e-09 7.93059520e-29] [ 2.26524244e-46 -1.32458589e-09 -7.93059520e-29] [ 1.57321118e-09 1.57321118e-09 -2.01094934e-09] [-1.57321118e-09 -1.57321118e-09 -2.01094934e-09] [-1.57321118e-09 1.57321118e-09 -2.01094934e-09] [ 1.57321118e-09 -1.57321118e-09 -2.01094934e-09] [-1.57321118e-09 1.57321118e-09 2.01094934e-09] [ 1.57321118e-09 -1.57321118e-09 2.01094934e-09] [ 1.57321118e-09 1.57321118e-09 2.01094934e-09] [-1.57321118e-09 -1.57321118e-09 2.01094934e-09] [-2.37392630e-08 -2.83950804e-08 -2.78502974e-09] [ 2.37392630e-08 2.83950804e-08 -2.78502974e-09] [ 2.83950804e-08 -2.37392630e-08 -2.78502974e-09] [-2.83950804e-08 2.37392630e-08 -2.78502974e-09] [ 2.37392630e-08 -2.83950804e-08 2.78502974e-09] [-2.37392630e-08 2.83950804e-08 2.78502974e-09] [-2.83950804e-08 -2.37392630e-08 2.78502974e-09] [ 2.83950804e-08 2.37392630e-08 2.78502974e-09] [ 2.37392630e-08 2.83950804e-08 2.78502974e-09] [-2.37392630e-08 -2.83950804e-08 2.78502974e-09] [-2.83950804e-08 2.37392630e-08 2.78502974e-09] [ 2.83950804e-08 -2.37392630e-08 2.78502974e-09] [-2.37392630e-08 2.83950804e-08 -2.78502974e-09] [ 2.37392630e-08 -2.83950804e-08 -2.78502974e-09] [ 2.83950804e-08 2.37392630e-08 -2.78502974e-09] [-2.83950804e-08 -2.37392630e-08 -2.78502974e-09]] stress = [ 2.73918512e-10 2.73918512e-10 2.00332353e-09 -3.93944252e-26 1.38408998e-49 2.37232364e-64] energy per atom = -13.235705269164669 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0