element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_181_fhij_k Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.80320827] [0.8165556 0. 0.5 ] [0.81232594 0.62465188 0. ] [0.60639 0.21278 0.5 ] [0.59502244 0.77236726 0.45096384]] spacegroup = 181 cell = [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]] ========================================= Step Time Energy fmax BFGS: 0 16:33:40 -50.465103 0.793665 BFGS: 1 16:33:40 -50.548344 0.634396 BFGS: 2 16:33:41 -50.714136 0.212861 BFGS: 3 16:33:41 -50.728408 0.206626 BFGS: 4 16:33:41 -50.792084 0.152640 BFGS: 5 16:33:41 -50.803387 0.161116 BFGS: 6 16:33:41 -50.814209 0.166441 BFGS: 7 16:33:41 -50.829115 0.170954 BFGS: 8 16:33:41 -50.854257 0.184545 BFGS: 9 16:33:41 -50.876918 0.175021 BFGS: 10 16:33:41 -50.890693 0.169416 BFGS: 11 16:33:41 -50.899742 0.162050 BFGS: 12 16:33:42 -50.909447 0.151587 BFGS: 13 16:33:42 -50.919349 0.139324 BFGS: 14 16:33:42 -50.926725 0.130691 BFGS: 15 16:33:42 -50.931140 0.128315 BFGS: 16 16:33:42 -50.935205 0.128767 BFGS: 17 16:33:42 -50.941597 0.130198 BFGS: 18 16:33:42 -50.949918 0.130736 BFGS: 19 16:33:43 -50.958213 0.128435 BFGS: 20 16:33:43 -50.966054 0.173790 BFGS: 21 16:33:43 -50.975187 0.198685 BFGS: 22 16:33:43 -50.984979 0.201422 BFGS: 23 16:33:43 -50.995124 0.191706 BFGS: 24 16:33:43 -51.005268 0.174734 BFGS: 25 16:33:43 -51.015089 0.153359 BFGS: 26 16:33:44 -51.024311 0.129373 BFGS: 27 16:33:44 -51.032709 0.109179 BFGS: 28 16:33:44 -51.040195 0.091968 BFGS: 29 16:33:44 -51.046640 0.074948 BFGS: 30 16:33:44 -51.051986 0.073023 BFGS: 31 16:33:44 -51.056260 0.070308 BFGS: 32 16:33:44 -51.059557 0.066641 BFGS: 33 16:33:45 -51.062055 0.061727 BFGS: 34 16:33:45 -51.064067 0.062765 BFGS: 35 16:33:45 -51.066150 0.075406 BFGS: 36 16:33:45 -51.068971 0.076911 BFGS: 37 16:33:45 -51.072877 0.056799 BFGS: 38 16:33:45 -51.075477 0.031935 BFGS: 39 16:33:45 -51.076125 0.023865 BFGS: 40 16:33:46 -51.076221 0.023114 BFGS: 41 16:33:46 -51.076275 0.022295 BFGS: 42 16:33:46 -51.076378 0.021042 BFGS: 43 16:33:46 -51.076509 0.019965 BFGS: 44 16:33:46 -51.076609 0.019800 BFGS: 45 16:33:47 -51.076649 0.020308 BFGS: 46 16:33:47 -51.076668 0.020736 BFGS: 47 16:33:47 -51.076700 0.021158 BFGS: 48 16:33:47 -51.076768 0.021348 BFGS: 49 16:33:47 -51.076916 0.020643 BFGS: 50 16:33:48 -51.077194 0.019274 BFGS: 51 16:33:48 -51.077593 0.021672 BFGS: 52 16:33:48 -51.077928 0.014471 BFGS: 53 16:33:48 -51.078054 0.004750 BFGS: 54 16:33:48 -51.078075 0.000689 BFGS: 55 16:33:48 -51.078077 0.000315 BFGS: 56 16:33:48 -51.078077 0.000118 BFGS: 57 16:33:48 -51.078077 0.000014 BFGS: 58 16:33:49 -51.078077 0.000001 BFGS: 59 16:33:49 -51.078077 0.000000 BFGS: 60 16:33:49 -51.078077 0.000000 BFGS: 61 16:33:49 -51.078077 0.000000 Minimization converged after 61 steps. Maximum force component: 4.142820202053069e-09 eV/Angstrom Maximum stress component: 9.279737241506885e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.5 0. 0.81219551] [1. 0.5 0.14552885] [0.5 0.5 0.47886218] [1. 0.5 0.52113782] [0.5 0. 0.18780449] [0.5 0.5 0.85447115] [0.79910089 0. 0.5 ] [1. 0.79910089 0.83333333] [0.20089911 0.20089911 0.16666667] [0.20089911 0. 0.5 ] [1. 0.20089911 0.83333333] [0.79910089 0.79910089 0.16666667] [0.79671218 0.59342436 0. ] [0.40657564 0.20328782 0.33333333] [0.79671218 0.20328782 0.66666667] [0.20328782 0.40657564 0. ] [0.59342436 0.79671218 0.33333333] [0.20328782 0.79671218 0.66666667] [0.60849008 0.21698015 0.5 ] [0.78301985 0.39150992 0.83333333] [0.60849008 0.39150992 0.16666667] [0.39150992 0.78301985 0.5 ] [0.21698015 0.60849008 0.83333333] [0.39150992 0.60849008 0.16666667] [0.58004025 0.76059745 0.45148005] [0.23940255 0.8194428 0.78481339] [0.1805572 0.41995975 0.11814672] [0.41995975 0.23940255 0.45148005] [0.76059745 0.1805572 0.78481339] [0.8194428 0.58004025 0.11814672] [0.76059745 0.58004025 0.88185328] [0.8194428 0.23940255 0.54851995] [0.41995975 0.1805572 0.21518661] [0.23940255 0.41995975 0.88185328] [0.1805572 0.76059745 0.54851995] [0.58004025 0.8194428 0.21518661]] cellpar = Cell([[7.083991202973385, 2.5704621828068298e-17, 1.8450256568773023e-38], [-3.5419956014866925, 6.134916341960439, -3.618602922156042e-37], [7.618960089447393e-37, -1.5556846056981723e-36, 13.352703146186773]]) forces = [[ 4.65690309e-31 -4.80978151e-46 4.14282020e-09] [-1.45528222e-32 -2.52062274e-32 4.14282020e-09] [-1.16422577e-31 2.01649819e-31 4.14282020e-09] [ 2.07377716e-31 -3.59188740e-31 -4.14282020e-09] [-5.82112887e-32 4.82456709e-46 -4.14282020e-09] [-2.32845155e-31 4.81823041e-46 -4.14282020e-09] [ 1.09020589e-09 3.95566578e-27 -2.84594504e-31] [-5.45102945e-10 9.44145995e-10 -5.56892591e-47] [-5.45102945e-10 -9.44145995e-10 -2.19446364e-31] [-1.09020589e-09 -3.95576661e-27 3.29169547e-31] [ 5.45102945e-10 -9.44145995e-10 -2.19446364e-31] [ 5.45102945e-10 9.44145995e-10 -5.28498176e-47] [ 1.30066321e-25 8.99984194e-10 -5.17311168e-47] [-7.79409175e-10 -4.49992097e-10 2.38355870e-47] [ 7.79409175e-10 -4.49992097e-10 -2.74307955e-31] [-2.66687442e-26 -8.99984194e-10 5.17311168e-47] [ 7.79409175e-10 4.49992097e-10 -8.77785458e-31] [-7.79409175e-10 4.49992097e-10 2.74307955e-31] [ 4.15490868e-25 3.32582076e-09 4.38892729e-31] [-2.88024527e-09 -1.66291038e-09 8.77785458e-31] [ 2.88024527e-09 -1.66291038e-09 4.38892729e-31] [-4.92571071e-26 -3.32582076e-09 4.38892729e-31] [ 2.88024527e-09 1.66291038e-09 -8.80825360e-47] [-2.88024527e-09 1.66291038e-09 2.74307955e-32] [ 2.01924398e-09 -6.93555404e-10 -1.58354155e-09] [-4.08985393e-10 2.09549429e-09 -1.58354155e-09] [-1.61025859e-09 -1.40193888e-09 -1.58354155e-09] [-2.01924398e-09 6.93555404e-10 -1.58354155e-09] [ 4.08985393e-10 -2.09549429e-09 -1.58354155e-09] [ 1.61025859e-09 1.40193888e-09 -1.58354155e-09] [-1.61025859e-09 1.40193888e-09 1.58354155e-09] [ 2.01924398e-09 6.93555404e-10 1.58354155e-09] [-4.08985393e-10 -2.09549429e-09 1.58354155e-09] [ 1.61025859e-09 -1.40193888e-09 1.58354155e-09] [-2.01924398e-09 -6.93555404e-10 1.58354155e-09] [ 4.08985393e-10 2.09549429e-09 1.58354155e-09]] stress = [-1.45865735e-11 -1.45865735e-11 -9.27973724e-11 1.00311647e-34 -1.73744869e-34 -6.94047182e-28] energy per atom = -1.4188354657916278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_181_fhij_k, while relaxed is A2B_hP36_181_fgij_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.