element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8049', '0.98682292', '0.29165881', '0.47111002', '0.9864849', '0.27185857', '0.23816979', '0.92545676', '0.14980005', '0.29589841', '0.17607592', '0.12307408', '0.3716088', '0.028223423', '0.14453316'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.47111002 0.9864849 0.27185857] [0.23816979 0.92545676 0.14980005] [0.29589841 0.17607592 0.12307408] [0.29165881 0.29165881 0. ] [0.3716088 0.02822342 0.14453316]] spacegroup = 92 cell = [[9.8049, 0, 0], [0, 9.8049, 0], [0, 0, 9.6757]] ========================================= Step Time Energy fmax BFGS: 0 17:19:38 -51.577580 1.071687 BFGS: 1 17:19:38 -51.814741 0.914908 BFGS: 2 17:19:39 -52.277285 0.358145 BFGS: 3 17:19:39 -52.333375 0.210425 BFGS: 4 17:19:39 -52.341239 0.183261 BFGS: 5 17:19:39 -52.368582 0.128922 BFGS: 6 17:19:39 -52.371813 0.126697 BFGS: 7 17:19:39 -52.386702 0.077827 BFGS: 8 17:19:39 -52.389048 0.082326 BFGS: 9 17:19:39 -52.393403 0.089070 BFGS: 10 17:19:39 -52.399977 0.119499 BFGS: 11 17:19:40 -52.411967 0.159722 BFGS: 12 17:19:40 -52.426488 0.188277 BFGS: 13 17:19:40 -52.442604 0.197870 BFGS: 14 17:19:40 -52.461664 0.217524 BFGS: 15 17:19:40 -52.484662 0.210620 BFGS: 16 17:19:40 -52.507191 0.181342 BFGS: 17 17:19:40 -52.526566 0.153224 BFGS: 18 17:19:40 -52.541827 0.139140 BFGS: 19 17:19:40 -52.555118 0.134182 BFGS: 20 17:19:40 -52.570450 0.106953 BFGS: 21 17:19:41 -52.580842 0.112080 BFGS: 22 17:19:41 -52.583696 0.115166 BFGS: 23 17:19:41 -52.585191 0.114745 BFGS: 24 17:19:41 -52.586889 0.113009 BFGS: 25 17:19:42 -52.589705 0.110372 BFGS: 26 17:19:42 -52.594253 0.108867 BFGS: 27 17:19:42 -52.600842 0.138393 BFGS: 28 17:19:42 -52.607464 0.146599 BFGS: 29 17:19:42 -52.614599 0.144533 BFGS: 30 17:19:43 -52.622185 0.136106 BFGS: 31 17:19:43 -52.630069 0.122558 BFGS: 32 17:19:43 -52.638058 0.104000 BFGS: 33 17:19:43 -52.645896 0.085844 BFGS: 34 17:19:43 -52.653181 0.070816 BFGS: 35 17:19:43 -52.658080 0.054327 BFGS: 36 17:19:44 -52.660812 0.038561 BFGS: 37 17:19:44 -52.661656 0.028611 BFGS: 38 17:19:44 -52.662034 0.026954 BFGS: 39 17:19:45 -52.662247 0.025973 BFGS: 40 17:19:45 -52.662406 0.024901 BFGS: 41 17:19:45 -52.662596 0.024021 BFGS: 42 17:19:45 -52.662763 0.023972 BFGS: 43 17:19:45 -52.662888 0.024520 BFGS: 44 17:19:45 -52.663000 0.025014 BFGS: 45 17:19:45 -52.663147 0.025027 BFGS: 46 17:19:46 -52.663322 0.024006 BFGS: 47 17:19:46 -52.663483 0.022036 BFGS: 48 17:19:46 -52.663617 0.019911 BFGS: 49 17:19:46 -52.663750 0.018053 BFGS: 50 17:19:46 -52.663884 0.016909 BFGS: 51 17:19:47 -52.663985 0.016983 BFGS: 52 17:19:47 -52.664044 0.017724 BFGS: 53 17:19:47 -52.664099 0.018451 BFGS: 54 17:19:47 -52.664204 0.019193 BFGS: 55 17:19:47 -52.664426 0.023217 BFGS: 56 17:19:48 -52.664860 0.032005 BFGS: 57 17:19:48 -52.665544 0.036352 BFGS: 58 17:19:48 -52.666204 0.031459 BFGS: 59 17:19:48 -52.666801 0.026166 BFGS: 60 17:19:49 -52.667220 0.019194 BFGS: 61 17:19:49 -52.667385 0.010694 BFGS: 62 17:19:49 -52.667465 0.003068 BFGS: 63 17:19:49 -52.667476 0.001119 BFGS: 64 17:19:50 -52.667477 0.000688 BFGS: 65 17:19:50 -52.667477 0.000583 BFGS: 66 17:19:51 -52.667477 0.000524 BFGS: 67 17:19:51 -52.667478 0.000736 BFGS: 68 17:19:51 -52.667479 0.000864 BFGS: 69 17:19:51 -52.667479 0.000665 BFGS: 70 17:19:51 -52.667480 0.000264 BFGS: 71 17:19:51 -52.667480 0.000099 BFGS: 72 17:19:51 -52.667480 0.000099 BFGS: 73 17:19:51 -52.667480 0.000096 BFGS: 74 17:19:52 -52.667480 0.000090 BFGS: 75 17:19:52 -52.667480 0.000125 BFGS: 76 17:19:52 -52.667480 0.000200 BFGS: 77 17:19:52 -52.667480 0.000316 BFGS: 78 17:19:52 -52.667480 0.000470 BFGS: 79 17:19:52 -52.667480 0.000518 BFGS: 80 17:19:52 -52.667481 0.000339 BFGS: 81 17:19:52 -52.667481 0.000099 BFGS: 82 17:19:52 -52.667481 0.000008 BFGS: 83 17:19:52 -52.667481 0.000001 BFGS: 84 17:19:52 -52.667481 0.000000 BFGS: 85 17:19:52 -52.667481 0.000000 BFGS: 86 17:19:52 -52.667481 0.000000 Minimization converged after 86 steps. Maximum force component: 4.795771948236817e-09 eV/Angstrom Maximum stress component: 5.444134391609716e-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 = [[4.78785127e-01 9.78785128e-01 2.50000000e-01] [5.21214873e-01 2.12148723e-02 7.50000000e-01] [5.21214872e-01 9.78785127e-01 5.00000000e-01] [4.78785128e-01 2.12148727e-02 4.10932183e-11] [2.12148727e-02 4.78785128e-01 1.00000000e+00] [9.78785127e-01 5.21214872e-01 5.00000000e-01] [9.78785128e-01 4.78785127e-01 7.50000000e-01] [2.12148723e-02 5.21214873e-01 2.50000000e-01] [2.71214873e-01 8.75000000e-01 1.46214872e-01] [7.28785127e-01 1.25000000e-01 6.46214872e-01] [6.25000000e-01 7.71214873e-01 3.96214872e-01] [3.75000000e-01 2.28785127e-01 8.96214872e-01] [2.28785127e-01 3.75000000e-01 1.03785128e-01] [7.71214873e-01 6.25000000e-01 6.03785128e-01] [8.75000000e-01 2.71214873e-01 8.53785128e-01] [1.25000000e-01 7.28785127e-01 3.53785128e-01] [2.71214872e-01 1.25000000e-01 1.03785127e-01] [7.28785128e-01 8.75000000e-01 6.03785127e-01] [3.75000000e-01 7.71214872e-01 3.53785127e-01] [6.25000000e-01 2.28785128e-01 8.53785127e-01] [2.28785128e-01 6.25000000e-01 1.46214873e-01] [7.71214872e-01 3.75000000e-01 6.46214873e-01] [1.25000000e-01 2.71214872e-01 8.96214873e-01] [8.75000000e-01 7.28785128e-01 3.96214873e-01] [2.50000000e-01 2.50000000e-01 2.18973972e-32] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [3.75000000e-01 1.13903659e-11 1.25000000e-01] [6.25000000e-01 1.00000000e+00 6.25000000e-01] [5.00000000e-01 8.75000000e-01 3.75000000e-01] [5.00000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 5.00000000e-01 1.25000000e-01] [8.75000000e-01 5.00000000e-01 6.25000000e-01] [1.13903641e-11 3.75000000e-01 8.75000000e-01] [1.00000000e+00 6.25000000e-01 3.75000000e-01]] cellpar = Cell([[9.830748778514812, -5.850150807481877e-37, 2.0603572202247227e-40], [5.9341792332468007e-36, 9.830748778514812, 3.6166284374429045e-20], [1.5274755758866897e-38, 3.551171809926869e-20, 9.83074877293046]]) forces = [[ 2.41936590e-09 -3.75246753e-09 3.78888156e-09] [-2.41936590e-09 3.75246753e-09 3.78888156e-09] [ 3.75246753e-09 2.41936590e-09 3.78888156e-09] [-3.75246753e-09 -2.41936590e-09 3.78888156e-09] [-2.41936590e-09 -3.75246753e-09 -3.78888156e-09] [ 2.41936590e-09 3.75246753e-09 -3.78888156e-09] [-3.75246753e-09 2.41936590e-09 -3.78888156e-09] [ 3.75246753e-09 -2.41936590e-09 -3.78888156e-09] [-1.66964567e-09 -1.52041521e-09 1.80175098e-09] [ 1.66964567e-09 1.52041521e-09 1.80175098e-09] [ 1.52041521e-09 -1.66964567e-09 1.80175098e-09] [-1.52041521e-09 1.66964567e-09 1.80175098e-09] [ 1.66964567e-09 -1.52041521e-09 -1.80175098e-09] [-1.66964567e-09 1.52041521e-09 -1.80175098e-09] [-1.52041521e-09 -1.66964567e-09 -1.80175098e-09] [ 1.52041521e-09 1.66964567e-09 -1.80175098e-09] [ 8.75753390e-10 4.79577195e-09 -1.45864220e-09] [-8.75753390e-10 -4.79577195e-09 -1.45864220e-09] [-4.79577195e-09 8.75753390e-10 -1.45864220e-09] [ 4.79577195e-09 -8.75753390e-10 -1.45864220e-09] [-8.75753390e-10 4.79577195e-09 1.45864220e-09] [ 8.75753390e-10 -4.79577195e-09 1.45864220e-09] [ 4.79577195e-09 8.75753390e-10 1.45864220e-09] [-4.79577195e-09 -8.75753390e-10 1.45864220e-09] [-3.51094899e-09 -3.51094899e-09 -1.29164098e-29] [ 3.51094899e-09 3.51094899e-09 1.23105431e-29] [ 3.51094899e-09 -3.51094899e-09 -1.29164098e-29] [-3.51094899e-09 3.51094899e-09 1.29164098e-29] [ 2.18338280e-09 -2.73232525e-09 -1.02016199e-09] [-2.18338280e-09 2.73232525e-09 -1.02016199e-09] [ 2.73232525e-09 2.18338280e-09 -1.02016199e-09] [-2.73232525e-09 -2.18338280e-09 -1.02016199e-09] [-2.18338280e-09 -2.73232525e-09 1.02016199e-09] [ 2.18338280e-09 2.73232525e-09 1.02016199e-09] [-2.73232525e-09 2.18338280e-09 1.02016199e-09] [ 2.73232525e-09 -2.18338280e-09 1.02016199e-09]] stress = [-3.95424437e-12 -3.95424437e-12 -5.44413439e-11 -2.02778515e-29 -7.84455113e-50 8.38298689e-65] energy per atom = -1.4629855765065578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP36_92_3b_ab, while relaxed is A2B_cI36_214_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.