element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 16:30:40 -15.932166 1.9239 BFGS: 1 16:30:40 -16.117709 1.7048 BFGS: 2 16:30:40 -16.364537 1.2851 BFGS: 3 16:30:40 -16.504490 0.8536 BFGS: 4 16:30:40 -16.563260 0.4626 BFGS: 5 16:30:40 -16.583934 0.3784 BFGS: 6 16:30:40 -16.616833 0.3305 BFGS: 7 16:30:40 -16.634830 0.3880 BFGS: 8 16:30:40 -16.652968 0.4076 BFGS: 9 16:30:40 -16.671979 0.3412 BFGS: 10 16:30:40 -16.697665 0.4331 BFGS: 11 16:30:40 -16.723286 0.4972 BFGS: 12 16:30:40 -16.746856 0.4669 BFGS: 13 16:30:40 -16.766507 0.3881 BFGS: 14 16:30:40 -16.782112 0.3247 BFGS: 15 16:30:40 -16.794646 0.2665 BFGS: 16 16:30:40 -16.805060 0.2491 BFGS: 17 16:30:40 -16.814475 0.2253 BFGS: 18 16:30:40 -16.824111 0.2489 BFGS: 19 16:30:40 -16.835562 0.2928 BFGS: 20 16:30:40 -16.848754 0.4094 BFGS: 21 16:30:40 -16.862635 0.5048 BFGS: 22 16:30:40 -16.876716 0.5986 BFGS: 23 16:30:40 -16.890824 0.6819 BFGS: 24 16:30:40 -16.904951 0.7530 BFGS: 25 16:30:41 -16.919207 0.8080 BFGS: 26 16:30:41 -16.933705 0.8793 BFGS: 27 16:30:41 -16.948829 0.9428 BFGS: 28 16:30:41 -16.965362 0.9810 BFGS: 29 16:30:41 -16.985489 0.9549 BFGS: 30 16:30:41 -17.012157 1.1749 BFGS: 31 16:30:41 -17.042573 1.2745 BFGS: 32 16:30:41 -17.103717 1.1493 BFGS: 33 16:30:41 -17.138748 0.9936 BFGS: 34 16:30:41 -17.163290 0.8838 BFGS: 35 16:30:41 -17.184892 0.7984 BFGS: 36 16:30:41 -17.205706 0.7245 BFGS: 37 16:30:41 -17.226603 0.6550 BFGS: 38 16:30:41 -17.247579 0.5882 BFGS: 39 16:30:41 -17.268572 0.5633 BFGS: 40 16:30:41 -17.289605 0.5408 BFGS: 41 16:30:41 -17.310696 0.5154 BFGS: 42 16:30:41 -17.331549 0.4889 BFGS: 43 16:30:41 -17.352169 0.4615 BFGS: 44 16:30:41 -17.372639 0.4327 BFGS: 45 16:30:41 -17.392848 0.4026 BFGS: 46 16:30:41 -17.412695 0.3835 BFGS: 47 16:30:41 -17.432167 0.3679 BFGS: 48 16:30:41 -17.451216 0.3512 BFGS: 49 16:30:41 -17.469823 0.3331 BFGS: 50 16:30:41 -17.487970 0.3149 BFGS: 51 16:30:41 -17.505805 0.3116 BFGS: 52 16:30:41 -17.523283 0.3163 BFGS: 53 16:30:41 -17.540438 0.3324 BFGS: 54 16:30:41 -17.557283 0.3471 BFGS: 55 16:30:41 -17.573842 0.3595 BFGS: 56 16:30:41 -17.590111 0.3697 BFGS: 57 16:30:41 -17.606106 0.3777 BFGS: 58 16:30:41 -17.621833 0.3836 BFGS: 59 16:30:41 -17.637316 0.3874 BFGS: 60 16:30:41 -17.652574 0.3892 BFGS: 61 16:30:41 -17.667637 0.3891 BFGS: 62 16:30:42 -17.682456 0.4020 BFGS: 63 16:30:42 -17.697084 0.4191 BFGS: 64 16:30:42 -17.711534 0.4344 BFGS: 65 16:30:42 -17.725798 0.4477 BFGS: 66 16:30:42 -17.739928 0.4594 BFGS: 67 16:30:42 -17.753968 0.4694 BFGS: 68 16:30:42 -17.767925 0.4776 BFGS: 69 16:30:42 -17.781854 0.4842 BFGS: 70 16:30:42 -17.795761 0.4892 BFGS: 71 16:30:42 -17.809734 0.4929 BFGS: 72 16:30:42 -17.823565 0.4986 BFGS: 73 16:30:42 -17.837427 0.5025 BFGS: 74 16:30:42 -17.851198 0.5048 BFGS: 75 16:30:42 -17.865648 0.5040 BFGS: 76 16:30:42 -17.879834 0.4987 BFGS: 77 16:30:42 -17.895655 0.4853 BFGS: 78 16:30:42 -17.909703 0.4719 BFGS: 79 16:30:42 -17.926360 0.4458 BFGS: 80 16:30:42 -17.941416 0.5069 BFGS: 81 16:30:42 -17.957725 0.5415 BFGS: 82 16:30:42 -17.974136 0.5921 BFGS: 83 16:30:42 -17.991092 0.6326 BFGS: 84 16:30:42 -18.008581 0.6695 BFGS: 85 16:30:42 -18.026893 0.6979 BFGS: 86 16:30:42 -18.046056 0.7170 BFGS: 87 16:30:42 -18.066246 0.7567 BFGS: 88 16:30:42 -18.087468 0.7916 BFGS: 89 16:30:42 -18.109624 0.8123 BFGS: 90 16:30:42 -18.134327 0.8034 BFGS: 91 16:30:42 -18.163866 0.7384 BFGS: 92 16:30:42 -18.206158 0.5480 BFGS: 93 16:30:42 -18.254370 0.6274 BFGS: 94 16:30:42 -18.301806 0.7534 BFGS: 95 16:30:42 -18.344886 0.6824 BFGS: 96 16:30:42 -18.378452 0.4917 BFGS: 97 16:30:42 -18.400121 0.2806 BFGS: 98 16:30:42 -18.411784 0.2744 BFGS: 99 16:30:42 -18.418189 0.2794 BFGS: 100 16:30:42 -18.425545 0.3076 BFGS: 101 16:30:42 -18.432805 0.3312 BFGS: 102 16:30:43 -18.444430 0.3105 BFGS: 103 16:30:43 -18.456383 0.4353 BFGS: 104 16:30:43 -18.468596 0.5057 BFGS: 105 16:30:43 -18.480767 0.5141 BFGS: 106 16:30:43 -18.492623 0.4718 BFGS: 107 16:30:43 -18.503732 0.3976 BFGS: 108 16:30:43 -18.513760 0.3608 BFGS: 109 16:30:43 -18.522514 0.3105 BFGS: 110 16:30:43 -18.530024 0.2517 BFGS: 111 16:30:43 -18.536613 0.2420 BFGS: 112 16:30:43 -18.542844 0.2932 BFGS: 113 16:30:43 -18.549435 0.3699 BFGS: 114 16:30:43 -18.557041 0.4013 BFGS: 115 16:30:43 -18.565545 0.3417 BFGS: 116 16:30:43 -18.572715 0.1950 BFGS: 117 16:30:43 -18.577826 0.1964 BFGS: 118 16:30:43 -18.583624 0.2869 BFGS: 119 16:30:43 -18.589230 0.3939 BFGS: 120 16:30:43 -18.594427 0.4110 BFGS: 121 16:30:43 -18.599256 0.3768 BFGS: 122 16:30:43 -18.603425 0.3173 BFGS: 123 16:30:43 -18.606832 0.2430 BFGS: 124 16:30:43 -18.609389 0.1622 BFGS: 125 16:30:43 -18.611151 0.0902 BFGS: 126 16:30:43 -18.612325 0.0879 BFGS: 127 16:30:43 -18.613161 0.0793 BFGS: 128 16:30:43 -18.614554 0.1059 BFGS: 129 16:30:43 -18.615535 0.0881 BFGS: 130 16:30:43 -18.616079 0.0539 BFGS: 131 16:30:43 -18.616382 0.0455 BFGS: 132 16:30:43 -18.616731 0.0550 BFGS: 133 16:30:43 -18.617122 0.0591 BFGS: 134 16:30:43 -18.617478 0.0500 BFGS: 135 16:30:43 -18.617798 0.0470 BFGS: 136 16:30:43 -18.618182 0.0649 BFGS: 137 16:30:43 -18.618700 0.0888 BFGS: 138 16:30:43 -18.619297 0.0916 BFGS: 139 16:30:43 -18.619811 0.0593 BFGS: 140 16:30:43 -18.620152 0.0428 BFGS: 141 16:30:44 -18.620394 0.0475 BFGS: 142 16:30:44 -18.620638 0.0530 BFGS: 143 16:30:44 -18.620866 0.0441 BFGS: 144 16:30:44 -18.621018 0.0317 BFGS: 145 16:30:44 -18.621095 0.0216 BFGS: 146 16:30:44 -18.621132 0.0134 BFGS: 147 16:30:44 -18.621152 0.0089 BFGS: 148 16:30:44 -18.621164 0.0064 BFGS: 149 16:30:44 -18.621173 0.0071 BFGS: 150 16:30:44 -18.621179 0.0073 BFGS: 151 16:30:44 -18.621184 0.0052 BFGS: 152 16:30:44 -18.621187 0.0055 BFGS: 153 16:30:44 -18.621190 0.0048 BFGS: 154 16:30:45 -18.621193 0.0054 BFGS: 155 16:30:45 -18.621199 0.0065 BFGS: 156 16:30:45 -18.621205 0.0086 BFGS: 157 16:30:45 -18.621211 0.0073 BFGS: 158 16:30:45 -18.621214 0.0039 BFGS: 159 16:30:45 -18.621216 0.0034 BFGS: 160 16:30:45 -18.621217 0.0029 BFGS: 161 16:30:46 -18.621217 0.0024 BFGS: 162 16:30:46 -18.621218 0.0022 BFGS: 163 16:30:46 -18.621218 0.0013 BFGS: 164 16:30:46 -18.621218 0.0007 BFGS: 165 16:30:46 -18.621219 0.0004 BFGS: 166 16:30:46 -18.621219 0.0002 BFGS: 167 16:30:46 -18.621219 0.0001 BFGS: 168 16:30:46 -18.621219 0.0000 BFGS: 169 16:30:47 -18.621219 0.0000 BFGS: 170 16:30:47 -18.621219 0.0000 BFGS: 171 16:30:47 -18.621219 0.0000 BFGS: 172 16:30:48 -18.621219 0.0000 BFGS: 173 16:30:48 -18.621219 0.0000 BFGS: 174 16:30:48 -18.621219 0.0000 BFGS: 175 16:30:48 -18.621219 0.0000 BFGS: 176 16:30:48 -18.621219 0.0000 BFGS: 177 16:30:48 -18.621219 0.0000 BFGS: 178 16:30:48 -18.621219 0.0000 BFGS: 179 16:30:48 -18.621219 0.0000 BFGS: 180 16:30:48 -18.621219 0.0000 BFGS: 181 16:30:48 -18.621219 0.0000 BFGS: 182 16:30:49 -18.621219 0.0000 BFGS: 183 16:30:49 -18.621219 0.0000 BFGS: 184 16:30:49 -18.621219 0.0000 BFGS: 185 16:30:49 -18.621219 0.0000 BFGS: 186 16:30:49 -18.621219 0.0000 BFGS: 187 16:30:49 -18.621219 0.0000 BFGS: 188 16:30:49 -18.621219 0.0000 Minimization converged after 188 steps. Maximum force component: 7.168157870718995e-09 eV/Angstrom Maximum stress component: 3.314332076350832e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.19625860e-01 0.00000000e+00 6.93190830e-01] [8.19625860e-01 2.94718776e-33 5.70639168e-01] [8.19625860e-01 5.00000000e-01 1.93190830e-01] [3.19625860e-01 5.00000000e-01 7.06391683e-02] [4.37524050e-01 2.50000000e-01 3.81914999e-01] [4.37524050e-01 7.50000000e-01 3.81914999e-01] [9.37524050e-01 7.50000000e-01 8.81914999e-01] [9.37524050e-01 2.50000000e-01 8.81914999e-01] [1.08750901e-02 7.07325063e-33 7.58475874e-01] [5.10875090e-01 2.35775021e-33 5.05354125e-01] [1.08750901e-02 5.00000000e-01 5.35412475e-03] [5.10875090e-01 5.00000000e-01 2.58475874e-01]] cellpar = Cell([[4.890190491168856, -1.1139992964587416e-17, -0.6161147482555995], [1.3404650148297303e-18, 5.22784457218988, -3.860952697177349e-17], [0.8667003747837675, -4.328203123427787e-17, 6.879124289215625]]) forces = [[-7.16815787e-09 1.30973001e-26 1.44989126e-09] [ 6.58032223e-09 -1.51006600e-26 -8.10360417e-10] [-2.42568502e-10 2.63555330e-26 -4.33471364e-09] [ 4.73423429e-10 -4.66296721e-27 5.46768710e-10] [-1.27557928e-09 2.35261660e-09 -7.56661889e-10] [-1.27557928e-09 -2.35261660e-09 -7.56661889e-10] [ 2.05655086e-09 -6.27361274e-10 -1.50354888e-10] [ 2.05655086e-09 6.27361274e-10 -1.50354888e-10] [ 3.74537902e-10 -1.85021116e-26 2.93860624e-09] [-9.85814216e-10 -2.61831038e-29 5.08555927e-10] [-1.45901390e-09 1.13905270e-26 -1.18090733e-09] [ 8.65328183e-10 -1.85527503e-26 2.69619250e-09]] stress = [-1.90115472e-11 3.11584835e-11 3.31433208e-11 -6.31267359e-30 2.25033748e-11 1.38075502e-29] energy per atom = -1.5517682135850215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_6_2a2b2c_2a2b, while relaxed is A2B_oI12_46_ab_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.