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 14:56:54 -15.932166 1.923946 BFGS: 1 14:56:54 -16.117709 1.704803 BFGS: 2 14:56:55 -16.364537 1.285076 BFGS: 3 14:56:55 -16.504490 0.853580 BFGS: 4 14:56:55 -16.563260 0.462600 BFGS: 5 14:56:55 -16.583934 0.378382 BFGS: 6 14:56:55 -16.616833 0.330475 BFGS: 7 14:56:55 -16.634830 0.387991 BFGS: 8 14:56:55 -16.652968 0.407597 BFGS: 9 14:56:55 -16.671979 0.341203 BFGS: 10 14:56:55 -16.697665 0.433143 BFGS: 11 14:56:55 -16.723286 0.497151 BFGS: 12 14:56:55 -16.746856 0.466869 BFGS: 13 14:56:55 -16.766507 0.388098 BFGS: 14 14:56:55 -16.782112 0.324670 BFGS: 15 14:56:55 -16.794646 0.266505 BFGS: 16 14:56:55 -16.805060 0.249146 BFGS: 17 14:56:55 -16.814475 0.225305 BFGS: 18 14:56:55 -16.824111 0.248935 BFGS: 19 14:56:55 -16.835562 0.292828 BFGS: 20 14:56:55 -16.848754 0.409369 BFGS: 21 14:56:55 -16.862635 0.504824 BFGS: 22 14:56:55 -16.876716 0.598649 BFGS: 23 14:56:55 -16.890824 0.681865 BFGS: 24 14:56:55 -16.904951 0.753017 BFGS: 25 14:56:55 -16.919207 0.807954 BFGS: 26 14:56:55 -16.933705 0.879344 BFGS: 27 14:56:55 -16.948829 0.942769 BFGS: 28 14:56:55 -16.965362 0.981015 BFGS: 29 14:56:55 -16.985489 0.954912 BFGS: 30 14:56:55 -17.012157 1.174910 BFGS: 31 14:56:55 -17.042573 1.274538 BFGS: 32 14:56:55 -17.103717 1.149260 BFGS: 33 14:56:55 -17.138748 0.993568 BFGS: 34 14:56:55 -17.163290 0.883766 BFGS: 35 14:56:55 -17.184892 0.798430 BFGS: 36 14:56:55 -17.205706 0.724473 BFGS: 37 14:56:55 -17.226603 0.655030 BFGS: 38 14:56:55 -17.247579 0.588215 BFGS: 39 14:56:55 -17.268572 0.563343 BFGS: 40 14:56:55 -17.289605 0.540756 BFGS: 41 14:56:55 -17.310696 0.515412 BFGS: 42 14:56:55 -17.331549 0.488911 BFGS: 43 14:56:55 -17.352169 0.461483 BFGS: 44 14:56:55 -17.372639 0.432704 BFGS: 45 14:56:55 -17.392848 0.402596 BFGS: 46 14:56:55 -17.412695 0.383473 BFGS: 47 14:56:55 -17.432167 0.367920 BFGS: 48 14:56:55 -17.451216 0.351222 BFGS: 49 14:56:55 -17.469823 0.333079 BFGS: 50 14:56:55 -17.487970 0.314908 BFGS: 51 14:56:55 -17.505805 0.311583 BFGS: 52 14:56:55 -17.523283 0.316303 BFGS: 53 14:56:55 -17.540438 0.332446 BFGS: 54 14:56:55 -17.557283 0.347076 BFGS: 55 14:56:55 -17.573842 0.359489 BFGS: 56 14:56:55 -17.590111 0.369660 BFGS: 57 14:56:55 -17.606106 0.377711 BFGS: 58 14:56:55 -17.621833 0.383587 BFGS: 59 14:56:55 -17.637316 0.387410 BFGS: 60 14:56:55 -17.652574 0.389202 BFGS: 61 14:56:55 -17.667637 0.389061 BFGS: 62 14:56:55 -17.682456 0.401968 BFGS: 63 14:56:55 -17.697084 0.419109 BFGS: 64 14:56:55 -17.711534 0.434364 BFGS: 65 14:56:55 -17.725798 0.447721 BFGS: 66 14:56:55 -17.739928 0.459388 BFGS: 67 14:56:55 -17.753968 0.469379 BFGS: 68 14:56:55 -17.767925 0.477611 BFGS: 69 14:56:55 -17.781854 0.484174 BFGS: 70 14:56:55 -17.795761 0.489191 BFGS: 71 14:56:55 -17.809734 0.492907 BFGS: 72 14:56:55 -17.823565 0.498620 BFGS: 73 14:56:55 -17.837427 0.502539 BFGS: 74 14:56:55 -17.851198 0.504829 BFGS: 75 14:56:55 -17.865648 0.504027 BFGS: 76 14:56:55 -17.879834 0.498734 BFGS: 77 14:56:55 -17.895655 0.485334 BFGS: 78 14:56:55 -17.909703 0.471877 BFGS: 79 14:56:55 -17.926360 0.445753 BFGS: 80 14:56:55 -17.941416 0.506916 BFGS: 81 14:56:55 -17.957725 0.541492 BFGS: 82 14:56:55 -17.974136 0.592136 BFGS: 83 14:56:55 -17.991092 0.632554 BFGS: 84 14:56:55 -18.008581 0.669520 BFGS: 85 14:56:55 -18.026893 0.697851 BFGS: 86 14:56:55 -18.046056 0.716982 BFGS: 87 14:56:55 -18.066246 0.756736 BFGS: 88 14:56:55 -18.087468 0.791576 BFGS: 89 14:56:55 -18.109624 0.812275 BFGS: 90 14:56:55 -18.134327 0.803439 BFGS: 91 14:56:55 -18.163866 0.738421 BFGS: 92 14:56:55 -18.206158 0.548046 BFGS: 93 14:56:55 -18.254370 0.627382 BFGS: 94 14:56:55 -18.301806 0.753448 BFGS: 95 14:56:55 -18.344886 0.682412 BFGS: 96 14:56:55 -18.378452 0.491702 BFGS: 97 14:56:55 -18.400121 0.280594 BFGS: 98 14:56:55 -18.411784 0.274425 BFGS: 99 14:56:55 -18.418189 0.279361 BFGS: 100 14:56:55 -18.425545 0.307591 BFGS: 101 14:56:55 -18.432805 0.331166 BFGS: 102 14:56:55 -18.444430 0.310519 BFGS: 103 14:56:55 -18.456383 0.435265 BFGS: 104 14:56:56 -18.468596 0.505689 BFGS: 105 14:56:56 -18.480767 0.514121 BFGS: 106 14:56:56 -18.492623 0.471798 BFGS: 107 14:56:56 -18.503732 0.397577 BFGS: 108 14:56:56 -18.513760 0.360810 BFGS: 109 14:56:56 -18.522514 0.310478 BFGS: 110 14:56:56 -18.530024 0.251675 BFGS: 111 14:56:56 -18.536613 0.242001 BFGS: 112 14:56:56 -18.542844 0.293208 BFGS: 113 14:56:56 -18.549435 0.369934 BFGS: 114 14:56:56 -18.557041 0.401299 BFGS: 115 14:56:56 -18.565545 0.341730 BFGS: 116 14:56:56 -18.572715 0.194966 BFGS: 117 14:56:56 -18.577826 0.196386 BFGS: 118 14:56:56 -18.583624 0.286895 BFGS: 119 14:56:56 -18.589230 0.393923 BFGS: 120 14:56:56 -18.594427 0.410970 BFGS: 121 14:56:56 -18.599256 0.376753 BFGS: 122 14:56:56 -18.603425 0.317309 BFGS: 123 14:56:56 -18.606832 0.243040 BFGS: 124 14:56:56 -18.609389 0.162222 BFGS: 125 14:56:56 -18.611151 0.090197 BFGS: 126 14:56:56 -18.612325 0.087891 BFGS: 127 14:56:56 -18.613161 0.079304 BFGS: 128 14:56:56 -18.614554 0.105872 BFGS: 129 14:56:56 -18.615535 0.088112 BFGS: 130 14:56:56 -18.616079 0.053899 BFGS: 131 14:56:56 -18.616382 0.045460 BFGS: 132 14:56:56 -18.616731 0.054953 BFGS: 133 14:56:56 -18.617122 0.059076 BFGS: 134 14:56:56 -18.617478 0.049955 BFGS: 135 14:56:56 -18.617798 0.047016 BFGS: 136 14:56:56 -18.618182 0.064872 BFGS: 137 14:56:56 -18.618700 0.088829 BFGS: 138 14:56:56 -18.619297 0.091605 BFGS: 139 14:56:56 -18.619811 0.059324 BFGS: 140 14:56:56 -18.620152 0.042790 BFGS: 141 14:56:56 -18.620394 0.047522 BFGS: 142 14:56:56 -18.620638 0.052956 BFGS: 143 14:56:56 -18.620866 0.044083 BFGS: 144 14:56:56 -18.621018 0.031748 BFGS: 145 14:56:56 -18.621095 0.021563 BFGS: 146 14:56:57 -18.621132 0.013449 BFGS: 147 14:56:57 -18.621152 0.008866 BFGS: 148 14:56:57 -18.621164 0.006361 BFGS: 149 14:56:57 -18.621173 0.007125 BFGS: 150 14:56:57 -18.621179 0.007280 BFGS: 151 14:56:57 -18.621184 0.005245 BFGS: 152 14:56:57 -18.621187 0.005478 BFGS: 153 14:56:57 -18.621190 0.004791 BFGS: 154 14:56:57 -18.621193 0.005378 BFGS: 155 14:56:57 -18.621199 0.006510 BFGS: 156 14:56:57 -18.621205 0.008556 BFGS: 157 14:56:57 -18.621211 0.007344 BFGS: 158 14:56:57 -18.621214 0.003936 BFGS: 159 14:56:57 -18.621216 0.003407 BFGS: 160 14:56:57 -18.621217 0.002867 BFGS: 161 14:56:57 -18.621217 0.002373 BFGS: 162 14:56:57 -18.621218 0.002185 BFGS: 163 14:56:57 -18.621218 0.001271 BFGS: 164 14:56:57 -18.621218 0.000705 BFGS: 165 14:56:57 -18.621219 0.000391 BFGS: 166 14:56:57 -18.621219 0.000193 BFGS: 167 14:56:57 -18.621219 0.000063 BFGS: 168 14:56:57 -18.621219 0.000039 BFGS: 169 14:56:57 -18.621219 0.000025 BFGS: 170 14:56:57 -18.621219 0.000018 BFGS: 171 14:56:57 -18.621219 0.000013 BFGS: 172 14:56:57 -18.621219 0.000007 BFGS: 173 14:56:57 -18.621219 0.000003 BFGS: 174 14:56:57 -18.621219 0.000002 BFGS: 175 14:56:57 -18.621219 0.000001 BFGS: 176 14:56:57 -18.621219 0.000001 BFGS: 177 14:56:57 -18.621219 0.000000 BFGS: 178 14:56:57 -18.621219 0.000000 BFGS: 179 14:56:57 -18.621219 0.000000 BFGS: 180 14:56:57 -18.621219 0.000000 BFGS: 181 14:56:57 -18.621219 0.000000 BFGS: 182 14:56:57 -18.621219 0.000000 BFGS: 183 14:56:57 -18.621219 0.000000 BFGS: 184 14:56:57 -18.621219 0.000000 BFGS: 185 14:56:57 -18.621219 0.000000 BFGS: 186 14:56:57 -18.621219 0.000000 BFGS: 187 14:56:57 -18.621219 0.000000 BFGS: 188 14:56:57 -18.621219 0.000000 Minimization converged after 188 steps. Maximum force component: 7.16815555150059e-09 eV/Angstrom Maximum stress component: 3.314342336399752e-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 0.00000000e+00 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 4.12606287e-33 7.58475874e-01] [5.10875090e-01 0.00000000e+00 5.05354125e-01] [1.08750901e-02 5.00000000e-01 5.35412475e-03] [5.10875090e-01 5.00000000e-01 2.58475874e-01]] cellpar = Cell([[4.8901904911688625, 8.020651507254892e-18, -0.6161147482555654], [2.2016427908726375e-18, 5.22784457218988, 1.745853786317207e-17], [0.8667003747837181, 3.1066017441711703e-17, 6.879124289215632]]) forces = [[-7.16815555e-09 -9.43745918e-27 1.44988480e-09] [ 6.58034878e-09 1.08720140e-26 -8.10376085e-10] [-2.42545050e-10 -1.89153817e-26 -4.33472769e-09] [ 4.73428751e-10 3.34897377e-27 5.46782530e-10] [-1.27558720e-09 2.35260219e-09 -7.56662871e-10] [-1.27558720e-09 -2.35260219e-09 -7.56662871e-10] [ 2.05656036e-09 -6.27338070e-10 -1.50360729e-10] [ 2.05656036e-09 6.27338070e-10 -1.50360729e-10] [ 3.74505390e-10 1.32800485e-26 2.93862085e-09] [-9.85814198e-10 1.36527480e-29 5.08581382e-10] [-1.45903739e-09 -8.18219181e-27 -1.18089573e-09] [ 8.65323996e-10 1.33189388e-26 2.69617792e-09]] stress = [-1.90115777e-11 3.11584193e-11 3.31434234e-11 -6.92892713e-27 2.25033503e-11 2.26781525e-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.