element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 18:58:23 -26.692873 1.4196 BFGS: 1 18:58:23 -26.938547 1.3159 BFGS: 2 18:58:23 -27.480581 1.3292 BFGS: 3 18:58:23 -27.925801 1.3868 BFGS: 4 18:58:23 -28.282218 1.4266 BFGS: 5 18:58:23 -28.575205 1.4486 BFGS: 6 18:58:23 -28.815035 1.4531 BFGS: 7 18:58:23 -29.005219 1.4437 BFGS: 8 18:58:23 -29.149733 1.4226 BFGS: 9 18:58:23 -29.256781 1.3921 BFGS: 10 18:58:23 -29.337727 1.3537 BFGS: 11 18:58:23 -29.403729 1.3115 BFGS: 12 18:58:23 -29.463288 1.2684 BFGS: 13 18:58:23 -29.521075 1.2258 BFGS: 14 18:58:23 -29.579143 1.1844 BFGS: 15 18:58:23 -29.638204 1.1447 BFGS: 16 18:58:23 -29.698374 1.1068 BFGS: 17 18:58:23 -29.759516 1.0708 BFGS: 18 18:58:23 -29.821401 1.0368 BFGS: 19 18:58:23 -29.883777 1.0048 BFGS: 20 18:58:23 -29.946398 0.9746 BFGS: 21 18:58:23 -30.009040 0.9462 BFGS: 22 18:58:23 -30.071504 0.9193 BFGS: 23 18:58:23 -30.133567 0.8929 BFGS: 24 18:58:23 -30.195208 0.8680 BFGS: 25 18:58:23 -30.256283 0.8444 BFGS: 26 18:58:23 -30.316675 0.8221 BFGS: 27 18:58:23 -30.376283 0.8009 BFGS: 28 18:58:23 -30.435018 0.7807 BFGS: 29 18:58:23 -30.492805 0.7614 BFGS: 30 18:58:23 -30.549577 0.7430 BFGS: 31 18:58:23 -30.605278 0.7252 BFGS: 32 18:58:23 -30.659859 0.7082 BFGS: 33 18:58:23 -30.713281 0.6917 BFGS: 34 18:58:23 -30.765509 0.6758 BFGS: 35 18:58:23 -30.816519 0.6604 BFGS: 36 18:58:23 -30.866297 0.6455 BFGS: 37 18:58:23 -30.914820 0.6311 BFGS: 38 18:58:23 -30.962077 0.6170 BFGS: 39 18:58:23 -31.008059 0.6032 BFGS: 40 18:58:23 -31.052764 0.5897 BFGS: 41 18:58:23 -31.096200 0.5767 BFGS: 42 18:58:23 -31.138366 0.5639 BFGS: 43 18:58:23 -31.179265 0.5514 BFGS: 44 18:58:23 -31.218902 0.5391 BFGS: 45 18:58:23 -31.257283 0.5271 BFGS: 46 18:58:23 -31.294417 0.5152 BFGS: 47 18:58:23 -31.330311 0.5036 BFGS: 48 18:58:23 -31.364974 0.4921 BFGS: 49 18:58:23 -31.398417 0.4809 BFGS: 50 18:58:23 -31.430650 0.4698 BFGS: 51 18:58:23 -31.461686 0.4590 BFGS: 52 18:58:23 -31.491539 0.4483 BFGS: 53 18:58:23 -31.520222 0.4378 BFGS: 54 18:58:23 -31.547751 0.4274 BFGS: 55 18:58:23 -31.574145 0.4172 BFGS: 56 18:58:23 -31.599421 0.4072 BFGS: 57 18:58:23 -31.623599 0.3974 BFGS: 58 18:58:23 -31.646702 0.3877 BFGS: 59 18:58:23 -31.668751 0.3782 BFGS: 60 18:58:23 -31.689771 0.3688 BFGS: 61 18:58:23 -31.709788 0.3596 BFGS: 62 18:58:23 -31.728826 0.3506 BFGS: 63 18:58:23 -31.746922 0.3416 BFGS: 64 18:58:23 -31.764113 0.3333 BFGS: 65 18:58:23 -31.780473 0.3263 BFGS: 66 18:58:23 -31.796037 0.3193 BFGS: 67 18:58:23 -31.810841 0.3125 BFGS: 68 18:58:23 -31.824917 0.3058 BFGS: 69 18:58:23 -31.838301 0.2992 BFGS: 70 18:58:23 -31.851024 0.2928 BFGS: 71 18:58:23 -31.863119 0.2865 BFGS: 72 18:58:23 -31.874617 0.2803 BFGS: 73 18:58:23 -31.885547 0.2742 BFGS: 74 18:58:23 -31.895938 0.2683 BFGS: 75 18:58:23 -31.905820 0.2625 BFGS: 76 18:58:23 -31.915218 0.2568 BFGS: 77 18:58:23 -31.924158 0.2512 BFGS: 78 18:58:23 -31.932666 0.2457 BFGS: 79 18:58:23 -31.940766 0.2404 BFGS: 80 18:58:23 -31.948481 0.2351 BFGS: 81 18:58:23 -31.955812 0.2290 BFGS: 82 18:58:23 -31.962731 0.2222 BFGS: 83 18:58:23 -31.969247 0.2154 BFGS: 84 18:58:23 -31.975388 0.2088 BFGS: 85 18:58:23 -31.981182 0.2024 BFGS: 86 18:58:23 -31.986653 0.1960 BFGS: 87 18:58:23 -31.991827 0.1898 BFGS: 88 18:58:23 -31.996727 0.1898 BFGS: 89 18:58:23 -32.001378 0.1937 BFGS: 90 18:58:23 -32.005803 0.1974 BFGS: 91 18:58:23 -32.010023 0.2008 BFGS: 92 18:58:23 -32.014063 0.2041 BFGS: 93 18:58:23 -32.017942 0.2072 BFGS: 94 18:58:23 -32.021684 0.2101 BFGS: 95 18:58:23 -32.025310 0.2128 BFGS: 96 18:58:23 -32.028841 0.2153 BFGS: 97 18:58:23 -32.032298 0.2175 BFGS: 98 18:58:23 -32.035702 0.2196 BFGS: 99 18:58:23 -32.039074 0.2214 BFGS: 100 18:58:23 -32.042433 0.2231 BFGS: 101 18:58:23 -32.045800 0.2245 BFGS: 102 18:58:23 -32.049204 0.2255 BFGS: 103 18:58:23 -32.052641 0.2264 BFGS: 104 18:58:23 -32.056146 0.2268 BFGS: 105 18:58:23 -32.059689 0.2269 BFGS: 106 18:58:23 -32.063265 0.2268 BFGS: 107 18:58:23 -32.066876 0.2265 BFGS: 108 18:58:23 -32.070521 0.2259 BFGS: 109 18:58:23 -32.074202 0.2252 BFGS: 110 18:58:23 -32.077918 0.2243 BFGS: 111 18:58:23 -32.081667 0.2232 BFGS: 112 18:58:23 -32.085450 0.2219 BFGS: 113 18:58:23 -32.089263 0.2205 BFGS: 114 18:58:23 -32.093105 0.2189 BFGS: 115 18:58:23 -32.096974 0.2172 BFGS: 116 18:58:23 -32.100868 0.2153 BFGS: 117 18:58:23 -32.104783 0.2133 BFGS: 118 18:58:24 -32.108718 0.2112 BFGS: 119 18:58:24 -32.112668 0.2089 BFGS: 120 18:58:24 -32.116632 0.2066 BFGS: 121 18:58:24 -32.120605 0.2041 BFGS: 122 18:58:24 -32.124585 0.2014 BFGS: 123 18:58:24 -32.128568 0.1987 BFGS: 124 18:58:24 -32.132551 0.1959 BFGS: 125 18:58:24 -32.136530 0.1929 BFGS: 126 18:58:24 -32.140501 0.1898 BFGS: 127 18:58:24 -32.144460 0.1867 BFGS: 128 18:58:24 -32.148404 0.1834 BFGS: 129 18:58:24 -32.152329 0.1800 BFGS: 130 18:58:24 -32.156230 0.1765 BFGS: 131 18:58:24 -32.160105 0.1729 BFGS: 132 18:58:24 -32.163948 0.1692 BFGS: 133 18:58:24 -32.167756 0.1654 BFGS: 134 18:58:24 -32.171524 0.1614 BFGS: 135 18:58:24 -32.175249 0.1574 BFGS: 136 18:58:24 -32.178926 0.1533 BFGS: 137 18:58:24 -32.182551 0.1491 BFGS: 138 18:58:24 -32.186120 0.1448 BFGS: 139 18:58:24 -32.189629 0.1403 BFGS: 140 18:58:24 -32.193111 0.1358 BFGS: 141 18:58:24 -32.196437 0.1314 BFGS: 142 18:58:24 -32.199609 0.1272 BFGS: 143 18:58:24 -32.202745 0.1229 BFGS: 144 18:58:24 -32.205842 0.1186 BFGS: 145 18:58:24 -32.208900 0.1141 BFGS: 146 18:58:24 -32.211918 0.1095 BFGS: 147 18:58:24 -32.214895 0.1048 BFGS: 148 18:58:24 -32.217830 0.1001 BFGS: 149 18:58:24 -32.220723 0.0952 BFGS: 150 18:58:24 -32.223573 0.0902 BFGS: 151 18:58:24 -32.226380 0.0851 BFGS: 152 18:58:24 -32.229144 0.0799 BFGS: 153 18:58:24 -32.231866 0.0746 BFGS: 154 18:58:24 -32.234546 0.0691 BFGS: 155 18:58:24 -32.237186 0.0636 BFGS: 156 18:58:24 -32.239788 0.0579 BFGS: 157 18:58:24 -32.242354 0.0520 BFGS: 158 18:58:24 -32.244886 0.0460 BFGS: 159 18:58:24 -32.247388 0.0399 BFGS: 160 18:58:24 -32.249864 0.0411 BFGS: 161 18:58:24 -32.252317 0.0421 BFGS: 162 18:58:24 -32.254752 0.0424 BFGS: 163 18:58:24 -32.257172 0.0416 BFGS: 164 18:58:24 -32.259575 0.0388 BFGS: 165 18:58:24 -32.261881 0.0320 BFGS: 166 18:58:24 -32.263330 0.0312 BFGS: 167 18:58:24 -32.264250 0.0271 BFGS: 168 18:58:24 -32.265037 0.0226 BFGS: 169 18:58:24 -32.265704 0.0182 BFGS: 170 18:58:24 -32.266271 0.0141 BFGS: 171 18:58:24 -32.266743 0.0100 BFGS: 172 18:58:24 -32.267128 0.0091 BFGS: 173 18:58:24 -32.267435 0.0106 BFGS: 174 18:58:24 -32.267672 0.0118 BFGS: 175 18:58:24 -32.267850 0.0125 BFGS: 176 18:58:24 -32.267981 0.0126 BFGS: 177 18:58:24 -32.268082 0.0119 BFGS: 178 18:58:24 -32.268177 0.0109 BFGS: 179 18:58:24 -32.268288 0.0107 BFGS: 180 18:58:24 -32.268388 0.0079 BFGS: 181 18:58:24 -32.268437 0.0040 BFGS: 182 18:58:24 -32.268444 0.0028 BFGS: 183 18:58:24 -32.268446 0.0022 BFGS: 184 18:58:24 -32.268447 0.0012 BFGS: 185 18:58:24 -32.268448 0.0003 BFGS: 186 18:58:24 -32.268449 0.0001 BFGS: 187 18:58:24 -32.268449 0.0001 BFGS: 188 18:58:24 -32.268449 0.0001 BFGS: 189 18:58:24 -32.268449 0.0000 BFGS: 190 18:58:24 -32.268449 0.0000 BFGS: 191 18:58:24 -32.268449 0.0000 BFGS: 192 18:58:24 -32.268449 0.0000 BFGS: 193 18:58:24 -32.268449 0.0000 BFGS: 194 18:58:24 -32.268449 0.0000 Minimization converged after 194 steps. Maximum force component: 1.3787409100420998e-09 eV/Angstrom Maximum stress component: 5.12674686274657e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 8.56553711e-35] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [6.83091010e-01 7.70294101e-34 7.48941430e-37] [3.16908990e-01 7.70233858e-34 0.00000000e+00] [0.00000000e+00 6.83091010e-01 6.85242969e-35] [0.00000000e+00 3.16908990e-01 1.02786445e-34] [8.16908990e-01 5.00000000e-01 0.00000000e+00] [1.83091010e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.16908990e-01 1.02786445e-34] [5.00000000e-01 1.83091010e-01 0.00000000e+00] [6.45281690e-01 1.45281690e-01 9.42956932e-01] [3.54718310e-01 8.54718310e-01 9.42956932e-01] [8.54718310e-01 6.45281690e-01 9.42956932e-01] [1.45281690e-01 3.54718310e-01 9.42956932e-01] [3.54718310e-01 1.45281690e-01 5.70430682e-02] [6.45281690e-01 8.54718310e-01 5.70430682e-02] [1.45281690e-01 6.45281690e-01 5.70430682e-02] [8.54718310e-01 3.54718310e-01 5.70430682e-02]] cellpar = Cell([[10.13864832762882, 6.389971279600737e-36, 1.8057235761453225e-39], [7.528780074120849e-37, 10.138648327628811, -8.085738178035872e-19], [7.210395669008904e-38, -3.1243834132488623e-19, 5.621159304113153]]) forces = [[ 1.01746036e-67 1.37465338e-30 -2.59823017e-32] [-4.99873956e-31 -7.70219977e-51 1.38572276e-31] [-9.99747912e-31 -6.30099816e-67 -1.78058092e-70] [-3.71197517e-68 -4.99873956e-31 3.98657671e-50] [ 7.81053056e-33 5.77664983e-51 -1.03929207e-31] [ 3.45371898e-32 -3.12421223e-32 6.92861378e-32] [-3.90526528e-33 3.12421223e-32 -5.19646033e-32] [-6.24842445e-32 -7.70219977e-51 1.38572276e-31] [ 5.29719882e-10 9.99747912e-31 4.15716827e-31] [-5.29719882e-10 -3.33860563e-46 -9.43446946e-50] [-9.99747912e-31 5.29719882e-10 -4.22460286e-29] [-3.93360571e-47 -5.29719882e-10 4.19688841e-29] [-5.29719882e-10 -7.49810934e-31 -4.15716827e-31] [ 5.29719882e-10 1.87452734e-31 4.15716827e-31] [ 9.99747912e-31 -5.29719882e-10 4.22460286e-29] [ 3.93360571e-47 5.29719882e-10 -4.18303118e-29] [-1.37874091e-09 -1.37874091e-09 -1.04882879e-09] [ 1.37874091e-09 1.37874091e-09 -1.04882879e-09] [ 1.37874091e-09 -1.37874091e-09 -1.04882879e-09] [-1.37874091e-09 1.37874091e-09 -1.04882879e-09] [ 1.37874091e-09 -1.37874091e-09 1.04882879e-09] [-1.37874091e-09 1.37874091e-09 1.04882879e-09] [-1.37874091e-09 -1.37874091e-09 1.04882879e-09] [ 1.37874091e-09 1.37874091e-09 1.04882879e-09]] stress = [ 1.10192641e-12 1.10192641e-12 -5.12674686e-12 -5.45739774e-30 -3.43493481e-50 4.99059332e-66] energy per atom = -1.344518694220076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0