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 16:18:13 -26.692873 1.419593 BFGS: 1 16:18:13 -26.938547 1.315856 BFGS: 2 16:18:13 -27.480581 1.329212 BFGS: 3 16:18:13 -27.925801 1.386818 BFGS: 4 16:18:13 -28.282218 1.426593 BFGS: 5 16:18:13 -28.575205 1.448621 BFGS: 6 16:18:13 -28.815035 1.453116 BFGS: 7 16:18:13 -29.005219 1.443748 BFGS: 8 16:18:13 -29.149733 1.422557 BFGS: 9 16:18:13 -29.256781 1.392119 BFGS: 10 16:18:13 -29.337727 1.353747 BFGS: 11 16:18:13 -29.403729 1.311500 BFGS: 12 16:18:13 -29.463288 1.268402 BFGS: 13 16:18:13 -29.521075 1.225791 BFGS: 14 16:18:13 -29.579143 1.184411 BFGS: 15 16:18:13 -29.638204 1.144665 BFGS: 16 16:18:13 -29.698374 1.106768 BFGS: 17 16:18:13 -29.759516 1.070820 BFGS: 18 16:18:13 -29.821401 1.036841 BFGS: 19 16:18:13 -29.883777 1.004792 BFGS: 20 16:18:13 -29.946398 0.974601 BFGS: 21 16:18:13 -30.009040 0.946166 BFGS: 22 16:18:13 -30.071504 0.919310 BFGS: 23 16:18:13 -30.133567 0.892896 BFGS: 24 16:18:13 -30.195208 0.867980 BFGS: 25 16:18:13 -30.256283 0.844427 BFGS: 26 16:18:13 -30.316675 0.822111 BFGS: 27 16:18:13 -30.376283 0.800912 BFGS: 28 16:18:13 -30.435018 0.780721 BFGS: 29 16:18:13 -30.492805 0.761439 BFGS: 30 16:18:13 -30.549577 0.742975 BFGS: 31 16:18:13 -30.605278 0.725248 BFGS: 32 16:18:13 -30.659859 0.708185 BFGS: 33 16:18:13 -30.713281 0.691720 BFGS: 34 16:18:13 -30.765509 0.675793 BFGS: 35 16:18:13 -30.816519 0.660393 BFGS: 36 16:18:13 -30.866297 0.645535 BFGS: 37 16:18:13 -30.914820 0.631073 BFGS: 38 16:18:13 -30.962077 0.616970 BFGS: 39 16:18:13 -31.008059 0.603198 BFGS: 40 16:18:13 -31.052764 0.589728 BFGS: 41 16:18:13 -31.096200 0.576692 BFGS: 42 16:18:13 -31.138366 0.563928 BFGS: 43 16:18:13 -31.179265 0.551408 BFGS: 44 16:18:13 -31.218902 0.539122 BFGS: 45 16:18:13 -31.257283 0.527059 BFGS: 46 16:18:13 -31.294417 0.515210 BFGS: 47 16:18:13 -31.330311 0.503568 BFGS: 48 16:18:13 -31.364974 0.492127 BFGS: 49 16:18:13 -31.398417 0.480881 BFGS: 50 16:18:13 -31.430650 0.469825 BFGS: 51 16:18:13 -31.461686 0.458955 BFGS: 52 16:18:13 -31.491539 0.448267 BFGS: 53 16:18:13 -31.520222 0.437755 BFGS: 54 16:18:13 -31.547751 0.427418 BFGS: 55 16:18:13 -31.574145 0.417249 BFGS: 56 16:18:13 -31.599421 0.407248 BFGS: 57 16:18:13 -31.623599 0.397409 BFGS: 58 16:18:13 -31.646702 0.387730 BFGS: 59 16:18:13 -31.668751 0.378209 BFGS: 60 16:18:13 -31.689771 0.368843 BFGS: 61 16:18:14 -31.709788 0.359629 BFGS: 62 16:18:14 -31.728826 0.350565 BFGS: 63 16:18:14 -31.746922 0.341649 BFGS: 64 16:18:14 -31.764113 0.333347 BFGS: 65 16:18:14 -31.780473 0.326251 BFGS: 66 16:18:14 -31.796037 0.319291 BFGS: 67 16:18:14 -31.810841 0.312464 BFGS: 68 16:18:14 -31.824917 0.305769 BFGS: 69 16:18:14 -31.838301 0.299205 BFGS: 70 16:18:14 -31.851024 0.292770 BFGS: 71 16:18:14 -31.863119 0.286463 BFGS: 72 16:18:14 -31.874617 0.280280 BFGS: 73 16:18:14 -31.885547 0.274222 BFGS: 74 16:18:14 -31.895938 0.268286 BFGS: 75 16:18:14 -31.905820 0.262470 BFGS: 76 16:18:14 -31.915218 0.256772 BFGS: 77 16:18:14 -31.924158 0.251191 BFGS: 78 16:18:14 -31.932666 0.245724 BFGS: 79 16:18:14 -31.940766 0.240370 BFGS: 80 16:18:14 -31.948481 0.235126 BFGS: 81 16:18:14 -31.955812 0.228976 BFGS: 82 16:18:14 -31.962731 0.222164 BFGS: 83 16:18:14 -31.969247 0.215437 BFGS: 84 16:18:14 -31.975388 0.208843 BFGS: 85 16:18:14 -31.981182 0.202379 BFGS: 86 16:18:14 -31.986653 0.196041 BFGS: 87 16:18:14 -31.991827 0.189826 BFGS: 88 16:18:14 -31.996727 0.189754 BFGS: 89 16:18:14 -32.001378 0.193658 BFGS: 90 16:18:14 -32.005803 0.197355 BFGS: 91 16:18:14 -32.010023 0.200846 BFGS: 92 16:18:14 -32.014063 0.204135 BFGS: 93 16:18:14 -32.017942 0.207220 BFGS: 94 16:18:14 -32.021684 0.210103 BFGS: 95 16:18:14 -32.025310 0.212783 BFGS: 96 16:18:14 -32.028841 0.215258 BFGS: 97 16:18:14 -32.032298 0.217527 BFGS: 98 16:18:14 -32.035702 0.219588 BFGS: 99 16:18:14 -32.039074 0.221438 BFGS: 100 16:18:14 -32.042433 0.223074 BFGS: 101 16:18:14 -32.045800 0.224454 BFGS: 102 16:18:14 -32.049204 0.225533 BFGS: 103 16:18:14 -32.052641 0.226375 BFGS: 104 16:18:14 -32.056146 0.226788 BFGS: 105 16:18:14 -32.059689 0.226920 BFGS: 106 16:18:14 -32.063265 0.226809 BFGS: 107 16:18:14 -32.066876 0.226474 BFGS: 108 16:18:15 -32.070521 0.225929 BFGS: 109 16:18:15 -32.074202 0.225189 BFGS: 110 16:18:15 -32.077918 0.224263 BFGS: 111 16:18:15 -32.081667 0.223164 BFGS: 112 16:18:15 -32.085450 0.221898 BFGS: 113 16:18:15 -32.089263 0.220475 BFGS: 114 16:18:15 -32.093105 0.218900 BFGS: 115 16:18:15 -32.096974 0.217180 BFGS: 116 16:18:15 -32.100868 0.215319 BFGS: 117 16:18:15 -32.104783 0.213324 BFGS: 118 16:18:16 -32.108718 0.211197 BFGS: 119 16:18:16 -32.112668 0.208942 BFGS: 120 16:18:16 -32.116632 0.206563 BFGS: 121 16:18:16 -32.120605 0.204063 BFGS: 122 16:18:16 -32.124585 0.201445 BFGS: 123 16:18:16 -32.128568 0.198710 BFGS: 124 16:18:16 -32.132551 0.195862 BFGS: 125 16:18:16 -32.136530 0.192901 BFGS: 126 16:18:16 -32.140501 0.189830 BFGS: 127 16:18:16 -32.144460 0.186650 BFGS: 128 16:18:16 -32.148404 0.183363 BFGS: 129 16:18:16 -32.152329 0.179969 BFGS: 130 16:18:16 -32.156230 0.176470 BFGS: 131 16:18:16 -32.160105 0.172867 BFGS: 132 16:18:16 -32.163948 0.169160 BFGS: 133 16:18:16 -32.167756 0.165350 BFGS: 134 16:18:16 -32.171524 0.161437 BFGS: 135 16:18:16 -32.175249 0.157422 BFGS: 136 16:18:16 -32.178926 0.153304 BFGS: 137 16:18:16 -32.182551 0.149083 BFGS: 138 16:18:16 -32.186120 0.144759 BFGS: 139 16:18:16 -32.189629 0.140332 BFGS: 140 16:18:16 -32.193111 0.135799 BFGS: 141 16:18:16 -32.196437 0.131450 BFGS: 142 16:18:16 -32.199609 0.127232 BFGS: 143 16:18:17 -32.202745 0.122935 BFGS: 144 16:18:17 -32.205842 0.118553 BFGS: 145 16:18:17 -32.208900 0.114081 BFGS: 146 16:18:17 -32.211918 0.109515 BFGS: 147 16:18:17 -32.214895 0.104850 BFGS: 148 16:18:17 -32.217830 0.100082 BFGS: 149 16:18:17 -32.220723 0.095209 BFGS: 150 16:18:17 -32.223573 0.090226 BFGS: 151 16:18:17 -32.226380 0.085132 BFGS: 152 16:18:17 -32.229144 0.079921 BFGS: 153 16:18:17 -32.231866 0.074592 BFGS: 154 16:18:17 -32.234546 0.069141 BFGS: 155 16:18:17 -32.237186 0.063564 BFGS: 156 16:18:17 -32.239788 0.057859 BFGS: 157 16:18:17 -32.242354 0.052019 BFGS: 158 16:18:17 -32.244886 0.046039 BFGS: 159 16:18:17 -32.247388 0.039912 BFGS: 160 16:18:17 -32.249864 0.041083 BFGS: 161 16:18:18 -32.252317 0.042093 BFGS: 162 16:18:18 -32.254752 0.042400 BFGS: 163 16:18:18 -32.257172 0.041590 BFGS: 164 16:18:18 -32.259575 0.038780 BFGS: 165 16:18:18 -32.261881 0.031961 BFGS: 166 16:18:18 -32.263330 0.031236 BFGS: 167 16:18:18 -32.264250 0.027062 BFGS: 168 16:18:18 -32.265037 0.022550 BFGS: 169 16:18:18 -32.265704 0.018237 BFGS: 170 16:18:18 -32.266271 0.014065 BFGS: 171 16:18:18 -32.266743 0.010031 BFGS: 172 16:18:19 -32.267128 0.009058 BFGS: 173 16:18:19 -32.267435 0.010630 BFGS: 174 16:18:19 -32.267672 0.011781 BFGS: 175 16:18:19 -32.267850 0.012457 BFGS: 176 16:18:19 -32.267981 0.012561 BFGS: 177 16:18:19 -32.268082 0.011900 BFGS: 178 16:18:19 -32.268177 0.010876 BFGS: 179 16:18:19 -32.268288 0.010705 BFGS: 180 16:18:19 -32.268388 0.007887 BFGS: 181 16:18:19 -32.268437 0.003957 BFGS: 182 16:18:19 -32.268444 0.002806 BFGS: 183 16:18:19 -32.268446 0.002181 BFGS: 184 16:18:20 -32.268447 0.001223 BFGS: 185 16:18:20 -32.268448 0.000336 BFGS: 186 16:18:20 -32.268449 0.000104 BFGS: 187 16:18:20 -32.268449 0.000057 BFGS: 188 16:18:20 -32.268449 0.000056 BFGS: 189 16:18:20 -32.268449 0.000042 BFGS: 190 16:18:20 -32.268449 0.000013 BFGS: 191 16:18:20 -32.268449 0.000002 BFGS: 192 16:18:20 -32.268449 0.000000 BFGS: 193 16:18:20 -32.268449 0.000000 BFGS: 194 16:18:21 -32.268449 0.000000 Minimization converged after 194 steps. Maximum force component: 1.3787333393259932e-09 eV/Angstrom Maximum stress component: 5.126783659599829e-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 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.56966113e-35] [2.50000000e-01 7.50000000e-01 5.13932226e-35] [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 0.00000000e+00 4.60768952e-37] [3.16908990e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 6.83091010e-01 1.37048594e-34] [0.00000000e+00 3.16908990e-01 9.42209082e-35] [8.16908990e-01 5.00000000e-01 0.00000000e+00] [1.83091010e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.16908990e-01 0.00000000e+00] [5.00000000e-01 1.83091010e-01 2.99793799e-35] [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([[10.138648327628793, 6.757117595746336e-36, 1.8057235761369156e-39], [-1.6646029468072913e-36, 10.138648327628829, 1.1105198181628315e-18], [7.210395669008805e-38, 4.765826129244518e-19, 5.621159304113149]]) forces = [[ 8.38487615e-68 -4.99873956e-31 1.38572276e-31] [-3.92581311e-68 2.49936978e-31 1.38572276e-31] [ 3.55499953e-69 2.34973370e-50 2.77144551e-31] [ 3.04610692e-31 6.24842445e-32 6.84410679e-51] [ 1.28236346e-69 -7.81053056e-33 -8.55513349e-52] [-7.81053056e-33 -4.40575068e-51 -5.19646033e-32] [-3.90526528e-32 2.34315917e-32 -8.66076722e-33] [ 1.56210611e-32 -1.56210611e-32 -3.46430689e-32] [ 5.29724018e-10 3.53045827e-46 9.43454313e-50] [-5.29724018e-10 -3.53045827e-46 -9.43454313e-50] [-2.49936978e-31 5.29724018e-10 5.78838585e-29] [-2.65558039e-31 -5.29724018e-10 -5.82995753e-29] [-5.29724018e-10 4.99873956e-31 -3.95925770e-50] [ 5.29724018e-10 3.53039953e-46 -6.92861378e-32] [ 8.69721617e-47 -5.29724018e-10 -5.77452862e-29] [-8.69721617e-47 5.29724018e-10 5.85767199e-29] [-1.37873334e-09 -1.37873334e-09 -1.04883293e-09] [ 1.37873334e-09 1.37873334e-09 -1.04883293e-09] [ 1.37873334e-09 -1.37873334e-09 -1.04883293e-09] [-1.37873334e-09 1.37873334e-09 -1.04883293e-09] [ 1.37873334e-09 -1.37873334e-09 1.04883293e-09] [-1.37873334e-09 1.37873334e-09 1.04883293e-09] [-1.37873334e-09 -1.37873334e-09 1.04883293e-09] [ 1.37873334e-09 1.37873334e-09 1.04883293e-09]] stress = [ 1.10166533e-12 1.10166533e-12 -5.12678366e-12 8.33899943e-30 -2.16279077e-34 2.71177863e-52] energy per atom = -1.3445186942200769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0