element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_g3h_i Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3658', '0.41613968', '0.604288', '0.40137096', '0.80057512', '0.62764253', '0.1402553', '0.48117432'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.604288 0.395712 0.25 ] [0.40137096 0.59862904 0.25 ] [0.80057512 0.19942488 0.25 ] [0.8597447 0.48738723 0.48117432]] spacegroup = 163 cell = [[12.3658, 0, 0], [-6.1829, 10.709096938118, 0], [0, 0, 5.1459]] ========================================= Step Time Energy fmax BFGS: 0 16:35:48 -40.994136 3.1717 BFGS: 1 16:35:48 -42.326732 2.0708 BFGS: 2 16:35:48 -43.471465 1.1603 BFGS: 3 16:35:48 -44.237506 0.8890 BFGS: 4 16:35:48 -44.548333 0.7341 BFGS: 5 16:35:48 -44.709649 0.6181 BFGS: 6 16:35:48 -44.941184 0.5913 BFGS: 7 16:35:48 -44.983415 0.5939 BFGS: 8 16:35:48 -45.062992 0.6232 BFGS: 9 16:35:48 -45.117672 0.6604 BFGS: 10 16:35:48 -45.162773 0.6888 BFGS: 11 16:35:48 -45.204895 0.7028 BFGS: 12 16:35:48 -45.246381 0.7058 BFGS: 13 16:35:48 -45.287644 0.7016 BFGS: 14 16:35:48 -45.328551 0.6930 BFGS: 15 16:35:48 -45.368789 0.6816 BFGS: 16 16:35:48 -45.408547 0.6682 BFGS: 17 16:35:48 -45.447521 0.6536 BFGS: 18 16:35:48 -45.485530 0.6383 BFGS: 19 16:35:48 -45.522422 0.6228 BFGS: 20 16:35:48 -45.558073 0.6072 BFGS: 21 16:35:48 -45.592497 0.5912 BFGS: 22 16:35:48 -45.625714 0.5754 BFGS: 23 16:35:48 -45.657715 0.5597 BFGS: 24 16:35:48 -45.688505 0.5442 BFGS: 25 16:35:48 -45.718104 0.5287 BFGS: 26 16:35:48 -45.746525 0.5130 BFGS: 27 16:35:48 -45.773811 0.4976 BFGS: 28 16:35:48 -45.800004 0.4824 BFGS: 29 16:35:48 -45.825148 0.4675 BFGS: 30 16:35:48 -45.849291 0.4528 BFGS: 31 16:35:48 -45.872481 0.4384 BFGS: 32 16:35:48 -45.894764 0.4242 BFGS: 33 16:35:48 -45.916188 0.4102 BFGS: 34 16:35:48 -45.936794 0.3963 BFGS: 35 16:35:48 -45.956643 0.3825 BFGS: 36 16:35:48 -45.975757 0.3688 BFGS: 37 16:35:48 -45.994179 0.3552 BFGS: 38 16:35:48 -46.011930 0.3418 BFGS: 39 16:35:48 -46.029042 0.3285 BFGS: 40 16:35:48 -46.045546 0.3154 BFGS: 41 16:35:48 -46.061474 0.3024 BFGS: 42 16:35:48 -46.076858 0.2896 BFGS: 43 16:35:48 -46.091728 0.2769 BFGS: 44 16:35:48 -46.106114 0.2644 BFGS: 45 16:35:48 -46.120044 0.2520 BFGS: 46 16:35:48 -46.133547 0.2397 BFGS: 47 16:35:48 -46.146663 0.2279 BFGS: 48 16:35:48 -46.159405 0.2163 BFGS: 49 16:35:48 -46.171794 0.2048 BFGS: 50 16:35:48 -46.183841 0.1980 BFGS: 51 16:35:48 -46.195613 0.1984 BFGS: 52 16:35:48 -46.207130 0.1987 BFGS: 53 16:35:48 -46.218412 0.1989 BFGS: 54 16:35:48 -46.229485 0.1990 BFGS: 55 16:35:48 -46.240399 0.1990 BFGS: 56 16:35:48 -46.251153 0.1989 BFGS: 57 16:35:48 -46.261756 0.1987 BFGS: 58 16:35:48 -46.272236 0.1985 BFGS: 59 16:35:48 -46.282621 0.1981 BFGS: 60 16:35:48 -46.292935 0.1977 BFGS: 61 16:35:48 -46.303203 0.1972 BFGS: 62 16:35:48 -46.313447 0.1967 BFGS: 63 16:35:48 -46.323692 0.1960 BFGS: 64 16:35:48 -46.333961 0.1953 BFGS: 65 16:35:48 -46.344278 0.1946 BFGS: 66 16:35:48 -46.354666 0.1937 BFGS: 67 16:35:48 -46.365152 0.1926 BFGS: 68 16:35:48 -46.375733 0.1914 BFGS: 69 16:35:48 -46.386439 0.1902 BFGS: 70 16:35:49 -46.397291 0.1890 BFGS: 71 16:35:49 -46.408331 0.1877 BFGS: 72 16:35:49 -46.419587 0.1863 BFGS: 73 16:35:49 -46.431118 0.1848 BFGS: 74 16:35:49 -46.442957 0.1833 BFGS: 75 16:35:49 -46.455139 0.1817 BFGS: 76 16:35:49 -46.467701 0.1800 BFGS: 77 16:35:49 -46.480681 0.1782 BFGS: 78 16:35:49 -46.494120 0.1763 BFGS: 79 16:35:49 -46.508059 0.1742 BFGS: 80 16:35:49 -46.522543 0.1721 BFGS: 81 16:35:49 -46.537615 0.1698 BFGS: 82 16:35:49 -46.553322 0.1673 BFGS: 83 16:35:49 -46.569708 0.1646 BFGS: 84 16:35:49 -46.586833 0.1633 BFGS: 85 16:35:49 -46.604743 0.1667 BFGS: 86 16:35:49 -46.623488 0.1699 BFGS: 87 16:35:49 -46.643112 0.1729 BFGS: 88 16:35:49 -46.663614 0.1756 BFGS: 89 16:35:49 -46.684954 0.1780 BFGS: 90 16:35:49 -46.707133 0.1827 BFGS: 91 16:35:49 -46.730128 0.1917 BFGS: 92 16:35:49 -46.753879 0.2006 BFGS: 93 16:35:49 -46.778268 0.2093 BFGS: 94 16:35:49 -46.803083 0.2180 BFGS: 95 16:35:49 -46.828078 0.2265 BFGS: 96 16:35:49 -46.851197 0.2341 BFGS: 97 16:35:49 -46.868946 0.2395 BFGS: 98 16:35:49 -46.881846 0.2398 BFGS: 99 16:35:49 -46.891430 0.2296 BFGS: 100 16:35:49 -46.898300 0.2147 BFGS: 101 16:35:49 -46.904110 0.2006 BFGS: 102 16:35:49 -46.909183 0.1870 BFGS: 103 16:35:49 -46.913526 0.1738 BFGS: 104 16:35:49 -46.917193 0.1611 BFGS: 105 16:35:49 -46.920262 0.1487 BFGS: 106 16:35:49 -46.922829 0.1367 BFGS: 107 16:35:49 -46.925022 0.1254 BFGS: 108 16:35:49 -46.926958 0.1171 BFGS: 109 16:35:49 -46.928782 0.1178 BFGS: 110 16:35:49 -46.930659 0.1178 BFGS: 111 16:35:49 -46.932777 0.1170 BFGS: 112 16:35:49 -46.935341 0.1155 BFGS: 113 16:35:49 -46.938579 0.1129 BFGS: 114 16:35:49 -46.942760 0.1091 BFGS: 115 16:35:49 -46.948240 0.1038 BFGS: 116 16:35:49 -46.955562 0.0963 BFGS: 117 16:35:49 -46.963933 0.1134 BFGS: 118 16:35:49 -46.970948 0.1298 BFGS: 119 16:35:49 -46.977385 0.1405 BFGS: 120 16:35:49 -46.983545 0.1472 BFGS: 121 16:35:49 -46.989553 0.1512 BFGS: 122 16:35:49 -46.995466 0.1530 BFGS: 123 16:35:49 -47.001308 0.1533 BFGS: 124 16:35:49 -47.007089 0.1524 BFGS: 125 16:35:49 -47.012810 0.1506 BFGS: 126 16:35:49 -47.018469 0.1480 BFGS: 127 16:35:49 -47.024059 0.1449 BFGS: 128 16:35:49 -47.029576 0.1454 BFGS: 129 16:35:49 -47.035011 0.1469 BFGS: 130 16:35:49 -47.040359 0.1475 BFGS: 131 16:35:49 -47.045606 0.1473 BFGS: 132 16:35:49 -47.050738 0.1462 BFGS: 133 16:35:49 -47.055749 0.1442 BFGS: 134 16:35:49 -47.060624 0.1413 BFGS: 135 16:35:49 -47.065367 0.1376 BFGS: 136 16:35:49 -47.069973 0.1334 BFGS: 137 16:35:49 -47.074440 0.1287 BFGS: 138 16:35:49 -47.078767 0.1236 BFGS: 139 16:35:49 -47.082953 0.1180 BFGS: 140 16:35:49 -47.086998 0.1122 BFGS: 141 16:35:49 -47.090903 0.1060 BFGS: 142 16:35:49 -47.094670 0.0995 BFGS: 143 16:35:49 -47.098302 0.0928 BFGS: 144 16:35:49 -47.101803 0.0858 BFGS: 145 16:35:49 -47.105178 0.0786 BFGS: 146 16:35:49 -47.108433 0.0713 BFGS: 147 16:35:49 -47.111579 0.0637 BFGS: 148 16:35:49 -47.114623 0.0637 BFGS: 149 16:35:49 -47.117578 0.0641 BFGS: 150 16:35:49 -47.120452 0.0644 BFGS: 151 16:35:49 -47.123270 0.0647 BFGS: 152 16:35:49 -47.126088 0.0651 BFGS: 153 16:35:49 -47.128933 0.0654 BFGS: 154 16:35:49 -47.131837 0.0654 BFGS: 155 16:35:49 -47.134835 0.0649 BFGS: 156 16:35:49 -47.137965 0.0637 BFGS: 157 16:35:49 -47.141264 0.0615 BFGS: 158 16:35:49 -47.144769 0.0574 BFGS: 159 16:35:49 -47.148191 0.0507 BFGS: 160 16:35:49 -47.150804 0.0490 BFGS: 161 16:35:49 -47.152861 0.0499 BFGS: 162 16:35:49 -47.154603 0.0460 BFGS: 163 16:35:49 -47.156203 0.0358 BFGS: 164 16:35:49 -47.157106 0.0261 BFGS: 165 16:35:49 -47.157735 0.0165 BFGS: 166 16:35:49 -47.158094 0.0070 BFGS: 167 16:35:49 -47.158161 0.0015 BFGS: 168 16:35:49 -47.158163 0.0013 BFGS: 169 16:35:49 -47.158164 0.0010 BFGS: 170 16:35:49 -47.158164 0.0007 BFGS: 171 16:35:49 -47.158164 0.0002 BFGS: 172 16:35:49 -47.158164 0.0001 BFGS: 173 16:35:49 -47.158164 0.0000 BFGS: 174 16:35:49 -47.158164 0.0000 BFGS: 175 16:35:49 -47.158164 0.0000 BFGS: 176 16:35:49 -47.158164 0.0000 BFGS: 177 16:35:49 -47.158164 0.0000 BFGS: 178 16:35:49 -47.158164 0.0000 BFGS: 179 16:35:49 -47.158164 0.0000 BFGS: 180 16:35:49 -47.158164 0.0000 BFGS: 181 16:35:49 -47.158164 0.0000 BFGS: 182 16:35:49 -47.158164 0.0000 Minimization converged after 182 steps. Maximum force component: 6.625322722733641e-09 eV/Angstrom Maximum stress component: 1.8491403256472365e-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 = [[5.00000000e-01 0.00000000e+00 7.40438858e-54] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.88628285e-01 4.11371715e-01 2.50000000e-01] [5.88628285e-01 1.77256571e-01 2.50000000e-01] [8.22743429e-01 4.11371715e-01 2.50000000e-01] [4.11371715e-01 5.88628285e-01 7.50000000e-01] [4.11371715e-01 8.22743429e-01 7.50000000e-01] [1.77256571e-01 5.88628285e-01 7.50000000e-01] [4.11410883e-01 5.88589117e-01 2.50000000e-01] [4.11410883e-01 8.22821766e-01 2.50000000e-01] [1.77178234e-01 5.88589117e-01 2.50000000e-01] [5.88589117e-01 4.11410883e-01 7.50000000e-01] [5.88589117e-01 1.77178234e-01 7.50000000e-01] [8.22821766e-01 4.11410883e-01 7.50000000e-01] [8.09143871e-01 1.90856129e-01 2.50000000e-01] [8.09143871e-01 6.18287743e-01 2.50000000e-01] [3.81712257e-01 1.90856129e-01 2.50000000e-01] [1.90856129e-01 8.09143871e-01 7.50000000e-01] [1.90856129e-01 3.81712257e-01 7.50000000e-01] [6.18287743e-01 8.09143871e-01 7.50000000e-01] [8.71059172e-01 4.56406607e-01 4.98382421e-01] [5.43593393e-01 4.14652566e-01 4.98382421e-01] [5.85347434e-01 1.28940828e-01 4.98382421e-01] [5.43593393e-01 1.28940828e-01 1.61757854e-03] [5.85347434e-01 4.56406607e-01 1.61757854e-03] [8.71059172e-01 4.14652566e-01 1.61757854e-03] [1.28940828e-01 5.43593393e-01 5.01617579e-01] [4.56406607e-01 5.85347434e-01 5.01617579e-01] [4.14652566e-01 8.71059172e-01 5.01617579e-01] [4.56406607e-01 8.71059172e-01 9.98382421e-01] [4.14652566e-01 5.43593393e-01 9.98382421e-01] [1.28940828e-01 5.85347434e-01 9.98382421e-01]] cellpar = Cell([[13.93989969936734, 5.806725039471711e-17, -1.9554919481648395e-37], [-6.96994984968367, 12.072307265859175, 6.713637664119976e-38], [3.993236595949019e-36, 2.252599565846846e-36, 5.640161659665169]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.04444631e-09 1.75771190e-09 -4.44930303e-30] [ 6.53632218e-26 -3.51542379e-09 1.48310101e-30] [ 3.04444631e-09 1.75771190e-09 1.48310101e-30] [ 3.04444631e-09 -1.75771190e-09 -3.52236490e-30] [ 3.48227085e-25 3.51542379e-09 -7.41550505e-31] [-3.04444631e-09 -1.75771190e-09 3.70775253e-31] [ 3.15903679e-09 -1.82387074e-09 3.70775253e-31] [-1.67691470e-25 3.64774149e-09 -9.25757658e-48] [-3.15903679e-09 -1.82387074e-09 7.41550505e-31] [-3.15903679e-09 1.82387074e-09 -7.41550505e-31] [ 1.67691470e-25 -3.64774149e-09 -3.70775253e-31] [ 3.15903679e-09 1.82387074e-09 -1.11232576e-30] [ 1.12926335e-10 -6.51980497e-11 -2.31734533e-32] [ 2.58064504e-27 1.30396099e-10 -4.63469066e-32] [-1.12926335e-10 -6.51980497e-11 -9.26938132e-32] [-1.12926335e-10 6.51980497e-11 9.26938132e-32] [-1.38412063e-26 -1.30396099e-10 1.39040720e-31] [ 1.12926335e-10 6.51980497e-11 -6.95203599e-32] [-1.95815441e-09 -2.42020361e-09 -6.62532272e-09] [ 3.07503501e-09 -4.85709657e-10 -6.62532272e-09] [-1.11688060e-09 2.90591326e-09 -6.62532272e-09] [ 1.11688060e-09 2.90591326e-09 6.62532272e-09] [ 1.95815441e-09 -2.42020361e-09 6.62532272e-09] [-3.07503501e-09 -4.85709657e-10 6.62532272e-09] [ 1.95815441e-09 2.42020361e-09 6.62532272e-09] [-3.07503501e-09 4.85709657e-10 6.62532272e-09] [ 1.11688060e-09 -2.90591326e-09 6.62532272e-09] [-1.11688060e-09 -2.90591326e-09 -6.62532272e-09] [-1.95815441e-09 2.42020361e-09 -6.62532272e-09] [ 3.07503501e-09 4.85709657e-10 -6.62532272e-09]] stress = [ 1.43979043e-11 1.43979043e-11 1.84914033e-11 7.24100118e-34 -7.87526793e-48 -6.44012303e-27] energy per atom = -1.3099490134986205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0