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 17:32:52 -40.994136 3.171691 BFGS: 1 17:32:53 -42.326732 2.070809 BFGS: 2 17:32:53 -43.471465 1.160295 BFGS: 3 17:32:53 -44.237506 0.889026 BFGS: 4 17:32:53 -44.548333 0.734091 BFGS: 5 17:32:53 -44.709649 0.618116 BFGS: 6 17:32:53 -44.941184 0.591285 BFGS: 7 17:32:53 -44.983415 0.593856 BFGS: 8 17:32:53 -45.062992 0.623212 BFGS: 9 17:32:53 -45.117672 0.660357 BFGS: 10 17:32:53 -45.162773 0.688794 BFGS: 11 17:32:53 -45.204895 0.702839 BFGS: 12 17:32:53 -45.246381 0.705816 BFGS: 13 17:32:53 -45.287644 0.701587 BFGS: 14 17:32:53 -45.328551 0.692964 BFGS: 15 17:32:53 -45.368789 0.681624 BFGS: 16 17:32:53 -45.408547 0.668221 BFGS: 17 17:32:53 -45.447521 0.653565 BFGS: 18 17:32:53 -45.485530 0.638278 BFGS: 19 17:32:53 -45.522422 0.622792 BFGS: 20 17:32:54 -45.558073 0.607208 BFGS: 21 17:32:54 -45.592497 0.591248 BFGS: 22 17:32:54 -45.625714 0.575403 BFGS: 23 17:32:54 -45.657715 0.559715 BFGS: 24 17:32:54 -45.688505 0.544219 BFGS: 25 17:32:54 -45.718104 0.528653 BFGS: 26 17:32:54 -45.746525 0.513011 BFGS: 27 17:32:54 -45.773811 0.497596 BFGS: 28 17:32:54 -45.800004 0.482421 BFGS: 29 17:32:54 -45.825148 0.467493 BFGS: 30 17:32:54 -45.849291 0.452811 BFGS: 31 17:32:54 -45.872481 0.438373 BFGS: 32 17:32:54 -45.894764 0.424172 BFGS: 33 17:32:54 -45.916188 0.410177 BFGS: 34 17:32:54 -45.936794 0.396293 BFGS: 35 17:32:54 -45.956643 0.382512 BFGS: 36 17:32:54 -45.975757 0.368806 BFGS: 37 17:32:54 -45.994179 0.355225 BFGS: 38 17:32:54 -46.011930 0.341793 BFGS: 39 17:32:54 -46.029042 0.328516 BFGS: 40 17:32:54 -46.045546 0.315393 BFGS: 41 17:32:54 -46.061474 0.302423 BFGS: 42 17:32:54 -46.076858 0.289602 BFGS: 43 17:32:54 -46.091728 0.276925 BFGS: 44 17:32:54 -46.106114 0.264388 BFGS: 45 17:32:54 -46.120044 0.251986 BFGS: 46 17:32:54 -46.133547 0.239714 BFGS: 47 17:32:55 -46.146663 0.227868 BFGS: 48 17:32:55 -46.159405 0.216281 BFGS: 49 17:32:55 -46.171794 0.204849 BFGS: 50 17:32:55 -46.183841 0.198036 BFGS: 51 17:32:55 -46.195613 0.198446 BFGS: 52 17:32:55 -46.207130 0.198743 BFGS: 53 17:32:55 -46.218412 0.198932 BFGS: 54 17:32:55 -46.229485 0.199019 BFGS: 55 17:32:55 -46.240399 0.199007 BFGS: 56 17:32:55 -46.251153 0.198909 BFGS: 57 17:32:55 -46.261756 0.198728 BFGS: 58 17:32:55 -46.272236 0.198466 BFGS: 59 17:32:55 -46.282621 0.198127 BFGS: 60 17:32:55 -46.292935 0.197713 BFGS: 61 17:32:55 -46.303203 0.197225 BFGS: 62 17:32:55 -46.313447 0.196666 BFGS: 63 17:32:55 -46.323692 0.196035 BFGS: 64 17:32:55 -46.333961 0.195335 BFGS: 65 17:32:55 -46.344278 0.194565 BFGS: 66 17:32:55 -46.354666 0.193694 BFGS: 67 17:32:55 -46.365152 0.192599 BFGS: 68 17:32:55 -46.375733 0.191448 BFGS: 69 17:32:55 -46.386439 0.190243 BFGS: 70 17:32:55 -46.397291 0.188981 BFGS: 71 17:32:55 -46.408331 0.187658 BFGS: 72 17:32:55 -46.419587 0.186270 BFGS: 73 17:32:55 -46.431118 0.184813 BFGS: 74 17:32:55 -46.442957 0.183280 BFGS: 75 17:32:55 -46.455139 0.181666 BFGS: 76 17:32:55 -46.467701 0.179964 BFGS: 77 17:32:55 -46.480681 0.178166 BFGS: 78 17:32:55 -46.494120 0.176259 BFGS: 79 17:32:55 -46.508059 0.174233 BFGS: 80 17:32:55 -46.522543 0.172071 BFGS: 81 17:32:55 -46.537615 0.169754 BFGS: 82 17:32:55 -46.553322 0.167258 BFGS: 83 17:32:55 -46.569708 0.164555 BFGS: 84 17:32:55 -46.586833 0.163326 BFGS: 85 17:32:55 -46.604743 0.166695 BFGS: 86 17:32:55 -46.623488 0.169892 BFGS: 87 17:32:55 -46.643112 0.172882 BFGS: 88 17:32:55 -46.663614 0.175619 BFGS: 89 17:32:55 -46.684954 0.178022 BFGS: 90 17:32:55 -46.707133 0.182678 BFGS: 91 17:32:55 -46.730128 0.191679 BFGS: 92 17:32:55 -46.753879 0.200565 BFGS: 93 17:32:55 -46.778268 0.209281 BFGS: 94 17:32:55 -46.803083 0.217977 BFGS: 95 17:32:55 -46.828078 0.226532 BFGS: 96 17:32:55 -46.851197 0.234109 BFGS: 97 17:32:55 -46.868946 0.239458 BFGS: 98 17:32:55 -46.881846 0.239797 BFGS: 99 17:32:55 -46.891430 0.229551 BFGS: 100 17:32:55 -46.898300 0.214707 BFGS: 101 17:32:55 -46.904110 0.200634 BFGS: 102 17:32:55 -46.909183 0.187013 BFGS: 103 17:32:55 -46.913526 0.173751 BFGS: 104 17:32:55 -46.917193 0.161084 BFGS: 105 17:32:55 -46.920262 0.148743 BFGS: 106 17:32:55 -46.922829 0.136716 BFGS: 107 17:32:55 -46.925022 0.125363 BFGS: 108 17:32:55 -46.926958 0.117126 BFGS: 109 17:32:55 -46.928782 0.117761 BFGS: 110 17:32:55 -46.930659 0.117762 BFGS: 111 17:32:55 -46.932777 0.117032 BFGS: 112 17:32:56 -46.935341 0.115455 BFGS: 113 17:32:56 -46.938579 0.112882 BFGS: 114 17:32:56 -46.942760 0.109101 BFGS: 115 17:32:56 -46.948240 0.103774 BFGS: 116 17:32:56 -46.955562 0.096288 BFGS: 117 17:32:56 -46.963933 0.113373 BFGS: 118 17:32:56 -46.970948 0.129818 BFGS: 119 17:32:56 -46.977385 0.140490 BFGS: 120 17:32:56 -46.983545 0.147233 BFGS: 121 17:32:56 -46.989553 0.151172 BFGS: 122 17:32:56 -46.995466 0.153038 BFGS: 123 17:32:57 -47.001308 0.153339 BFGS: 124 17:32:57 -47.007089 0.152436 BFGS: 125 17:32:57 -47.012810 0.150601 BFGS: 126 17:32:57 -47.018469 0.148038 BFGS: 127 17:32:57 -47.024059 0.144907 BFGS: 128 17:32:57 -47.029576 0.145406 BFGS: 129 17:32:57 -47.035011 0.146934 BFGS: 130 17:32:58 -47.040359 0.147543 BFGS: 131 17:32:58 -47.045606 0.147326 BFGS: 132 17:32:58 -47.050738 0.146247 BFGS: 133 17:32:59 -47.055749 0.144219 BFGS: 134 17:32:59 -47.060624 0.141266 BFGS: 135 17:32:59 -47.065367 0.137615 BFGS: 136 17:33:00 -47.069973 0.133400 BFGS: 137 17:33:00 -47.074440 0.128698 BFGS: 138 17:33:00 -47.078767 0.123562 BFGS: 139 17:33:00 -47.082953 0.118037 BFGS: 140 17:33:00 -47.086998 0.112163 BFGS: 141 17:33:01 -47.090903 0.105973 BFGS: 142 17:33:01 -47.094670 0.099500 BFGS: 143 17:33:01 -47.098302 0.092769 BFGS: 144 17:33:01 -47.101803 0.085805 BFGS: 145 17:33:01 -47.105178 0.078631 BFGS: 146 17:33:01 -47.108433 0.071266 BFGS: 147 17:33:02 -47.111579 0.063728 BFGS: 148 17:33:02 -47.114623 0.063696 BFGS: 149 17:33:02 -47.117578 0.064096 BFGS: 150 17:33:02 -47.120452 0.064382 BFGS: 151 17:33:02 -47.123270 0.064712 BFGS: 152 17:33:03 -47.126088 0.065132 BFGS: 153 17:33:03 -47.128933 0.065408 BFGS: 154 17:33:03 -47.131837 0.065390 BFGS: 155 17:33:04 -47.134835 0.064913 BFGS: 156 17:33:04 -47.137965 0.063739 BFGS: 157 17:33:04 -47.141264 0.061477 BFGS: 158 17:33:04 -47.144769 0.057408 BFGS: 159 17:33:04 -47.148191 0.050732 BFGS: 160 17:33:04 -47.150804 0.048976 BFGS: 161 17:33:05 -47.152861 0.049864 BFGS: 162 17:33:05 -47.154603 0.045959 BFGS: 163 17:33:05 -47.156203 0.035797 BFGS: 164 17:33:05 -47.157106 0.026066 BFGS: 165 17:33:05 -47.157735 0.016546 BFGS: 166 17:33:05 -47.158094 0.007009 BFGS: 167 17:33:05 -47.158161 0.001548 BFGS: 168 17:33:05 -47.158163 0.001252 BFGS: 169 17:33:05 -47.158164 0.000977 BFGS: 170 17:33:05 -47.158164 0.000742 BFGS: 171 17:33:06 -47.158164 0.000247 BFGS: 172 17:33:06 -47.158164 0.000108 BFGS: 173 17:33:06 -47.158164 0.000045 BFGS: 174 17:33:07 -47.158164 0.000020 BFGS: 175 17:33:07 -47.158164 0.000004 BFGS: 176 17:33:07 -47.158164 0.000004 BFGS: 177 17:33:08 -47.158164 0.000003 BFGS: 178 17:33:08 -47.158164 0.000002 BFGS: 179 17:33:08 -47.158164 0.000000 BFGS: 180 17:33:08 -47.158164 0.000000 BFGS: 181 17:33:09 -47.158164 0.000000 BFGS: 182 17:33:09 -47.158164 0.000000 Minimization converged after 182 steps. Maximum force component: 6.625320940016149e-09 eV/Angstrom Maximum stress component: 1.849163718850721e-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 6.66394972e-53] [1.00000000e+00 5.00000000e-01 3.03579932e-52] [5.00000000e-01 5.00000000e-01 3.40601875e-52] [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([[13.939899699367352, -1.5810667378909557e-17, 2.5341153934137477e-37], [-6.969949849683676, 12.072307265859186, 5.118095154514574e-37], [1.979345110927966e-37, -5.6837917325123784e-36, 5.6401616596651705]]) 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] [-3.04445230e-09 1.75771536e-09 5.93240404e-30] [ 2.26594044e-25 -3.51543071e-09 7.41550505e-30] [ 3.04445230e-09 1.75771536e-09 5.93240404e-30] [ 3.04445230e-09 -1.75771536e-09 3.70775253e-30] [-2.26594044e-25 3.51543071e-09 7.78628031e-30] [-3.04445230e-09 -1.75771536e-09 -1.85387626e-31] [ 3.15903705e-09 -1.82387089e-09 1.48310101e-30] [ 1.64598373e-25 3.64774178e-09 1.11232576e-30] [-3.15903705e-09 -1.82387089e-09 -7.41550505e-31] [-3.15903705e-09 1.82387089e-09 3.90384817e-47] [-1.64598373e-25 -3.64774178e-09 -1.48310101e-30] [ 3.15903705e-09 1.82387089e-09 7.41550505e-31] [ 1.12926305e-10 -6.51980324e-11 7.24170415e-33] [ 4.45338507e-27 1.30396065e-10 4.63469066e-32] [-1.12926305e-10 -6.51980324e-11 4.63469066e-32] [-1.12926305e-10 6.51980324e-11 9.26938132e-32] [-4.45338507e-27 -1.30396065e-10 -3.76568616e-32] [ 1.12926305e-10 6.51980324e-11 -4.99677587e-32] [-1.95813135e-09 -2.42019661e-09 -6.62532094e-09] [ 3.07501742e-09 -4.85693182e-10 -6.62532094e-09] [-1.11688608e-09 2.90588980e-09 -6.62532094e-09] [ 1.11688608e-09 2.90588980e-09 6.62532094e-09] [ 1.95813135e-09 -2.42019661e-09 6.62532094e-09] [-3.07501742e-09 -4.85693182e-10 6.62532094e-09] [ 1.95813135e-09 2.42019661e-09 6.62532094e-09] [-3.07501742e-09 4.85693182e-10 6.62532094e-09] [ 1.11688608e-09 -2.90588980e-09 6.62532094e-09] [-1.11688608e-09 -2.90588980e-09 -6.62532094e-09] [-1.95813135e-09 2.42019661e-09 -6.62532094e-09] [ 3.07501742e-09 4.85693182e-10 -6.62532094e-09]] stress = [ 1.43982170e-11 1.43982170e-11 1.84916372e-11 9.65466824e-34 -2.24115170e-48 4.77791755e-27] energy per atom = -1.3099490134986207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0