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