element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 16:10:08 -68.038234 1.744162 BFGS: 1 16:10:08 -69.167670 1.422683 BFGS: 2 16:10:08 -70.388608 0.764739 BFGS: 3 16:10:08 -70.635268 0.392760 BFGS: 4 16:10:09 -70.708850 0.364611 BFGS: 5 16:10:09 -70.830354 0.232114 BFGS: 6 16:10:09 -70.844004 0.213431 BFGS: 7 16:10:09 -70.867298 0.166187 BFGS: 8 16:10:09 -70.891602 0.212517 BFGS: 9 16:10:09 -70.917914 0.208601 BFGS: 10 16:10:09 -70.932928 0.148570 BFGS: 11 16:10:09 -70.941633 0.130530 BFGS: 12 16:10:09 -70.947706 0.088531 BFGS: 13 16:10:09 -70.953837 0.080624 BFGS: 14 16:10:09 -70.957848 0.092710 BFGS: 15 16:10:09 -70.960358 0.100841 BFGS: 16 16:10:09 -70.962773 0.105756 BFGS: 17 16:10:09 -70.965923 0.107954 BFGS: 18 16:10:10 -70.969801 0.106744 BFGS: 19 16:10:10 -70.974884 0.107266 BFGS: 20 16:10:10 -70.982283 0.149186 BFGS: 21 16:10:10 -70.991654 0.153683 BFGS: 22 16:10:10 -71.000082 0.107408 BFGS: 23 16:10:10 -71.004737 0.109815 BFGS: 24 16:10:10 -71.006736 0.114979 BFGS: 25 16:10:10 -71.008575 0.118977 BFGS: 26 16:10:10 -71.011014 0.121803 BFGS: 27 16:10:11 -71.014381 0.122259 BFGS: 28 16:10:11 -71.017838 0.118900 BFGS: 29 16:10:11 -71.021261 0.112848 BFGS: 30 16:10:11 -71.025269 0.106099 BFGS: 31 16:10:12 -71.029848 0.100373 BFGS: 32 16:10:12 -71.034877 0.097114 BFGS: 33 16:10:12 -71.040160 0.098932 BFGS: 34 16:10:12 -71.045505 0.097637 BFGS: 35 16:10:13 -71.050752 0.093958 BFGS: 36 16:10:13 -71.055785 0.088474 BFGS: 37 16:10:13 -71.060498 0.081793 BFGS: 38 16:10:13 -71.064873 0.076261 BFGS: 39 16:10:13 -71.068867 0.074975 BFGS: 40 16:10:13 -71.072496 0.080304 BFGS: 41 16:10:13 -71.075807 0.084032 BFGS: 42 16:10:14 -71.078874 0.086026 BFGS: 43 16:10:14 -71.081733 0.086174 BFGS: 44 16:10:14 -71.084437 0.084404 BFGS: 45 16:10:14 -71.087031 0.080593 BFGS: 46 16:10:14 -71.089565 0.074579 BFGS: 47 16:10:14 -71.092069 0.066052 BFGS: 48 16:10:15 -71.094560 0.062373 BFGS: 49 16:10:15 -71.097028 0.057561 BFGS: 50 16:10:15 -71.099336 0.041441 BFGS: 51 16:10:15 -71.100211 0.026159 BFGS: 52 16:10:16 -71.100863 0.015933 BFGS: 53 16:10:16 -71.100968 0.014686 BFGS: 54 16:10:16 -71.100993 0.014564 BFGS: 55 16:10:16 -71.101020 0.014692 BFGS: 56 16:10:16 -71.101072 0.014810 BFGS: 57 16:10:17 -71.101145 0.014774 BFGS: 58 16:10:17 -71.101252 0.015653 BFGS: 59 16:10:17 -71.101423 0.021959 BFGS: 60 16:10:17 -71.101750 0.028705 BFGS: 61 16:10:17 -71.102381 0.035010 BFGS: 62 16:10:17 -71.103231 0.036952 BFGS: 63 16:10:17 -71.104304 0.033309 BFGS: 64 16:10:18 -71.105200 0.023328 BFGS: 65 16:10:18 -71.105601 0.013961 BFGS: 66 16:10:18 -71.105687 0.009408 BFGS: 67 16:10:18 -71.105738 0.006059 BFGS: 68 16:10:18 -71.105763 0.004214 BFGS: 69 16:10:18 -71.105780 0.001631 BFGS: 70 16:10:18 -71.105783 0.000715 BFGS: 71 16:10:18 -71.105784 0.000253 BFGS: 72 16:10:19 -71.105784 0.000066 BFGS: 73 16:10:19 -71.105784 0.000019 BFGS: 74 16:10:19 -71.105784 0.000004 BFGS: 75 16:10:19 -71.105784 0.000000 BFGS: 76 16:10:19 -71.105784 0.000000 BFGS: 77 16:10:19 -71.105784 0.000000 BFGS: 78 16:10:19 -71.105784 0.000000 Minimization converged after 78 steps. Maximum force component: 7.385211398588247e-10 eV/Angstrom Maximum stress component: 2.2286206665469548e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.19278854e-01 4.19278854e-01 6.41890932e-01] [5.80721146e-01 5.80721146e-01 6.41890932e-01] [4.19278854e-01 5.80721146e-01 3.58109068e-01] [5.80721146e-01 4.19278854e-01 3.58109068e-01] [9.19278854e-01 9.19278854e-01 1.41890932e-01] [8.07211460e-02 8.07211460e-02 1.41890932e-01] [9.19278854e-01 8.07211460e-02 8.58109068e-01] [8.07211460e-02 9.19278854e-01 8.58109068e-01] [2.71483395e-01 2.71483395e-01 9.26217649e-01] [7.28516605e-01 7.28516605e-01 9.26217649e-01] [2.71483395e-01 7.28516605e-01 7.37823510e-02] [7.28516605e-01 2.71483395e-01 7.37823510e-02] [7.71483395e-01 7.71483395e-01 4.26217649e-01] [2.28516605e-01 2.28516605e-01 4.26217649e-01] [7.71483395e-01 2.28516605e-01 5.73782351e-01] [2.28516605e-01 7.71483395e-01 5.73782351e-01] [2.20466644e-01 9.20649861e-01 1.93886178e-01] [7.79533356e-01 7.93501393e-02 1.93886178e-01] [9.20649861e-01 7.79533356e-01 8.06113822e-01] [7.93501393e-02 2.20466644e-01 8.06113822e-01] [7.79533356e-01 9.20649861e-01 8.06113822e-01] [2.20466644e-01 7.93501393e-02 8.06113822e-01] [7.93501393e-02 7.79533356e-01 1.93886178e-01] [9.20649861e-01 2.20466644e-01 1.93886178e-01] [7.20466644e-01 4.20649861e-01 6.93886178e-01] [2.79533356e-01 5.79350139e-01 6.93886178e-01] [4.20649861e-01 2.79533356e-01 3.06113822e-01] [5.79350139e-01 7.20466644e-01 3.06113822e-01] [2.79533356e-01 4.20649861e-01 3.06113822e-01] [7.20466644e-01 5.79350139e-01 3.06113822e-01] [5.79350139e-01 2.79533356e-01 6.93886178e-01] [4.20649861e-01 7.20466644e-01 6.93886178e-01] [1.60216513e-01 0.00000000e+00 1.00000000e+00] [8.39783487e-01 0.00000000e+00 1.00000000e+00] [6.85555605e-17 8.39783487e-01 1.00000000e+00] [6.85555605e-17 1.60216513e-01 1.00000000e+00] [6.60216513e-01 5.00000000e-01 5.00000000e-01] [3.39783487e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.39783487e-01 5.00000000e-01] [5.00000000e-01 6.60216513e-01 5.00000000e-01] [2.98152453e-01 2.98152453e-01 2.30007916e-01] [7.01847547e-01 7.01847547e-01 2.30007916e-01] [2.98152453e-01 7.01847547e-01 7.69992084e-01] [7.01847547e-01 2.98152453e-01 7.69992084e-01] [7.98152453e-01 7.98152453e-01 7.30007916e-01] [2.01847547e-01 2.01847547e-01 7.30007916e-01] [7.98152453e-01 2.01847547e-01 2.69992084e-01] [2.01847547e-01 7.98152453e-01 2.69992084e-01]] cellpar = Cell([[12.841942497998536, -5.503852196527392e-36, -5.5028930398654235e-40], [3.472356396354872e-36, 12.84194249799854, -8.115366355412488e-20], [-7.044702342413567e-38, -2.9535320545396724e-20, 4.9532453999589565]]) forces = [[-3.12399571e-11 -3.12399571e-11 2.68710891e-11] [ 3.12399571e-11 3.12399571e-11 2.68710891e-11] [-3.12399571e-11 3.12399571e-11 -2.68710891e-11] [ 3.12399571e-11 -3.12399571e-11 -2.68710891e-11] [-3.12399571e-11 -3.12399571e-11 2.68710891e-11] [ 3.12399571e-11 3.12399571e-11 2.68710891e-11] [-3.12399571e-11 3.12399571e-11 -2.68710891e-11] [ 3.12399571e-11 -3.12399571e-11 -2.68710891e-11] [ 7.69897357e-11 7.69897357e-11 -3.57234733e-10] [-7.69897357e-11 -7.69897357e-11 -3.57234733e-10] [ 7.69897357e-11 -7.69897357e-11 3.57234733e-10] [-7.69897357e-11 7.69897357e-11 3.57234733e-10] [ 7.69897357e-11 7.69897357e-11 -3.57234733e-10] [-7.69897357e-11 -7.69897357e-11 -3.57234733e-10] [ 7.69897357e-11 -7.69897357e-11 3.57234733e-10] [-7.69897357e-11 7.69897357e-11 3.57234733e-10] [-8.78092281e-11 3.69681082e-10 -2.48414847e-10] [ 8.78092281e-11 -3.69681082e-10 -2.48414847e-10] [ 3.69681082e-10 8.78092281e-11 2.48414847e-10] [-3.69681082e-10 -8.78092281e-11 2.48414847e-10] [ 8.78092281e-11 3.69681082e-10 2.48414847e-10] [-8.78092281e-11 -3.69681082e-10 2.48414847e-10] [-3.69681082e-10 8.78092281e-11 -2.48414847e-10] [ 3.69681082e-10 -8.78092281e-11 -2.48414847e-10] [-8.78092281e-11 3.69681082e-10 -2.48414847e-10] [ 8.78092281e-11 -3.69681082e-10 -2.48414847e-10] [ 3.69681082e-10 8.78092281e-11 2.48414847e-10] [-3.69681082e-10 -8.78092281e-11 2.48414847e-10] [ 8.78092281e-11 3.69681082e-10 2.48414847e-10] [-8.78092281e-11 -3.69681082e-10 2.48414847e-10] [-3.69681082e-10 8.78092281e-11 -2.48414847e-10] [ 3.69681082e-10 -8.78092281e-11 -2.48414847e-10] [-7.38521140e-10 -6.33156649e-31 3.56475094e-50] [ 7.38521140e-10 1.18716872e-31 -6.10534633e-32] [-1.58289162e-31 7.38521140e-10 -4.59071046e-30] [-6.33156649e-31 -7.38521140e-10 4.54492036e-30] [-7.38521140e-10 -6.33156649e-31 6.10534633e-32] [ 7.38521140e-10 -3.16518408e-46 -3.16463249e-50] [-3.16578324e-31 7.38521140e-10 -4.54492036e-30] [-6.33156649e-31 -7.38521140e-10 4.54492036e-30] [ 4.23812030e-10 4.23812030e-10 1.75228016e-10] [-4.23812030e-10 -4.23812030e-10 1.75228016e-10] [ 4.23812030e-10 -4.23812030e-10 -1.75228016e-10] [-4.23812030e-10 4.23812030e-10 -1.75228016e-10] [ 4.23812030e-10 4.23812030e-10 1.75228016e-10] [-4.23812030e-10 -4.23812030e-10 1.75228016e-10] [ 4.23812030e-10 -4.23812030e-10 -1.75228016e-10] [-4.23812030e-10 4.23812030e-10 -1.75228016e-10]] stress = [-7.92558656e-12 -7.92558656e-12 -2.22862067e-11 1.73155995e-28 -3.87551917e-34 2.55952663e-51] energy per atom = -1.4813704989589631 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0