element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 17:12:32 -364.695449 1.058232 BFGS: 1 17:12:32 -364.928725 0.614339 BFGS: 2 17:12:32 -365.056875 0.273366 BFGS: 3 17:12:32 -365.066309 0.249414 BFGS: 4 17:12:32 -365.070453 0.225199 BFGS: 5 17:12:32 -365.073794 0.205367 BFGS: 6 17:12:32 -365.083542 0.173264 BFGS: 7 17:12:33 -365.095675 0.208646 BFGS: 8 17:12:33 -365.106403 0.151602 BFGS: 9 17:12:33 -365.112133 0.089987 BFGS: 10 17:12:33 -365.113803 0.080243 BFGS: 11 17:12:33 -365.115433 0.053026 BFGS: 12 17:12:33 -365.116588 0.047068 BFGS: 13 17:12:33 -365.117097 0.018957 BFGS: 14 17:12:33 -365.117168 0.005843 BFGS: 15 17:12:33 -365.117173 0.004742 BFGS: 16 17:12:33 -365.117175 0.004426 BFGS: 17 17:12:33 -365.117180 0.003948 BFGS: 18 17:12:33 -365.117185 0.003706 BFGS: 19 17:12:33 -365.117191 0.004080 BFGS: 20 17:12:33 -365.117197 0.004319 BFGS: 21 17:12:33 -365.117208 0.003803 BFGS: 22 17:12:34 -365.117226 0.004359 BFGS: 23 17:12:34 -365.117251 0.005232 BFGS: 24 17:12:34 -365.117272 0.004427 BFGS: 25 17:12:34 -365.117283 0.003352 BFGS: 26 17:12:34 -365.117288 0.003788 BFGS: 27 17:12:34 -365.117291 0.003766 BFGS: 28 17:12:34 -365.117294 0.003617 BFGS: 29 17:12:34 -365.117299 0.004237 BFGS: 30 17:12:34 -365.117311 0.006103 BFGS: 31 17:12:34 -365.117344 0.009724 BFGS: 32 17:12:34 -365.117488 0.021149 BFGS: 33 17:12:35 -365.118257 0.075950 BFGS: 34 17:12:35 -365.118114 0.126735 BFGS: 35 17:12:35 -365.119122 0.102459 BFGS: 36 17:12:35 -365.120380 0.109133 BFGS: 37 17:12:36 -365.129103 0.150489 BFGS: 38 17:12:36 -365.147881 0.169202 BFGS: 39 17:12:36 -365.178287 0.164073 BFGS: 40 17:12:36 -365.213008 0.146368 BFGS: 41 17:12:36 -365.246903 0.124303 BFGS: 42 17:12:37 -365.276492 0.105025 BFGS: 43 17:12:37 -365.302851 0.093962 BFGS: 44 17:12:37 -365.325805 0.105143 BFGS: 45 17:12:37 -365.345726 0.112206 BFGS: 46 17:12:38 -365.363077 0.115561 BFGS: 47 17:12:38 -365.378249 0.115819 BFGS: 48 17:12:38 -365.391841 0.116114 BFGS: 49 17:12:38 -365.404298 0.117245 BFGS: 50 17:12:39 -365.415825 0.117346 BFGS: 51 17:12:39 -365.426547 0.125439 BFGS: 52 17:12:39 -365.436625 0.131545 BFGS: 53 17:12:39 -365.446638 0.135111 BFGS: 54 17:12:40 -365.456626 0.148527 BFGS: 55 17:12:40 -365.466657 0.163751 BFGS: 56 17:12:40 -365.476650 0.179532 BFGS: 57 17:12:40 -365.486480 0.195517 BFGS: 58 17:12:40 -365.495748 0.211843 BFGS: 59 17:12:41 -365.504346 0.228763 BFGS: 60 17:12:41 -365.512231 0.247286 BFGS: 61 17:12:41 -365.519296 0.266092 BFGS: 62 17:12:41 -365.525522 0.285460 BFGS: 63 17:12:41 -365.530925 0.305098 BFGS: 64 17:12:41 -365.535606 0.324147 BFGS: 65 17:12:41 -365.539598 0.342243 BFGS: 66 17:12:42 -365.542990 0.359953 BFGS: 67 17:12:42 -365.545707 0.377302 BFGS: 68 17:12:42 -365.547967 0.393203 BFGS: 69 17:12:42 -365.549648 0.414055 BFGS: 70 17:12:42 -365.550605 0.426587 BFGS: 71 17:12:43 -365.551018 0.442788 BFGS: 72 17:12:43 -365.551203 0.447884 BFGS: 73 17:12:43 -365.551302 0.454502 BFGS: 74 17:12:44 -365.551312 0.454012 BFGS: 75 17:12:44 -365.551316 0.452924 BFGS: 76 17:12:45 -365.551318 0.452432 BFGS: 77 17:12:46 -365.551320 0.451518 BFGS: 78 17:12:46 -365.551321 0.451185 BFGS: 79 17:12:47 -365.551328 0.450045 BFGS: 80 17:12:48 -365.551343 0.448692 BFGS: 81 17:12:49 -365.551383 0.446327 BFGS: 82 17:12:49 -365.551485 0.442749 BFGS: 83 17:12:50 -365.551753 0.436910 BFGS: 84 17:12:50 -365.552448 0.427566 BFGS: 85 17:12:50 -365.554253 0.412412 BFGS: 86 17:12:50 -365.558858 0.388500 BFGS: 87 17:12:50 -365.570142 0.366386 BFGS: 88 17:12:50 -365.593390 0.336760 BFGS: 89 17:12:50 -365.613565 0.300965 BFGS: 90 17:12:50 -365.633098 0.263416 BFGS: 91 17:12:50 -365.651473 0.231046 BFGS: 92 17:12:51 -365.667909 0.194376 BFGS: 93 17:12:51 -365.681740 0.154549 BFGS: 94 17:12:51 -365.692490 0.112580 BFGS: 95 17:12:51 -365.699851 0.069199 BFGS: 96 17:12:51 -365.703633 0.024927 BFGS: 97 17:12:51 -365.704139 0.003481 BFGS: 98 17:12:51 -365.704142 0.001602 BFGS: 99 17:12:51 -365.704143 0.000095 BFGS: 100 17:12:51 -365.704143 0.000026 BFGS: 101 17:12:51 -365.704143 0.000003 BFGS: 102 17:12:51 -365.704143 0.000001 BFGS: 103 17:12:51 -365.704143 0.000000 BFGS: 104 17:12:52 -365.704143 0.000000 BFGS: 105 17:12:52 -365.704143 0.000000 BFGS: 106 17:12:52 -365.704143 0.000000 Minimization converged after 106 steps. Maximum force component: 3.880406436440869e-09 eV/Angstrom Maximum stress component: 1.456055207475269e-10 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 = [[8.11870378e-01 3.11870378e-01 0.00000000e+00] [1.88129622e-01 6.88129622e-01 0.00000000e+00] [3.11870378e-01 1.88129622e-01 2.22148538e-33] [6.88129622e-01 8.11870378e-01 1.03669318e-32] [8.11870378e-01 6.88129622e-01 5.00000000e-01] [1.88129622e-01 3.11870378e-01 5.00000000e-01] [3.11870378e-01 8.11870378e-01 5.00000000e-01] [6.88129622e-01 1.88129622e-01 5.00000000e-01] [8.47975850e-01 8.47975850e-01 2.50000000e-01] [1.52024150e-01 1.52024150e-01 2.50000000e-01] [8.47975850e-01 1.52024150e-01 7.50000000e-01] [1.52024150e-01 8.47975850e-01 7.50000000e-01] [3.47975850e-01 3.47975850e-01 7.50000000e-01] [6.52024150e-01 6.52024150e-01 7.50000000e-01] [3.47975850e-01 6.52024150e-01 2.50000000e-01] [6.52024150e-01 3.47975850e-01 2.50000000e-01] [1.77533506e-01 4.49546781e-02 5.37753395e-01] [8.22466494e-01 9.55045322e-01 5.37753395e-01] [4.49546781e-02 8.22466494e-01 4.62246605e-01] [9.55045322e-01 1.77533506e-01 4.62246605e-01] [1.77533506e-01 9.55045322e-01 3.77533948e-02] [8.22466494e-01 4.49546781e-02 3.77533948e-02] [4.49546781e-02 1.77533506e-01 9.62246605e-01] [9.55045322e-01 8.22466494e-01 9.62246605e-01] [6.77533506e-01 5.44954678e-01 3.77533948e-02] [3.22466494e-01 4.55045322e-01 3.77533948e-02] [5.44954678e-01 3.22466494e-01 9.62246605e-01] [4.55045322e-01 6.77533506e-01 9.62246605e-01] [6.77533506e-01 4.55045322e-01 5.37753395e-01] [3.22466494e-01 5.44954678e-01 5.37753395e-01] [5.44954678e-01 6.77533506e-01 4.62246605e-01] [4.55045322e-01 3.22466494e-01 4.62246605e-01] [6.18572478e-01 3.26763354e-01 4.37196812e-01] [3.81427522e-01 6.73236646e-01 4.37196812e-01] [3.26763354e-01 3.81427522e-01 5.62803188e-01] [6.73236646e-01 6.18572478e-01 5.62803188e-01] [6.18572478e-01 6.73236646e-01 9.37196812e-01] [3.81427522e-01 3.26763354e-01 9.37196812e-01] [3.26763354e-01 6.18572478e-01 6.28031880e-02] [6.73236646e-01 3.81427522e-01 6.28031880e-02] [1.18572478e-01 8.26763354e-01 9.37196812e-01] [8.81427522e-01 1.73236646e-01 9.37196812e-01] [8.26763354e-01 8.81427522e-01 6.28031880e-02] [1.73236646e-01 1.18572478e-01 6.28031880e-02] [1.18572478e-01 1.73236646e-01 4.37196812e-01] [8.81427522e-01 8.26763354e-01 4.37196812e-01] [8.26763354e-01 1.18572478e-01 5.62803188e-01] [1.73236646e-01 8.81427522e-01 5.62803188e-01]] cellpar = Cell([[9.76800441760314, 8.29520720577113e-36, 2.0762891831507903e-40], [9.693142702493078e-36, 9.768004417603148, -8.122432386202859e-17], [9.056377137135561e-39, -1.7692343187723086e-15, 8.322777018457199]]) forces = [[ 6.32033039e-10 6.32033039e-10 -5.25475190e-27] [-6.32033039e-10 -6.32033039e-10 5.25517507e-27] [ 6.32033039e-10 -6.32033039e-10 5.25557259e-27] [-6.32033039e-10 6.32033039e-10 -5.25485449e-27] [ 6.32033039e-10 -6.32033039e-10 5.25516224e-27] [-6.32033039e-10 6.32033039e-10 -5.25434156e-27] [ 6.32033039e-10 6.32033039e-10 -5.25454673e-27] [-6.32033039e-10 -6.32033039e-10 5.25557259e-27] [-1.44160131e-10 -1.44160131e-10 1.19874118e-27] [ 1.44160131e-10 1.44160131e-10 -1.20038256e-27] [-1.44160131e-10 1.44160131e-10 -1.19751015e-27] [ 1.44160131e-10 -1.44160131e-10 1.19668946e-27] [-1.44160131e-10 -1.44160131e-10 1.19915153e-27] [ 1.44160131e-10 1.44160131e-10 -1.19956187e-27] [-1.44160131e-10 1.44160131e-10 -1.19792049e-27] [ 1.44160131e-10 -1.44160131e-10 1.19709981e-27] [ 5.51706149e-10 -1.25287117e-10 -1.91974597e-09] [-5.51706149e-10 1.25287117e-10 -1.91974597e-09] [-1.25287117e-10 -5.51706149e-10 1.91974597e-09] [ 1.25287117e-10 5.51706149e-10 1.91974597e-09] [ 5.51706149e-10 1.25287117e-10 -1.91974597e-09] [-5.51706149e-10 -1.25287117e-10 -1.91974597e-09] [-1.25287117e-10 5.51706149e-10 1.91974597e-09] [ 1.25287117e-10 -5.51706149e-10 1.91974597e-09] [ 5.51706149e-10 -1.25287117e-10 -1.91974597e-09] [-5.51706149e-10 1.25287117e-10 -1.91974597e-09] [-1.25287117e-10 -5.51706149e-10 1.91974597e-09] [ 1.25287117e-10 5.51706149e-10 1.91974597e-09] [ 5.51706149e-10 1.25287117e-10 -1.91974597e-09] [-5.51706149e-10 -1.25287117e-10 -1.91974597e-09] [-1.25287117e-10 5.51706149e-10 1.91974597e-09] [ 1.25287117e-10 -5.51706149e-10 1.91974597e-09] [ 2.96209218e-09 -3.14602910e-09 -3.88040644e-09] [-2.96209218e-09 3.14602910e-09 -3.88040644e-09] [-3.14602910e-09 -2.96209218e-09 3.88040644e-09] [ 3.14602910e-09 2.96209218e-09 3.88040644e-09] [ 2.96209218e-09 3.14602910e-09 -3.88040644e-09] [-2.96209218e-09 -3.14602910e-09 -3.88040644e-09] [-3.14602910e-09 2.96209218e-09 3.88040644e-09] [ 3.14602910e-09 -2.96209218e-09 3.88040644e-09] [ 2.96209218e-09 -3.14602910e-09 -3.88040644e-09] [-2.96209218e-09 3.14602910e-09 -3.88040644e-09] [-3.14602910e-09 -2.96209218e-09 3.88040644e-09] [ 3.14602910e-09 2.96209218e-09 3.88040644e-09] [ 2.96209218e-09 3.14602910e-09 -3.88040644e-09] [-2.96209218e-09 -3.14602910e-09 -3.88040644e-09] [-3.14602910e-09 2.96209218e-09 3.88040644e-09] [ 3.14602910e-09 -2.96209218e-09 3.88040644e-09]] stress = [1.07089407e-11 1.07089407e-11 1.45605521e-10 3.52215469e-27 1.03371250e-49 1.03464594e-63] energy per atom = -7.6188363183977446 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0