element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1143', '1.2352283', '1.1008677', '0.8479227', '0.26915647', '0.61764058', '0.080012681'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.26915647 0.61764058 0.08001268] [0. 0.8479227 0.25 ]] spacegroup = 60 cell = [[4.1143, 0, 0], [0, 5.0821, 0], [0, 0, 4.5293]] ========================================= Step Time Energy fmax BFGS: 0 15:17:34 -92.774414 3.105123 BFGS: 1 15:17:34 -93.928526 3.557739 BFGS: 2 15:17:34 -95.105261 3.618925 BFGS: 3 15:17:34 -96.149370 3.113084 BFGS: 4 15:17:34 -97.027293 3.739914 BFGS: 5 15:17:34 -97.681057 4.157057 BFGS: 6 15:17:34 -98.262891 4.284035 BFGS: 7 15:17:34 -98.840505 4.226323 BFGS: 8 15:17:34 -99.411426 4.014052 BFGS: 9 15:17:34 -99.957630 3.671591 BFGS: 10 15:17:34 -100.460160 3.360950 BFGS: 11 15:17:34 -100.917361 3.058074 BFGS: 12 15:17:34 -101.325849 2.653455 BFGS: 13 15:17:34 -101.678260 2.212844 BFGS: 14 15:17:34 -101.976322 1.832355 BFGS: 15 15:17:34 -102.228368 1.783826 BFGS: 16 15:17:34 -102.445558 1.940715 BFGS: 17 15:17:34 -102.638054 2.045345 BFGS: 18 15:17:34 -102.813395 2.110093 BFGS: 19 15:17:34 -102.976599 2.144433 BFGS: 20 15:17:34 -103.130789 2.154332 BFGS: 21 15:17:34 -103.277621 2.146072 BFGS: 22 15:17:34 -103.417692 2.122565 BFGS: 23 15:17:34 -103.551389 2.086613 BFGS: 24 15:17:34 -103.678798 2.037923 BFGS: 25 15:17:34 -103.799920 1.972010 BFGS: 26 15:17:34 -103.914278 1.892676 BFGS: 27 15:17:34 -104.021637 1.801937 BFGS: 28 15:17:34 -104.122074 1.701098 BFGS: 29 15:17:34 -104.215896 1.589031 BFGS: 30 15:17:34 -104.303044 1.456422 BFGS: 31 15:17:34 -104.383952 1.318399 BFGS: 32 15:17:34 -104.459164 1.181707 BFGS: 33 15:17:34 -104.529637 1.183176 BFGS: 34 15:17:34 -104.596602 1.175401 BFGS: 35 15:17:34 -104.660811 1.158159 BFGS: 36 15:17:34 -104.723283 1.128979 BFGS: 37 15:17:34 -104.783755 1.092885 BFGS: 38 15:17:34 -104.842082 1.051404 BFGS: 39 15:17:34 -104.898899 1.004567 BFGS: 40 15:17:34 -104.954298 0.951751 BFGS: 41 15:17:34 -105.007968 0.899286 BFGS: 42 15:17:34 -105.059823 0.844899 BFGS: 43 15:17:34 -105.109791 0.788080 BFGS: 44 15:17:34 -105.157793 0.726507 BFGS: 45 15:17:34 -105.203461 0.662663 BFGS: 46 15:17:34 -105.246556 0.645797 BFGS: 47 15:17:34 -105.287150 0.657549 BFGS: 48 15:17:34 -105.325485 0.673512 BFGS: 49 15:17:34 -105.361367 0.717032 BFGS: 50 15:17:34 -105.395102 0.782480 BFGS: 51 15:17:34 -105.426979 0.838652 BFGS: 52 15:17:34 -105.457236 0.882777 BFGS: 53 15:17:34 -105.486268 0.920701 BFGS: 54 15:17:34 -105.514331 0.951716 BFGS: 55 15:17:34 -105.541663 0.975440 BFGS: 56 15:17:34 -105.568366 0.991856 BFGS: 57 15:17:34 -105.594541 1.001111 BFGS: 58 15:17:34 -105.620234 1.003616 BFGS: 59 15:17:34 -105.645504 0.999848 BFGS: 60 15:17:34 -105.670362 0.990424 BFGS: 61 15:17:34 -105.694808 0.975731 BFGS: 62 15:17:34 -105.718783 0.955756 BFGS: 63 15:17:34 -105.742488 0.931556 BFGS: 64 15:17:34 -105.765322 0.906030 BFGS: 65 15:17:34 -105.787327 0.879465 BFGS: 66 15:17:34 -105.808513 0.851035 BFGS: 67 15:17:34 -105.829089 0.820227 BFGS: 68 15:17:34 -105.849142 0.786804 BFGS: 69 15:17:34 -105.868587 0.750874 BFGS: 70 15:17:34 -105.887668 0.713227 BFGS: 71 15:17:34 -105.905793 0.679839 BFGS: 72 15:17:34 -105.923138 0.651309 BFGS: 73 15:17:34 -105.940149 0.625161 BFGS: 74 15:17:34 -105.956037 0.606752 BFGS: 75 15:17:35 -105.971383 0.592861 BFGS: 76 15:17:35 -105.986595 0.581351 BFGS: 77 15:17:35 -106.001921 0.571081 BFGS: 78 15:17:35 -106.017859 0.559826 BFGS: 79 15:17:35 -106.034353 0.547852 BFGS: 80 15:17:35 -106.051287 0.535794 BFGS: 81 15:17:35 -106.068595 0.523825 BFGS: 82 15:17:35 -106.085586 0.512043 BFGS: 83 15:17:35 -106.102175 0.498356 BFGS: 84 15:17:35 -106.118444 0.482739 BFGS: 85 15:17:35 -106.134297 0.466036 BFGS: 86 15:17:35 -106.149787 0.449095 BFGS: 87 15:17:35 -106.164691 0.434262 BFGS: 88 15:17:35 -106.179038 0.420751 BFGS: 89 15:17:35 -106.192914 0.408784 BFGS: 90 15:17:35 -106.206400 0.397881 BFGS: 91 15:17:35 -106.219541 0.387706 BFGS: 92 15:17:35 -106.232369 0.378046 BFGS: 93 15:17:35 -106.244903 0.368759 BFGS: 94 15:17:35 -106.257155 0.359753 BFGS: 95 15:17:35 -106.269135 0.350962 BFGS: 96 15:17:35 -106.280816 0.342288 BFGS: 97 15:17:35 -106.292025 0.331799 BFGS: 98 15:17:35 -106.302967 0.316051 BFGS: 99 15:17:35 -106.313440 0.296875 BFGS: 100 15:17:35 -106.323300 0.275297 BFGS: 101 15:17:35 -106.332448 0.251999 BFGS: 102 15:17:35 -106.340817 0.227429 BFGS: 103 15:17:35 -106.348359 0.201878 BFGS: 104 15:17:35 -106.355038 0.175536 BFGS: 105 15:17:35 -106.360791 0.156028 BFGS: 106 15:17:35 -106.365428 0.138004 BFGS: 107 15:17:35 -106.368907 0.116872 BFGS: 108 15:17:35 -106.371058 0.090918 BFGS: 109 15:17:35 -106.371714 0.066919 BFGS: 110 15:17:35 -106.371882 0.058414 BFGS: 111 15:17:35 -106.372343 0.030985 BFGS: 112 15:17:35 -106.372511 0.028343 BFGS: 113 15:17:35 -106.372648 0.019049 BFGS: 114 15:17:35 -106.372766 0.017199 BFGS: 115 15:17:35 -106.372895 0.014592 BFGS: 116 15:17:35 -106.372975 0.011096 BFGS: 117 15:17:35 -106.373012 0.010426 BFGS: 118 15:17:35 -106.373027 0.006330 BFGS: 119 15:17:35 -106.373034 0.004188 BFGS: 120 15:17:35 -106.373037 0.003812 BFGS: 121 15:17:35 -106.373038 0.002947 BFGS: 122 15:17:35 -106.373039 0.001668 BFGS: 123 15:17:35 -106.373039 0.000721 BFGS: 124 15:17:35 -106.373039 0.000183 BFGS: 125 15:17:35 -106.373039 0.000038 BFGS: 126 15:17:35 -106.373039 0.000010 BFGS: 127 15:17:35 -106.373039 0.000002 BFGS: 128 15:17:35 -106.373039 0.000000 BFGS: 129 15:17:35 -106.373039 0.000000 BFGS: 130 15:17:35 -106.373039 0.000000 Minimization converged after 130 steps. Maximum force component: 1.7325981760407672e-09 eV/Angstrom Maximum stress component: 1.1292267082850626e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.50135603e-01 1.00000000e+00] [2.50000000e-01 8.49864397e-01 5.00000000e-01] [7.50000000e-01 6.50135603e-01 5.00000000e-01] [7.50000000e-01 8.49864397e-01 2.58926214e-11] [7.50000000e-01 3.49864397e-01 2.58926214e-11] [7.50000000e-01 1.50135603e-01 5.00000000e-01] [2.50000000e-01 3.49864397e-01 5.00000000e-01] [2.50000000e-01 1.50135603e-01 1.00000000e+00] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [4.78390661e-33 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[4.1227483151401305, 5.484754862196168e-36, 0.0], [2.3134150520541945e-35, 7.345823584533155, 0.0], [0.0, 0.0, 4.122748315126421]]) forces = [[-1.38694552e-09 -9.59471782e-11 1.28470926e-09] [ 1.38694552e-09 9.59471782e-11 1.28470926e-09] [ 1.38694552e-09 -9.59471782e-11 -1.28470926e-09] [-1.38694552e-09 9.59471782e-11 -1.28470926e-09] [ 1.38694552e-09 9.59471782e-11 -1.28470926e-09] [-1.38694552e-09 -9.59471782e-11 -1.28470926e-09] [-1.38694552e-09 9.59471782e-11 1.28470926e-09] [ 1.38694552e-09 -9.59471782e-11 1.28470926e-09] [ 8.13068742e-31 1.73259818e-09 1.62613748e-30] [-4.06534371e-31 -1.73259818e-09 -3.25227497e-30] [-1.62613748e-30 -1.73259818e-09 0.00000000e+00] [ 5.45645924e-45 1.73259818e-09 3.45554215e-30]] stress = [ 6.72943669e-11 -1.12922671e-10 6.21269453e-11 0.00000000e+00 0.00000000e+00 -1.34108642e-45] energy per atom = -8.864419915747504 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_60_d_c, while relaxed is A2B_tP6_137_d_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.