element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_162_fgi_k Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7851', '0.48775768', '0.1665803', '0.3405303', '0.16296505'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5 ] [0.1665803 0.8334197 0. ] [0.3405303 0. 0.16296505]] spacegroup = 162 cell = [[8.7851, 0, 0], [-4.39255, 7.6081197747867, 0], [0, 0, 4.285]] ========================================= Step Time Energy fmax BFGS: 0 16:29:03 -132.449404 4.416372 BFGS: 1 16:29:03 -133.316714 4.527526 BFGS: 2 16:29:03 -133.806354 4.527121 BFGS: 3 16:29:03 -134.232608 4.491758 BFGS: 4 16:29:03 -134.616956 4.441385 BFGS: 5 16:29:03 -134.964130 4.386740 BFGS: 6 16:29:03 -135.280219 4.320671 BFGS: 7 16:29:03 -135.571785 4.246242 BFGS: 8 16:29:03 -135.844216 4.165707 BFGS: 9 16:29:03 -136.101562 4.080756 BFGS: 10 16:29:03 -136.346775 3.992673 BFGS: 11 16:29:03 -136.581994 3.902433 BFGS: 12 16:29:03 -136.808770 3.810789 BFGS: 13 16:29:03 -137.028233 3.718319 BFGS: 14 16:29:03 -137.241213 3.625473 BFGS: 15 16:29:03 -137.448318 3.532605 BFGS: 16 16:29:03 -137.649993 3.440763 BFGS: 17 16:29:03 -137.846511 3.346761 BFGS: 18 16:29:03 -138.037783 3.249331 BFGS: 19 16:29:03 -138.223899 3.155061 BFGS: 20 16:29:03 -138.405074 3.062142 BFGS: 21 16:29:03 -138.581557 2.973833 BFGS: 22 16:29:03 -138.753667 2.887583 BFGS: 23 16:29:03 -138.921444 2.802514 BFGS: 24 16:29:03 -139.084908 2.718666 BFGS: 25 16:29:03 -139.244075 2.636100 BFGS: 26 16:29:03 -139.399234 2.559959 BFGS: 27 16:29:03 -139.550847 2.485221 BFGS: 28 16:29:03 -139.698936 2.411937 BFGS: 29 16:29:03 -139.843489 2.339701 BFGS: 30 16:29:03 -139.984466 2.268970 BFGS: 31 16:29:03 -140.121879 2.199900 BFGS: 32 16:29:03 -140.255755 2.132588 BFGS: 33 16:29:03 -140.386137 2.067149 BFGS: 34 16:29:03 -140.513015 2.002710 BFGS: 35 16:29:03 -140.636289 1.939449 BFGS: 36 16:29:03 -140.755998 1.878254 BFGS: 37 16:29:03 -140.872246 1.819461 BFGS: 38 16:29:03 -140.985152 1.763196 BFGS: 39 16:29:03 -141.094786 1.706280 BFGS: 40 16:29:03 -141.201115 1.648979 BFGS: 41 16:29:03 -141.304297 1.593540 BFGS: 42 16:29:03 -141.404407 1.535415 BFGS: 43 16:29:03 -141.500981 1.469676 BFGS: 44 16:29:03 -141.594061 1.406411 BFGS: 45 16:29:03 -141.683769 1.346152 BFGS: 46 16:29:03 -141.770377 1.292654 BFGS: 47 16:29:03 -141.854194 1.244984 BFGS: 48 16:29:03 -141.935426 1.199814 BFGS: 49 16:29:03 -142.014155 1.155923 BFGS: 50 16:29:03 -142.090437 1.113249 BFGS: 51 16:29:03 -142.164305 1.071742 BFGS: 52 16:29:03 -142.235778 1.031371 BFGS: 53 16:29:03 -142.304891 0.992010 BFGS: 54 16:29:03 -142.371657 0.953181 BFGS: 55 16:29:03 -142.436094 0.915377 BFGS: 56 16:29:03 -142.498235 0.878552 BFGS: 57 16:29:03 -142.558114 0.842601 BFGS: 58 16:29:03 -142.615735 0.807043 BFGS: 59 16:29:03 -142.671079 0.772370 BFGS: 60 16:29:03 -142.724151 0.738545 BFGS: 61 16:29:03 -142.775143 0.712506 BFGS: 62 16:29:03 -142.824224 0.687710 BFGS: 63 16:29:03 -142.871520 0.668121 BFGS: 64 16:29:03 -142.917633 0.654474 BFGS: 65 16:29:03 -142.962761 0.641541 BFGS: 66 16:29:03 -143.006895 0.625108 BFGS: 67 16:29:03 -143.049619 0.604108 BFGS: 68 16:29:03 -143.090839 0.582384 BFGS: 69 16:29:03 -143.130414 0.560116 BFGS: 70 16:29:03 -143.168370 0.538509 BFGS: 71 16:29:03 -143.204737 0.517454 BFGS: 72 16:29:03 -143.239533 0.496931 BFGS: 73 16:29:03 -143.272777 0.476921 BFGS: 74 16:29:03 -143.304480 0.457245 BFGS: 75 16:29:03 -143.334581 0.437391 BFGS: 76 16:29:03 -143.363059 0.418068 BFGS: 77 16:29:03 -143.389911 0.398518 BFGS: 78 16:29:03 -143.415084 0.379294 BFGS: 79 16:29:03 -143.438592 0.360473 BFGS: 80 16:29:03 -143.460433 0.341512 BFGS: 81 16:29:03 -143.480542 0.322571 BFGS: 82 16:29:03 -143.498944 0.303966 BFGS: 83 16:29:03 -143.515681 0.285688 BFGS: 84 16:29:03 -143.530806 0.267726 BFGS: 85 16:29:03 -143.544380 0.250063 BFGS: 86 16:29:03 -143.556483 0.260657 BFGS: 87 16:29:03 -143.567212 0.285447 BFGS: 88 16:29:03 -143.576692 0.308577 BFGS: 89 16:29:03 -143.585075 0.329582 BFGS: 90 16:29:03 -143.592548 0.347894 BFGS: 91 16:29:03 -143.599332 0.362831 BFGS: 92 16:29:03 -143.605680 0.373603 BFGS: 93 16:29:03 -143.611855 0.379336 BFGS: 94 16:29:03 -143.618111 0.379113 BFGS: 95 16:29:03 -143.624656 0.371984 BFGS: 96 16:29:03 -143.631635 0.356921 BFGS: 97 16:29:03 -143.639102 0.332693 BFGS: 98 16:29:03 -143.647000 0.297635 BFGS: 99 16:29:03 -143.655103 0.249224 BFGS: 100 16:29:03 -143.662903 0.182927 BFGS: 101 16:29:03 -143.669268 0.087169 BFGS: 102 16:29:03 -143.671157 0.028166 BFGS: 103 16:29:03 -143.671528 0.023490 BFGS: 104 16:29:03 -143.671873 0.015551 BFGS: 105 16:29:03 -143.671896 0.014549 BFGS: 106 16:29:03 -143.671917 0.013856 BFGS: 107 16:29:03 -143.671967 0.012538 BFGS: 108 16:29:03 -143.672059 0.012026 BFGS: 109 16:29:03 -143.672200 0.021372 BFGS: 110 16:29:03 -143.672356 0.026736 BFGS: 111 16:29:03 -143.672483 0.023562 BFGS: 112 16:29:03 -143.672563 0.014107 BFGS: 113 16:29:03 -143.672604 0.004410 BFGS: 114 16:29:03 -143.672617 0.001816 BFGS: 115 16:29:03 -143.672619 0.000401 BFGS: 116 16:29:03 -143.672619 0.000070 BFGS: 117 16:29:04 -143.672619 0.000004 BFGS: 118 16:29:04 -143.672619 0.000001 BFGS: 119 16:29:04 -143.672619 0.000000 BFGS: 120 16:29:04 -143.672619 0.000000 BFGS: 121 16:29:04 -143.672619 0.000000 Minimization converged after 121 steps. Maximum force component: 5.826649497564981e-09 eV/Angstrom Maximum stress component: 3.699593725983772e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.90234122e-54] [5.00000000e-01 5.00000000e-01 7.60936489e-54] [5.00000000e-01 2.62711164e-38 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.64353390e-01 8.35646610e-01 0.00000000e+00] [1.64353390e-01 3.28706781e-01 2.05024835e-36] [6.71293219e-01 8.35646610e-01 3.26609056e-37] [8.35646610e-01 1.64353390e-01 2.87389864e-36] [8.35646610e-01 6.71293219e-01 0.00000000e+00] [3.28706781e-01 1.64353390e-01 0.00000000e+00] [3.34808621e-01 0.00000000e+00 1.00000000e+00] [1.00000000e+00 3.34808621e-01 1.00000000e+00] [6.65191379e-01 6.65191379e-01 1.00000000e+00] [1.00000000e+00 6.65191379e-01 4.59610128e-12] [6.65191379e-01 3.42280471e-33 4.59610128e-12] [3.34808621e-01 3.34808621e-01 4.59610128e-12]] cellpar = Cell([[9.35614389362652, 1.4575830557487795e-17, -3.7389350958105597e-38], [-4.67807194681326, 8.102658293343227, -5.841743240746964e-38], [-1.0618617744563448e-37, -4.25731759045004e-37, 5.488230519243689]]) 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] [-8.23899097e-10 4.75678365e-10 -1.23448417e-48] [-1.26611966e-25 -9.51356731e-10 9.05395738e-48] [ 8.23899097e-10 4.75678365e-10 -7.81947321e-48] [ 8.23899097e-10 -4.75678365e-10 1.23448417e-48] [ 2.32143895e-26 9.51356731e-10 -9.05395738e-48] [-8.23899097e-10 -4.75678365e-10 7.81947321e-48] [ 5.82664950e-09 9.07727123e-27 2.06413804e-11] [-2.91332475e-09 5.04602648e-09 2.06413804e-11] [-2.91332475e-09 -5.04602648e-09 2.06413804e-11] [ 2.91332475e-09 -5.04602648e-09 -2.06413804e-11] [-5.82664950e-09 -9.06874874e-27 -2.06413804e-11] [ 2.91332475e-09 5.04602648e-09 -2.06413804e-11]] stress = [ 3.69959373e-11 3.69959373e-11 1.83247429e-11 -1.29350280e-33 3.20058938e-34 -2.45587603e-26] energy per atom = -7.98181215781286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP18_162_fgi_k, while relaxed is A2B_hP18_191_fgl_j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.