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 17:11:20 -132.449404 4.416372 BFGS: 1 17:11:20 -133.316714 4.527526 BFGS: 2 17:11:20 -133.806354 4.527121 BFGS: 3 17:11:20 -134.232608 4.491758 BFGS: 4 17:11:20 -134.616956 4.441385 BFGS: 5 17:11:20 -134.964130 4.386740 BFGS: 6 17:11:21 -135.280219 4.320671 BFGS: 7 17:11:21 -135.571785 4.246242 BFGS: 8 17:11:21 -135.844216 4.165707 BFGS: 9 17:11:21 -136.101562 4.080756 BFGS: 10 17:11:21 -136.346775 3.992673 BFGS: 11 17:11:21 -136.581994 3.902433 BFGS: 12 17:11:21 -136.808770 3.810789 BFGS: 13 17:11:21 -137.028233 3.718319 BFGS: 14 17:11:22 -137.241213 3.625473 BFGS: 15 17:11:22 -137.448318 3.532605 BFGS: 16 17:11:22 -137.649993 3.440763 BFGS: 17 17:11:22 -137.846511 3.346761 BFGS: 18 17:11:22 -138.037783 3.249331 BFGS: 19 17:11:22 -138.223899 3.155061 BFGS: 20 17:11:23 -138.405074 3.062142 BFGS: 21 17:11:23 -138.581557 2.973833 BFGS: 22 17:11:23 -138.753667 2.887583 BFGS: 23 17:11:23 -138.921444 2.802514 BFGS: 24 17:11:23 -139.084908 2.718666 BFGS: 25 17:11:23 -139.244075 2.636100 BFGS: 26 17:11:23 -139.399234 2.559959 BFGS: 27 17:11:24 -139.550847 2.485221 BFGS: 28 17:11:24 -139.698936 2.411937 BFGS: 29 17:11:24 -139.843489 2.339701 BFGS: 30 17:11:24 -139.984466 2.268970 BFGS: 31 17:11:24 -140.121879 2.199900 BFGS: 32 17:11:24 -140.255755 2.132588 BFGS: 33 17:11:24 -140.386137 2.067149 BFGS: 34 17:11:24 -140.513015 2.002710 BFGS: 35 17:11:25 -140.636289 1.939449 BFGS: 36 17:11:25 -140.755998 1.878254 BFGS: 37 17:11:25 -140.872246 1.819461 BFGS: 38 17:11:25 -140.985152 1.763196 BFGS: 39 17:11:25 -141.094786 1.706280 BFGS: 40 17:11:25 -141.201115 1.648979 BFGS: 41 17:11:25 -141.304297 1.593540 BFGS: 42 17:11:25 -141.404407 1.535415 BFGS: 43 17:11:26 -141.500981 1.469676 BFGS: 44 17:11:26 -141.594061 1.406411 BFGS: 45 17:11:26 -141.683769 1.346152 BFGS: 46 17:11:26 -141.770377 1.292654 BFGS: 47 17:11:26 -141.854194 1.244984 BFGS: 48 17:11:26 -141.935426 1.199814 BFGS: 49 17:11:26 -142.014155 1.155923 BFGS: 50 17:11:26 -142.090437 1.113249 BFGS: 51 17:11:26 -142.164305 1.071742 BFGS: 52 17:11:27 -142.235778 1.031371 BFGS: 53 17:11:27 -142.304891 0.992010 BFGS: 54 17:11:27 -142.371657 0.953181 BFGS: 55 17:11:27 -142.436094 0.915377 BFGS: 56 17:11:27 -142.498235 0.878552 BFGS: 57 17:11:27 -142.558114 0.842601 BFGS: 58 17:11:27 -142.615735 0.807043 BFGS: 59 17:11:27 -142.671079 0.772370 BFGS: 60 17:11:27 -142.724151 0.738545 BFGS: 61 17:11:27 -142.775143 0.712506 BFGS: 62 17:11:27 -142.824224 0.687710 BFGS: 63 17:11:27 -142.871520 0.668121 BFGS: 64 17:11:28 -142.917633 0.654474 BFGS: 65 17:11:28 -142.962761 0.641541 BFGS: 66 17:11:28 -143.006895 0.625108 BFGS: 67 17:11:28 -143.049619 0.604108 BFGS: 68 17:11:28 -143.090839 0.582384 BFGS: 69 17:11:28 -143.130414 0.560116 BFGS: 70 17:11:28 -143.168370 0.538509 BFGS: 71 17:11:28 -143.204737 0.517454 BFGS: 72 17:11:28 -143.239533 0.496931 BFGS: 73 17:11:28 -143.272777 0.476921 BFGS: 74 17:11:28 -143.304480 0.457245 BFGS: 75 17:11:28 -143.334581 0.437391 BFGS: 76 17:11:28 -143.363059 0.418068 BFGS: 77 17:11:29 -143.389911 0.398518 BFGS: 78 17:11:29 -143.415084 0.379294 BFGS: 79 17:11:29 -143.438592 0.360473 BFGS: 80 17:11:29 -143.460433 0.341512 BFGS: 81 17:11:29 -143.480542 0.322571 BFGS: 82 17:11:29 -143.498944 0.303966 BFGS: 83 17:11:29 -143.515681 0.285688 BFGS: 84 17:11:29 -143.530806 0.267726 BFGS: 85 17:11:29 -143.544380 0.250063 BFGS: 86 17:11:29 -143.556483 0.260657 BFGS: 87 17:11:29 -143.567212 0.285447 BFGS: 88 17:11:29 -143.576692 0.308577 BFGS: 89 17:11:29 -143.585075 0.329582 BFGS: 90 17:11:30 -143.592548 0.347894 BFGS: 91 17:11:30 -143.599332 0.362831 BFGS: 92 17:11:30 -143.605680 0.373603 BFGS: 93 17:11:30 -143.611855 0.379336 BFGS: 94 17:11:30 -143.618111 0.379113 BFGS: 95 17:11:30 -143.624656 0.371984 BFGS: 96 17:11:30 -143.631635 0.356921 BFGS: 97 17:11:30 -143.639102 0.332693 BFGS: 98 17:11:30 -143.647000 0.297635 BFGS: 99 17:11:30 -143.655103 0.249224 BFGS: 100 17:11:30 -143.662903 0.182927 BFGS: 101 17:11:30 -143.669268 0.087169 BFGS: 102 17:11:30 -143.671157 0.028166 BFGS: 103 17:11:30 -143.671528 0.023490 BFGS: 104 17:11:30 -143.671873 0.015551 BFGS: 105 17:11:31 -143.671896 0.014549 BFGS: 106 17:11:31 -143.671917 0.013856 BFGS: 107 17:11:31 -143.671967 0.012538 BFGS: 108 17:11:31 -143.672059 0.012026 BFGS: 109 17:11:31 -143.672200 0.021372 BFGS: 110 17:11:31 -143.672356 0.026736 BFGS: 111 17:11:31 -143.672483 0.023562 BFGS: 112 17:11:31 -143.672563 0.014107 BFGS: 113 17:11:31 -143.672604 0.004410 BFGS: 114 17:11:31 -143.672617 0.001816 BFGS: 115 17:11:31 -143.672619 0.000401 BFGS: 116 17:11:31 -143.672619 0.000070 BFGS: 117 17:11:31 -143.672619 0.000004 BFGS: 118 17:11:31 -143.672619 0.000001 BFGS: 119 17:11:32 -143.672619 0.000000 BFGS: 120 17:11:32 -143.672619 0.000000 BFGS: 121 17:11:32 -143.672619 0.000000 Minimization converged after 121 steps. Maximum force component: 5.826655015899237e-09 eV/Angstrom Maximum stress component: 3.699735475127595e-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 1.90152898e-34 1.90234122e-53] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.90140029e-34 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.64353390e-01 8.35646610e-01 2.13889317e-36] [1.64353390e-01 3.28706781e-01 0.00000000e+00] [6.71293219e-01 8.35646610e-01 0.00000000e+00] [8.35646610e-01 1.64353390e-01 0.00000000e+00] [8.35646610e-01 6.71293219e-01 1.42115243e-36] [3.28706781e-01 1.64353390e-01 4.00633850e-36] [3.34808621e-01 1.16944032e-32 1.00000000e+00] [0.00000000e+00 3.34808621e-01 1.00000000e+00] [6.65191379e-01 6.65191379e-01 1.00000000e+00] [1.42394949e-16 6.65191379e-01 4.59499105e-12] [6.65191379e-01 0.00000000e+00 4.59499105e-12] [3.34808621e-01 3.34808621e-01 4.59499105e-12]] cellpar = Cell([[9.35614389362653, 1.2484636681732662e-17, -2.9144495482707608e-37], [-4.678071946813265, 8.102658293343223, -1.3891654489173248e-37], [-4.4503200590397436e-37, 2.0854792481744933e-37, 5.488230519243688]]) 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] [-8.23912980e-10 4.75686381e-10 8.95455352e-48] [-3.91088172e-26 -9.51372762e-10 3.34208605e-47] [ 8.23912980e-10 4.75686381e-10 -4.23754141e-47] [ 8.23912980e-10 -4.75686381e-10 -8.95455352e-48] [ 1.60034143e-25 9.51372762e-10 -3.34208605e-47] [-8.23912980e-10 -4.75686381e-10 4.23754141e-47] [ 5.82665502e-09 7.77496282e-27 2.06396535e-11] [-2.91332751e-09 5.04603126e-09 2.06396535e-11] [-2.91332751e-09 -5.04603126e-09 2.06396535e-11] [ 2.91332751e-09 -5.04603126e-09 -2.06396535e-11] [-5.82665502e-09 -7.77496282e-27 -2.06396535e-11] [ 2.91332751e-09 5.04603126e-09 -2.06396535e-11]] stress = [ 3.69973548e-11 3.69973548e-11 1.83246602e-11 1.47828891e-33 2.56047150e-33 -1.86318669e-26] energy per atom = -7.981812157812865 =============================================== 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.