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 19:42:43 -132.449404 4.4164 BFGS: 1 19:42:43 -133.316714 4.5275 BFGS: 2 19:42:43 -133.806354 4.5271 BFGS: 3 19:42:43 -134.232608 4.4918 BFGS: 4 19:42:43 -134.616956 4.4414 BFGS: 5 19:42:43 -134.964130 4.3867 BFGS: 6 19:42:43 -135.280219 4.3207 BFGS: 7 19:42:43 -135.571785 4.2462 BFGS: 8 19:42:43 -135.844216 4.1657 BFGS: 9 19:42:43 -136.101562 4.0808 BFGS: 10 19:42:43 -136.346775 3.9927 BFGS: 11 19:42:43 -136.581994 3.9024 BFGS: 12 19:42:43 -136.808770 3.8108 BFGS: 13 19:42:43 -137.028233 3.7183 BFGS: 14 19:42:43 -137.241213 3.6255 BFGS: 15 19:42:43 -137.448318 3.5326 BFGS: 16 19:42:43 -137.649993 3.4408 BFGS: 17 19:42:43 -137.846511 3.3468 BFGS: 18 19:42:43 -138.037783 3.2493 BFGS: 19 19:42:43 -138.223899 3.1551 BFGS: 20 19:42:43 -138.405074 3.0621 BFGS: 21 19:42:43 -138.581557 2.9738 BFGS: 22 19:42:43 -138.753667 2.8876 BFGS: 23 19:42:43 -138.921444 2.8025 BFGS: 24 19:42:43 -139.084908 2.7187 BFGS: 25 19:42:43 -139.244075 2.6361 BFGS: 26 19:42:43 -139.399234 2.5600 BFGS: 27 19:42:43 -139.550847 2.4852 BFGS: 28 19:42:43 -139.698936 2.4119 BFGS: 29 19:42:43 -139.843489 2.3397 BFGS: 30 19:42:43 -139.984466 2.2690 BFGS: 31 19:42:43 -140.121879 2.1999 BFGS: 32 19:42:43 -140.255755 2.1326 BFGS: 33 19:42:43 -140.386137 2.0671 BFGS: 34 19:42:43 -140.513015 2.0027 BFGS: 35 19:42:43 -140.636289 1.9394 BFGS: 36 19:42:43 -140.755998 1.8783 BFGS: 37 19:42:43 -140.872246 1.8195 BFGS: 38 19:42:43 -140.985152 1.7632 BFGS: 39 19:42:43 -141.094786 1.7063 BFGS: 40 19:42:43 -141.201115 1.6490 BFGS: 41 19:42:43 -141.304297 1.5935 BFGS: 42 19:42:43 -141.404407 1.5354 BFGS: 43 19:42:43 -141.500981 1.4697 BFGS: 44 19:42:43 -141.594061 1.4064 BFGS: 45 19:42:43 -141.683769 1.3462 BFGS: 46 19:42:43 -141.770377 1.2927 BFGS: 47 19:42:43 -141.854194 1.2450 BFGS: 48 19:42:43 -141.935426 1.1998 BFGS: 49 19:42:43 -142.014155 1.1559 BFGS: 50 19:42:43 -142.090437 1.1132 BFGS: 51 19:42:43 -142.164305 1.0717 BFGS: 52 19:42:43 -142.235778 1.0314 BFGS: 53 19:42:43 -142.304891 0.9920 BFGS: 54 19:42:43 -142.371657 0.9532 BFGS: 55 19:42:43 -142.436094 0.9154 BFGS: 56 19:42:43 -142.498235 0.8786 BFGS: 57 19:42:43 -142.558114 0.8426 BFGS: 58 19:42:43 -142.615735 0.8070 BFGS: 59 19:42:43 -142.671079 0.7724 BFGS: 60 19:42:43 -142.724151 0.7385 BFGS: 61 19:42:43 -142.775143 0.7125 BFGS: 62 19:42:43 -142.824224 0.6877 BFGS: 63 19:42:43 -142.871520 0.6681 BFGS: 64 19:42:43 -142.917633 0.6545 BFGS: 65 19:42:43 -142.962761 0.6415 BFGS: 66 19:42:43 -143.006895 0.6251 BFGS: 67 19:42:43 -143.049619 0.6041 BFGS: 68 19:42:43 -143.090839 0.5824 BFGS: 69 19:42:43 -143.130414 0.5601 BFGS: 70 19:42:43 -143.168370 0.5385 BFGS: 71 19:42:43 -143.204737 0.5175 BFGS: 72 19:42:43 -143.239533 0.4969 BFGS: 73 19:42:43 -143.272777 0.4769 BFGS: 74 19:42:43 -143.304480 0.4572 BFGS: 75 19:42:43 -143.334581 0.4374 BFGS: 76 19:42:43 -143.363059 0.4181 BFGS: 77 19:42:43 -143.389911 0.3985 BFGS: 78 19:42:43 -143.415084 0.3793 BFGS: 79 19:42:43 -143.438592 0.3605 BFGS: 80 19:42:43 -143.460433 0.3415 BFGS: 81 19:42:43 -143.480542 0.3226 BFGS: 82 19:42:43 -143.498944 0.3040 BFGS: 83 19:42:43 -143.515681 0.2857 BFGS: 84 19:42:43 -143.530806 0.2677 BFGS: 85 19:42:43 -143.544380 0.2501 BFGS: 86 19:42:43 -143.556483 0.2607 BFGS: 87 19:42:43 -143.567212 0.2854 BFGS: 88 19:42:43 -143.576692 0.3086 BFGS: 89 19:42:43 -143.585075 0.3296 BFGS: 90 19:42:43 -143.592548 0.3479 BFGS: 91 19:42:43 -143.599332 0.3628 BFGS: 92 19:42:43 -143.605680 0.3736 BFGS: 93 19:42:43 -143.611855 0.3793 BFGS: 94 19:42:43 -143.618111 0.3791 BFGS: 95 19:42:43 -143.624656 0.3720 BFGS: 96 19:42:43 -143.631635 0.3569 BFGS: 97 19:42:43 -143.639102 0.3327 BFGS: 98 19:42:43 -143.647000 0.2976 BFGS: 99 19:42:43 -143.655103 0.2492 BFGS: 100 19:42:43 -143.662903 0.1829 BFGS: 101 19:42:43 -143.669268 0.0872 BFGS: 102 19:42:43 -143.671157 0.0282 BFGS: 103 19:42:43 -143.671528 0.0235 BFGS: 104 19:42:43 -143.671873 0.0156 BFGS: 105 19:42:43 -143.671896 0.0145 BFGS: 106 19:42:43 -143.671917 0.0139 BFGS: 107 19:42:43 -143.671967 0.0125 BFGS: 108 19:42:43 -143.672059 0.0120 BFGS: 109 19:42:44 -143.672200 0.0214 BFGS: 110 19:42:44 -143.672356 0.0267 BFGS: 111 19:42:44 -143.672483 0.0236 BFGS: 112 19:42:44 -143.672563 0.0141 BFGS: 113 19:42:44 -143.672604 0.0044 BFGS: 114 19:42:44 -143.672617 0.0018 BFGS: 115 19:42:44 -143.672619 0.0004 BFGS: 116 19:42:44 -143.672619 0.0001 BFGS: 117 19:42:44 -143.672619 0.0000 BFGS: 118 19:42:44 -143.672619 0.0000 BFGS: 119 19:42:44 -143.672619 0.0000 BFGS: 120 19:42:44 -143.672619 0.0000 BFGS: 121 19:42:44 -143.672619 0.0000 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.