element(s): ['Si'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6864', '1.708383'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 13:33:41 -68.002886 41.462899 BFGS: 1 13:33:41 -66.393806 36.989311 BFGS: 2 13:33:41 -64.795172 33.077425 BFGS: 3 13:33:41 -63.226073 29.641464 BFGS: 4 13:33:41 -61.704608 26.610166 BFGS: 5 13:33:41 -60.220273 23.943788 BFGS: 6 13:33:42 -58.765110 21.606870 BFGS: 7 13:33:42 -57.364314 19.532597 BFGS: 8 13:33:42 -56.004130 17.703538 BFGS: 9 13:33:42 -54.699546 16.075033 BFGS: 10 13:33:42 -53.434971 14.633923 BFGS: 11 13:33:42 -52.226672 13.343801 BFGS: 12 13:33:42 -51.061162 12.658563 BFGS: 13 13:33:42 -49.937255 11.568789 BFGS: 14 13:33:42 -48.866774 10.586002 BFGS: 15 13:33:42 -47.835680 9.706842 BFGS: 16 13:33:42 -46.847278 8.912005 BFGS: 17 13:33:42 -45.902535 8.116925 BFGS: 18 13:33:42 -44.996269 6.776392 BFGS: 19 13:33:42 -44.126828 6.880889 BFGS: 20 13:33:42 -43.291978 5.748024 BFGS: 21 13:33:43 -42.492059 5.859352 BFGS: 22 13:33:43 -41.713484 4.901665 BFGS: 23 13:33:43 -40.969691 4.530693 BFGS: 24 13:33:43 -40.259945 4.403159 BFGS: 25 13:33:43 -39.575887 4.064831 BFGS: 26 13:33:43 -38.916914 3.754144 BFGS: 27 13:33:43 -38.279681 3.469912 BFGS: 28 13:33:43 -37.663163 3.431777 BFGS: 29 13:33:43 -37.071601 2.965314 BFGS: 30 13:33:43 -36.500838 2.955563 BFGS: 31 13:33:43 -35.948696 2.533512 BFGS: 32 13:33:43 -35.415308 2.341570 BFGS: 33 13:33:43 -34.895009 1.912619 BFGS: 34 13:33:43 -34.396519 1.888528 BFGS: 35 13:33:43 -33.913059 1.736893 BFGS: 36 13:33:43 -33.444353 1.596127 BFGS: 37 13:33:44 -32.989695 1.465350 BFGS: 38 13:33:44 -32.548423 1.343763 BFGS: 39 13:33:44 -32.119908 1.230648 BFGS: 40 13:33:44 -31.703568 1.125346 BFGS: 41 13:33:44 -31.298857 1.027260 BFGS: 42 13:33:44 -30.903199 0.937228 BFGS: 43 13:33:44 -30.520412 0.851902 BFGS: 44 13:33:44 -30.143718 0.772993 BFGS: 45 13:33:44 -29.780935 0.698649 BFGS: 46 13:33:44 -29.427482 0.629229 BFGS: 47 13:33:44 -29.082962 0.564386 BFGS: 48 13:33:44 -28.747034 0.503794 BFGS: 49 13:33:44 -28.419351 0.447160 BFGS: 50 13:33:44 -28.099408 0.320333 BFGS: 51 13:33:44 -27.787829 0.271819 BFGS: 52 13:33:45 -27.483652 0.226502 BFGS: 53 13:33:45 -27.186620 0.184152 BFGS: 54 13:33:45 -26.896517 0.144603 BFGS: 55 13:33:45 -26.607236 0.110550 BFGS: 56 13:33:45 -26.330809 0.075864 BFGS: 57 13:33:45 -26.060905 0.043450 BFGS: 58 13:33:45 -25.814257 0.027215 BFGS: 59 13:33:45 -25.796833 0.028849 BFGS: 60 13:33:45 -25.781076 0.029972 BFGS: 61 13:33:45 -25.754069 0.030892 BFGS: 62 13:33:45 -25.725241 0.029442 BFGS: 63 13:33:45 -25.711430 0.022339 BFGS: 64 13:33:45 -25.739092 0.010005 BFGS: 65 13:33:45 -25.785574 0.003282 BFGS: 66 13:33:46 -25.806749 0.000628 BFGS: 67 13:33:46 -25.809478 0.000109 BFGS: 68 13:33:46 -25.809284 0.000006 BFGS: 69 13:33:46 -25.809248 0.000000 BFGS: 70 13:33:46 -25.809247 0.000000 BFGS: 71 13:33:46 -25.809247 0.000000 BFGS: 72 13:33:46 -25.809247 0.000000 BFGS: 73 13:33:46 -25.809247 0.000000 BFGS: 74 13:33:46 -25.809247 0.000000 BFGS: 75 13:33:46 -25.809247 0.000000 BFGS: 76 13:33:46 -25.809247 0.000000 BFGS: 77 13:33:46 -25.809247 0.000000 BFGS: 78 13:33:46 -25.809247 0.000000 BFGS: 79 13:33:46 -25.809247 0.000000 BFGS: 80 13:33:46 -25.809247 0.000000 BFGS: 81 13:33:47 -25.809247 0.000000 BFGS: 82 13:33:47 -25.809247 0.000000 BFGS: 83 13:33:47 -25.809247 0.000000 BFGS: 84 13:33:47 -25.809247 0.000000 BFGS: 85 13:33:47 -25.809247 0.000000 BFGS: 86 13:33:47 -25.809247 0.000000 BFGS: 87 13:33:47 -25.809247 0.000000 BFGS: 88 13:33:47 -25.809247 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Maximum force component: 6.57126944375655e-23 eV/Angstrom Maximum stress component: 8.218052836168194e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[6.620147748501631, 1.7681168678888245e-16, 8.820629158595595e-35], [-3.3100738742508153, 5.73321612700877, -1.9408274664048483e-34], [2.850936686385535e-34, 1.9702825840805543e-33, 10.823780275248655]]) forces = [[-6.57126944e-23 1.26464139e-23 -1.20637766e-57] [ 6.57126944e-23 -1.26464139e-23 1.20637766e-57]] stress = [-8.21805284e-10 -8.21805284e-10 -5.01143508e-10 5.17263759e-37 8.95926932e-37 1.71906323e-24] energy per atom = -12.90462367087508 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0