element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:07:12 -124.343613 0.8118 BFGS: 1 16:07:12 -124.505403 0.7393 BFGS: 2 16:07:12 -124.886824 0.4710 BFGS: 3 16:07:12 -124.953383 0.3427 BFGS: 4 16:07:12 -124.966810 0.3533 BFGS: 5 16:07:12 -124.989710 0.4057 BFGS: 6 16:07:12 -125.030342 0.4718 BFGS: 7 16:07:12 -125.074552 0.5208 BFGS: 8 16:07:13 -125.121495 0.5565 BFGS: 9 16:07:13 -125.165356 0.5790 BFGS: 10 16:07:13 -125.203798 0.5902 BFGS: 11 16:07:13 -125.235177 0.5977 BFGS: 12 16:07:13 -125.258833 0.6000 BFGS: 13 16:07:13 -125.277954 0.5963 BFGS: 14 16:07:13 -125.296512 0.5872 BFGS: 15 16:07:13 -125.316526 0.5741 BFGS: 16 16:07:13 -125.338366 0.5581 BFGS: 17 16:07:13 -125.361758 0.5402 BFGS: 18 16:07:13 -125.386268 0.5208 BFGS: 19 16:07:13 -125.411475 0.5001 BFGS: 20 16:07:13 -125.437012 0.4784 BFGS: 21 16:07:13 -125.462582 0.4557 BFGS: 22 16:07:13 -125.487955 0.4323 BFGS: 23 16:07:13 -125.512952 0.4081 BFGS: 24 16:07:13 -125.537435 0.3833 BFGS: 25 16:07:13 -125.561292 0.3577 BFGS: 26 16:07:13 -125.584430 0.3315 BFGS: 27 16:07:13 -125.606764 0.3047 BFGS: 28 16:07:13 -125.628214 0.2772 BFGS: 29 16:07:13 -125.648699 0.2509 BFGS: 30 16:07:13 -125.668139 0.2448 BFGS: 31 16:07:13 -125.686452 0.2368 BFGS: 32 16:07:13 -125.703552 0.2270 BFGS: 33 16:07:13 -125.719349 0.2154 BFGS: 34 16:07:13 -125.733749 0.2019 BFGS: 35 16:07:13 -125.746656 0.1863 BFGS: 36 16:07:13 -125.757967 0.1684 BFGS: 37 16:07:13 -125.767570 0.1481 BFGS: 38 16:07:13 -125.775350 0.1247 BFGS: 39 16:07:13 -125.781180 0.0971 BFGS: 40 16:07:13 -125.784938 0.0929 BFGS: 41 16:07:13 -125.786472 0.1074 BFGS: 42 16:07:13 -125.787803 0.1060 BFGS: 43 16:07:13 -125.790102 0.0832 BFGS: 44 16:07:13 -125.791335 0.0563 BFGS: 45 16:07:13 -125.791999 0.0515 BFGS: 46 16:07:13 -125.792637 0.0453 BFGS: 47 16:07:13 -125.793603 0.0332 BFGS: 48 16:07:13 -125.794619 0.0198 BFGS: 49 16:07:13 -125.795207 0.0114 BFGS: 50 16:07:13 -125.795345 0.0045 BFGS: 51 16:07:13 -125.795363 0.0020 BFGS: 52 16:07:13 -125.795366 0.0012 BFGS: 53 16:07:13 -125.795367 0.0004 BFGS: 54 16:07:13 -125.795368 0.0004 BFGS: 55 16:07:13 -125.795368 0.0003 BFGS: 56 16:07:13 -125.795368 0.0001 BFGS: 57 16:07:13 -125.795368 0.0000 BFGS: 58 16:07:13 -125.795368 0.0000 BFGS: 59 16:07:13 -125.795368 0.0000 BFGS: 60 16:07:13 -125.795368 0.0000 BFGS: 61 16:07:13 -125.795368 0.0000 Minimization converged after 61 steps. Maximum force component: 2.3436293993447012e-09 eV/Angstrom Maximum stress component: 2.0301197136687335e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.30250446e-32 2.66111162e-01] [6.66666667e-01 3.33333333e-01 5.99444495e-01] [3.33333333e-01 6.66666667e-01 9.32777828e-01] [1.00000000e+00 1.00000000e+00 7.33888838e-01] [6.66666667e-01 3.33333333e-01 6.72221717e-02] [3.33333333e-01 6.66666667e-01 4.00555505e-01] [7.37544953e-01 7.75808874e-01 2.34567896e-01] [2.24191126e-01 9.61736079e-01 2.34567896e-01] [3.82639206e-02 2.62455047e-01 2.34567896e-01] [4.04211620e-01 1.09142207e-01 5.67901230e-01] [8.90857793e-01 2.95069413e-01 5.67901230e-01] [7.04930587e-01 5.95788380e-01 5.67901230e-01] [7.08782864e-02 4.42475540e-01 9.01234563e-01] [5.57524460e-01 6.28402746e-01 9.01234563e-01] [3.71597254e-01 9.29121714e-01 9.01234563e-01] [2.62455047e-01 2.24191126e-01 7.65432104e-01] [7.75808874e-01 3.82639206e-02 7.65432104e-01] [9.61736079e-01 7.37544953e-01 7.65432104e-01] [9.29121714e-01 5.57524460e-01 9.87654368e-02] [4.42475540e-01 3.71597254e-01 9.87654368e-02] [6.28402746e-01 7.08782864e-02 9.87654368e-02] [5.95788380e-01 8.90857793e-01 4.32098770e-01] [1.09142207e-01 7.04930587e-01 4.32098770e-01] [2.95069413e-01 4.04211620e-01 4.32098770e-01]] cellpar = Cell([[9.890296912518279, -8.781304027484866e-14, -1.0257857171105355e-16], [-4.945148456259062, 8.565248377211665, -5.389205512477452e-16], [-6.125639451079818e-17, 4.528586356803669e-15, 5.249173728703022]]) forces = [[ 2.73496103e-26 -2.02190471e-24 -2.34362940e-09] [ 2.73493936e-26 -2.02190453e-24 -2.34362940e-09] [ 2.73496103e-26 -2.02190471e-24 -2.34362940e-09] [-2.73496645e-26 2.02190500e-24 2.34362940e-09] [-2.73495697e-26 2.02190483e-24 2.34362940e-09] [-2.73496103e-26 2.02190509e-24 2.34362940e-09] [-2.98768330e-10 1.64891651e-09 -1.91801311e-09] [-1.27861943e-09 -1.08319922e-09 -1.91801311e-09] [ 1.57738776e-09 -5.65717294e-10 -1.91801311e-09] [-2.98768330e-10 1.64891651e-09 -1.91801311e-09] [-1.27861943e-09 -1.08319922e-09 -1.91801311e-09] [ 1.57738776e-09 -5.65717294e-10 -1.91801311e-09] [-2.98768330e-10 1.64891651e-09 -1.91801311e-09] [-1.27861943e-09 -1.08319922e-09 -1.91801311e-09] [ 1.57738776e-09 -5.65717294e-10 -1.91801311e-09] [ 2.98768330e-10 -1.64891651e-09 1.91801311e-09] [ 1.27861943e-09 1.08319922e-09 1.91801311e-09] [-1.57738776e-09 5.65717294e-10 1.91801311e-09] [ 2.98768330e-10 -1.64891651e-09 1.91801311e-09] [ 1.27861943e-09 1.08319922e-09 1.91801311e-09] [-1.57738776e-09 5.65717294e-10 1.91801311e-09] [ 2.98768330e-10 -1.64891651e-09 1.91801311e-09] [ 1.27861943e-09 1.08319922e-09 1.91801311e-09] [-1.57738776e-09 5.65717294e-10 1.91801311e-09]] stress = [-2.03011971e-10 -2.03011971e-10 -1.71690492e-10 1.03071950e-25 -2.50177364e-26 1.25584292e-25] energy per atom = -2.0782288085521263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0