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 09:41:35 -124.343613 0.811780 BFGS: 1 09:41:35 -124.505403 0.739332 BFGS: 2 09:41:35 -124.886824 0.471005 BFGS: 3 09:41:35 -124.953383 0.342673 BFGS: 4 09:41:35 -124.966810 0.353284 BFGS: 5 09:41:35 -124.989710 0.405716 BFGS: 6 09:41:35 -125.030342 0.471789 BFGS: 7 09:41:35 -125.074552 0.520752 BFGS: 8 09:41:35 -125.121495 0.556548 BFGS: 9 09:41:35 -125.165356 0.579048 BFGS: 10 09:41:35 -125.203798 0.590246 BFGS: 11 09:41:35 -125.235177 0.597662 BFGS: 12 09:41:35 -125.258833 0.600048 BFGS: 13 09:41:35 -125.277954 0.596320 BFGS: 14 09:41:35 -125.296512 0.587191 BFGS: 15 09:41:35 -125.316526 0.574064 BFGS: 16 09:41:35 -125.338366 0.558148 BFGS: 17 09:41:35 -125.361758 0.540224 BFGS: 18 09:41:35 -125.386268 0.520770 BFGS: 19 09:41:35 -125.411475 0.500084 BFGS: 20 09:41:35 -125.437012 0.478364 BFGS: 21 09:41:35 -125.462582 0.455743 BFGS: 22 09:41:35 -125.487955 0.432313 BFGS: 23 09:41:35 -125.512952 0.408137 BFGS: 24 09:41:35 -125.537435 0.383259 BFGS: 25 09:41:35 -125.561292 0.357710 BFGS: 26 09:41:36 -125.584430 0.331512 BFGS: 27 09:41:36 -125.606764 0.304681 BFGS: 28 09:41:36 -125.628214 0.277231 BFGS: 29 09:41:36 -125.648699 0.250924 BFGS: 30 09:41:36 -125.668139 0.244779 BFGS: 31 09:41:36 -125.686452 0.236820 BFGS: 32 09:41:36 -125.703552 0.227040 BFGS: 33 09:41:36 -125.719349 0.215407 BFGS: 34 09:41:36 -125.733749 0.201852 BFGS: 35 09:41:36 -125.746656 0.186259 BFGS: 36 09:41:36 -125.757967 0.168439 BFGS: 37 09:41:36 -125.767570 0.148083 BFGS: 38 09:41:36 -125.775350 0.124658 BFGS: 39 09:41:36 -125.781180 0.097117 BFGS: 40 09:41:36 -125.784938 0.092889 BFGS: 41 09:41:36 -125.786472 0.107398 BFGS: 42 09:41:36 -125.787803 0.105958 BFGS: 43 09:41:36 -125.790102 0.083206 BFGS: 44 09:41:36 -125.791335 0.056309 BFGS: 45 09:41:36 -125.791999 0.051547 BFGS: 46 09:41:36 -125.792637 0.045261 BFGS: 47 09:41:36 -125.793603 0.033172 BFGS: 48 09:41:36 -125.794619 0.019827 BFGS: 49 09:41:36 -125.795207 0.011439 BFGS: 50 09:41:36 -125.795345 0.004520 BFGS: 51 09:41:37 -125.795363 0.001957 BFGS: 52 09:41:37 -125.795366 0.001212 BFGS: 53 09:41:37 -125.795367 0.000411 BFGS: 54 09:41:37 -125.795368 0.000382 BFGS: 55 09:41:37 -125.795368 0.000280 BFGS: 56 09:41:37 -125.795368 0.000112 BFGS: 57 09:41:37 -125.795368 0.000032 BFGS: 58 09:41:37 -125.795368 0.000006 BFGS: 59 09:41:37 -125.795368 0.000000 BFGS: 60 09:41:37 -125.795368 0.000000 BFGS: 61 09:41:37 -125.795368 0.000000 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