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 16:14:55 -124.343613 0.811780 BFGS: 1 16:14:56 -124.505403 0.739332 BFGS: 2 16:14:56 -124.886824 0.471005 BFGS: 3 16:14:56 -124.953383 0.342673 BFGS: 4 16:14:56 -124.966810 0.353284 BFGS: 5 16:14:56 -124.989710 0.405716 BFGS: 6 16:14:56 -125.030342 0.471789 BFGS: 7 16:14:56 -125.074552 0.520752 BFGS: 8 16:14:56 -125.121495 0.556548 BFGS: 9 16:14:56 -125.165356 0.579048 BFGS: 10 16:14:56 -125.203798 0.590246 BFGS: 11 16:14:56 -125.235177 0.597662 BFGS: 12 16:14:56 -125.258833 0.600048 BFGS: 13 16:14:56 -125.277954 0.596320 BFGS: 14 16:14:56 -125.296512 0.587191 BFGS: 15 16:14:56 -125.316526 0.574064 BFGS: 16 16:14:56 -125.338366 0.558148 BFGS: 17 16:14:56 -125.361758 0.540224 BFGS: 18 16:14:56 -125.386268 0.520770 BFGS: 19 16:14:56 -125.411475 0.500084 BFGS: 20 16:14:56 -125.437012 0.478364 BFGS: 21 16:14:56 -125.462582 0.455743 BFGS: 22 16:14:57 -125.487955 0.432313 BFGS: 23 16:14:57 -125.512952 0.408137 BFGS: 24 16:14:57 -125.537435 0.383259 BFGS: 25 16:14:57 -125.561292 0.357710 BFGS: 26 16:14:57 -125.584430 0.331512 BFGS: 27 16:14:57 -125.606764 0.304681 BFGS: 28 16:14:57 -125.628214 0.277231 BFGS: 29 16:14:57 -125.648699 0.250924 BFGS: 30 16:14:57 -125.668139 0.244779 BFGS: 31 16:14:57 -125.686452 0.236820 BFGS: 32 16:14:57 -125.703552 0.227040 BFGS: 33 16:14:57 -125.719349 0.215407 BFGS: 34 16:14:57 -125.733749 0.201852 BFGS: 35 16:14:57 -125.746656 0.186259 BFGS: 36 16:14:57 -125.757967 0.168439 BFGS: 37 16:14:57 -125.767570 0.148083 BFGS: 38 16:14:57 -125.775350 0.124658 BFGS: 39 16:14:57 -125.781180 0.097117 BFGS: 40 16:14:57 -125.784938 0.092889 BFGS: 41 16:14:57 -125.786472 0.107398 BFGS: 42 16:14:57 -125.787803 0.105958 BFGS: 43 16:14:57 -125.790102 0.083206 BFGS: 44 16:14:58 -125.791335 0.056309 BFGS: 45 16:14:58 -125.791999 0.051547 BFGS: 46 16:14:58 -125.792637 0.045261 BFGS: 47 16:14:58 -125.793603 0.033172 BFGS: 48 16:14:58 -125.794619 0.019827 BFGS: 49 16:14:58 -125.795207 0.011439 BFGS: 50 16:14:58 -125.795345 0.004520 BFGS: 51 16:14:58 -125.795363 0.001957 BFGS: 52 16:14:58 -125.795366 0.001212 BFGS: 53 16:14:58 -125.795367 0.000411 BFGS: 54 16:14:58 -125.795368 0.000382 BFGS: 55 16:14:58 -125.795368 0.000280 BFGS: 56 16:14:58 -125.795368 0.000112 BFGS: 57 16:14:58 -125.795368 0.000032 BFGS: 58 16:14:58 -125.795368 0.000006 BFGS: 59 16:14:58 -125.795368 0.000000 BFGS: 60 16:14:58 -125.795368 0.000000 BFGS: 61 16:14:58 -125.795368 0.000000 Minimization converged after 61 steps. Maximum force component: 2.343633218627554e-09 eV/Angstrom Maximum stress component: 2.0301268617805985e-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. 0. 0.26611116] [0.66666667 0.33333333 0.59944449] [0.33333333 0.66666667 0.93277783] [1. 1. 0.73388884] [0.66666667 0.33333333 0.06722217] [0.33333333 0.66666667 0.40055551] [0.73754495 0.77580887 0.2345679 ] [0.22419113 0.96173608 0.2345679 ] [0.03826392 0.26245505 0.2345679 ] [0.40421162 0.10914221 0.56790123] [0.89085779 0.29506941 0.56790123] [0.70493059 0.59578838 0.56790123] [0.07087829 0.44247554 0.90123456] [0.55752446 0.62840275 0.90123456] [0.37159725 0.92912171 0.90123456] [0.26245505 0.22419113 0.7654321 ] [0.77580887 0.03826392 0.7654321 ] [0.96173608 0.73754495 0.7654321 ] [0.92912171 0.55752446 0.09876544] [0.44247554 0.37159725 0.09876544] [0.62840275 0.07087829 0.09876544] [0.59578838 0.89085779 0.43209877] [0.10914221 0.70493059 0.43209877] [0.29506941 0.40421162 0.43209877]] cellpar = Cell([[9.890296912518272, 1.8714559922862984e-14, -1.0257857171114765e-16], [-4.945148456259154, 8.565248377211613, -5.389205512477055e-16], [-6.125639451079872e-17, 4.528586356803672e-15, 5.2491737287030205]]) forces = [[ 2.73494923e-26 -2.02190792e-24 -2.34363322e-09] [ 2.73496549e-26 -2.02190801e-24 -2.34363322e-09] [ 2.73493027e-26 -2.02190777e-24 -2.34363322e-09] [-2.73496549e-26 2.02190801e-24 2.34363322e-09] [-2.73495465e-26 2.02190801e-24 2.34363322e-09] [-2.73496007e-26 2.02190792e-24 2.34363322e-09] [-2.98763143e-10 1.64892110e-09 -1.91801624e-09] [-1.27862599e-09 -1.08319702e-09 -1.91801624e-09] [ 1.57738913e-09 -5.65724078e-10 -1.91801624e-09] [-2.98763143e-10 1.64892110e-09 -1.91801624e-09] [-1.27862599e-09 -1.08319702e-09 -1.91801624e-09] [ 1.57738913e-09 -5.65724078e-10 -1.91801624e-09] [-2.98763143e-10 1.64892110e-09 -1.91801624e-09] [-1.27862599e-09 -1.08319702e-09 -1.91801624e-09] [ 1.57738913e-09 -5.65724078e-10 -1.91801624e-09] [ 2.98763143e-10 -1.64892110e-09 1.91801624e-09] [ 1.27862599e-09 1.08319702e-09 1.91801624e-09] [-1.57738913e-09 5.65724078e-10 1.91801624e-09] [ 2.98763143e-10 -1.64892110e-09 1.91801624e-09] [ 1.27862599e-09 1.08319702e-09 1.91801624e-09] [-1.57738913e-09 5.65724078e-10 1.91801624e-09] [ 2.98763143e-10 -1.64892110e-09 1.91801624e-09] [ 1.27862599e-09 1.08319702e-09 1.91801624e-09] [-1.57738913e-09 5.65724078e-10 1.91801624e-09]] stress = [-2.03012686e-10 -2.03012686e-10 -1.71691401e-10 1.03072150e-25 -2.50178849e-26 -1.30581986e-25] energy per atom = -2.0782288085521254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0