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: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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 15:15:06 -101.745044 0.433467 BFGS: 1 15:15:07 -101.777237 0.436985 BFGS: 2 15:15:07 -101.863580 0.426806 BFGS: 3 15:15:07 -101.887904 0.404757 BFGS: 4 15:15:07 -101.967411 0.375127 BFGS: 5 15:15:07 -102.022397 0.331771 BFGS: 6 15:15:07 -102.049298 0.281059 BFGS: 7 15:15:07 -102.056343 0.254116 BFGS: 8 15:15:07 -102.066651 0.220811 BFGS: 9 15:15:07 -102.085783 0.170614 BFGS: 10 15:15:07 -102.107197 0.174622 BFGS: 11 15:15:07 -102.130160 0.179044 BFGS: 12 15:15:07 -102.153331 0.173570 BFGS: 13 15:15:07 -102.175215 0.174738 BFGS: 14 15:15:07 -102.194289 0.205882 BFGS: 15 15:15:07 -102.209016 0.239286 BFGS: 16 15:15:08 -102.217738 0.273935 BFGS: 17 15:15:08 -102.220713 0.277330 BFGS: 18 15:15:08 -102.229139 0.270436 BFGS: 19 15:15:08 -102.235661 0.253714 BFGS: 20 15:15:08 -102.245458 0.204962 BFGS: 21 15:15:08 -102.251385 0.407072 BFGS: 22 15:15:08 -102.263905 0.215597 BFGS: 23 15:15:08 -102.273669 0.118587 BFGS: 24 15:15:08 -102.281089 0.080691 BFGS: 25 15:15:08 -102.284315 0.036643 BFGS: 26 15:15:08 -102.284923 0.022685 BFGS: 27 15:15:08 -102.285157 0.004840 BFGS: 28 15:15:08 -102.285172 0.001297 BFGS: 29 15:15:08 -102.285174 0.000464 BFGS: 30 15:15:08 -102.285174 0.000118 BFGS: 31 15:15:09 -102.285174 0.000012 BFGS: 32 15:15:09 -102.285174 0.000002 BFGS: 33 15:15:09 -102.285174 0.000000 BFGS: 34 15:15:09 -102.285174 0.000000 BFGS: 35 15:15:09 -102.285174 0.000000 BFGS: 36 15:15:09 -102.285174 0.000000 Minimization converged after 36 steps. Maximum force component: 2.0412626296833536e-09 eV/Angstrom Maximum stress component: 3.808710388680638e-11 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 = [[3.52434228e-32 2.35808829e-32 2.79316726e-01] [6.66666667e-01 3.33333333e-01 6.12650059e-01] [3.33333333e-01 6.66666667e-01 9.45983392e-01] [1.00000000e+00 1.00000000e+00 7.20683274e-01] [6.66666667e-01 3.33333333e-01 5.40166078e-02] [3.33333333e-01 6.66666667e-01 3.87349941e-01] [7.34099609e-01 7.71887682e-01 2.52568329e-01] [2.28112318e-01 9.62211928e-01 2.52568329e-01] [3.77880723e-02 2.65900391e-01 2.52568329e-01] [4.00766276e-01 1.05221015e-01 5.85901662e-01] [8.94778985e-01 2.95545261e-01 5.85901662e-01] [7.04454739e-01 5.99233724e-01 5.85901662e-01] [6.74329426e-02 4.38554348e-01 9.19234995e-01] [5.61445652e-01 6.28878594e-01 9.19234995e-01] [3.71121406e-01 9.32567057e-01 9.19234995e-01] [2.65900391e-01 2.28112318e-01 7.47431671e-01] [7.71887682e-01 3.77880723e-02 7.47431671e-01] [9.62211928e-01 7.34099609e-01 7.47431671e-01] [9.32567057e-01 5.61445652e-01 8.07650048e-02] [4.38554348e-01 3.71121406e-01 8.07650048e-02] [6.28878594e-01 6.74329426e-02 8.07650048e-02] [5.99233724e-01 8.94778985e-01 4.14098338e-01] [1.05221015e-01 7.04454739e-01 4.14098338e-01] [2.95545261e-01 4.00766276e-01 4.14098338e-01]] cellpar = Cell([[9.657167175203265, -4.4213417064531604e-14, -5.660503828864697e-17], [-4.828583587601593, 8.363352102319256, -2.7065107565878733e-16], [-3.367286350779903e-17, 4.61467428394665e-15, 5.447070104318195]]) forces = [[ 6.16838347e-27 -8.45313211e-25 -9.97790536e-10] [ 6.16838347e-27 -8.45313211e-25 -9.97790536e-10] [ 6.16822476e-27 -8.45312936e-25 -9.97790536e-10] [-6.16838347e-27 8.45313211e-25 9.97790536e-10] [-6.16856864e-27 8.45313532e-25 9.97790536e-10] [-6.16859509e-27 8.45313578e-25 9.97790536e-10] [ 8.24735063e-10 -1.88088605e-09 -5.33257191e-10] [ 1.21652757e-09 1.65468454e-09 -5.33257191e-10] [-2.04126263e-09 2.26201507e-10 -5.33257191e-10] [ 8.24735063e-10 -1.88088605e-09 -5.33257191e-10] [ 1.21652757e-09 1.65468454e-09 -5.33257191e-10] [-2.04126263e-09 2.26201507e-10 -5.33257191e-10] [ 8.24735063e-10 -1.88088605e-09 -5.33257191e-10] [ 1.21652757e-09 1.65468454e-09 -5.33257191e-10] [-2.04126263e-09 2.26201507e-10 -5.33257191e-10] [-8.24735063e-10 1.88088605e-09 5.33257191e-10] [-1.21652757e-09 -1.65468454e-09 5.33257191e-10] [ 2.04126263e-09 -2.26201507e-10 5.33257191e-10] [-8.24735063e-10 1.88088605e-09 5.33257191e-10] [-1.21652757e-09 -1.65468454e-09 5.33257191e-10] [ 2.04126263e-09 -2.26201507e-10 5.33257191e-10] [-8.24735063e-10 1.88088605e-09 5.33257191e-10] [-1.21652757e-09 -1.65468454e-09 5.33257191e-10] [ 2.04126263e-09 -2.26201507e-10 5.33257191e-10]] stress = [-3.80871039e-11 -3.80871039e-11 -2.88360087e-11 1.91525320e-26 -4.59032005e-27 6.21804630e-28] energy per atom = -4.261882258991374 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0