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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 09:35:21 -105.932592 0.907052 BFGS: 1 09:35:21 -105.981850 0.850504 BFGS: 2 09:35:21 -106.075405 0.651746 BFGS: 3 09:35:21 -106.103292 0.556600 BFGS: 4 09:35:21 -106.146515 0.442182 BFGS: 5 09:35:21 -106.191579 0.348288 BFGS: 6 09:35:21 -106.236813 0.291508 BFGS: 7 09:35:22 -106.278904 0.260897 BFGS: 8 09:35:22 -106.314642 0.217702 BFGS: 9 09:35:22 -106.341641 0.264510 BFGS: 10 09:35:22 -106.358751 0.307010 BFGS: 11 09:35:22 -106.366632 0.328205 BFGS: 12 09:35:22 -106.373736 0.328101 BFGS: 13 09:35:22 -106.393335 0.301924 BFGS: 14 09:35:22 -106.412948 0.258347 BFGS: 15 09:35:22 -106.430731 0.213100 BFGS: 16 09:35:22 -106.446313 0.171543 BFGS: 17 09:35:22 -106.458462 0.139029 BFGS: 18 09:35:22 -106.463711 0.136733 BFGS: 19 09:35:22 -106.466641 0.147200 BFGS: 20 09:35:23 -106.468241 0.155903 BFGS: 21 09:35:23 -106.470568 0.162756 BFGS: 22 09:35:23 -106.475326 0.165315 BFGS: 23 09:35:23 -106.482122 0.160236 BFGS: 24 09:35:23 -106.489307 0.178903 BFGS: 25 09:35:23 -106.496912 0.196952 BFGS: 26 09:35:23 -106.504805 0.207827 BFGS: 27 09:35:23 -106.512844 0.213230 BFGS: 28 09:35:23 -106.520899 0.214247 BFGS: 29 09:35:23 -106.528851 0.211655 BFGS: 30 09:35:23 -106.536592 0.206058 BFGS: 31 09:35:23 -106.544029 0.197943 BFGS: 32 09:35:24 -106.551082 0.187707 BFGS: 33 09:35:24 -106.557682 0.175678 BFGS: 34 09:35:24 -106.563772 0.162123 BFGS: 35 09:35:24 -106.569304 0.147257 BFGS: 36 09:35:24 -106.574238 0.131252 BFGS: 37 09:35:24 -106.578538 0.114240 BFGS: 38 09:35:24 -106.582179 0.096316 BFGS: 39 09:35:24 -106.585134 0.077531 BFGS: 40 09:35:24 -106.587383 0.057887 BFGS: 41 09:35:24 -106.588908 0.037743 BFGS: 42 09:35:24 -106.591095 0.141312 BFGS: 43 09:35:24 -106.642666 1.388589 BFGS: 44 09:35:24 -106.863945 0.943401 BFGS: 45 09:35:25 -106.652926 2.929783 BFGS: 46 09:35:25 -106.890183 0.701590 BFGS: 47 09:35:25 -106.900389 0.707835 BFGS: 48 09:35:25 -106.930734 0.641924 BFGS: 49 09:35:25 -106.957416 0.555452 BFGS: 50 09:35:25 -106.981306 0.463351 BFGS: 51 09:35:25 -107.002063 0.370828 BFGS: 52 09:35:25 -107.019200 0.293977 BFGS: 53 09:35:25 -107.032293 0.218325 BFGS: 54 09:35:25 -107.041021 0.134211 BFGS: 55 09:35:25 -107.045139 0.043700 BFGS: 56 09:35:25 -107.045453 0.008044 BFGS: 57 09:35:26 -107.045458 0.004514 BFGS: 58 09:35:26 -107.045461 0.000116 BFGS: 59 09:35:26 -107.045461 0.000067 BFGS: 60 09:35:26 -107.045461 0.000023 BFGS: 61 09:35:26 -107.045461 0.000004 BFGS: 62 09:35:26 -107.045461 0.000003 BFGS: 63 09:35:26 -107.045461 0.000002 BFGS: 64 09:35:26 -107.045461 0.000001 BFGS: 65 09:35:26 -107.045461 0.000000 BFGS: 66 09:35:26 -107.045461 0.000000 BFGS: 67 09:35:26 -107.045461 0.000000 BFGS: 68 09:35:26 -107.045461 0.000000 Minimization converged after 68 steps. Maximum force component: 8.144811866617198e-09 eV/Angstrom Maximum stress component: 1.3840870569392364e-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 = [[1.98008433e-32 0.00000000e+00 2.67410382e-01] [6.66666667e-01 3.33333333e-01 6.00743715e-01] [3.33333333e-01 6.66666667e-01 9.34077049e-01] [1.00000000e+00 1.00000000e+00 7.32589618e-01] [6.66666667e-01 3.33333333e-01 6.59229514e-02] [3.33333333e-01 6.66666667e-01 3.99256285e-01] [7.35550986e-01 7.75536646e-01 2.40586201e-01] [2.24463354e-01 9.60014340e-01 2.40586201e-01] [3.99856602e-02 2.64449014e-01 2.40586201e-01] [4.02217652e-01 1.08869979e-01 5.73919535e-01] [8.91130021e-01 2.93347673e-01 5.73919535e-01] [7.06652327e-01 5.97782348e-01 5.73919535e-01] [6.88843189e-02 4.42203312e-01 9.07252868e-01] [5.57796688e-01 6.26681006e-01 9.07252868e-01] [3.73318994e-01 9.31115681e-01 9.07252868e-01] [2.64449014e-01 2.24463354e-01 7.59413799e-01] [7.75536646e-01 3.99856602e-02 7.59413799e-01] [9.60014340e-01 7.35550986e-01 7.59413799e-01] [9.31115681e-01 5.57796688e-01 9.27471319e-02] [4.42203312e-01 3.73318994e-01 9.27471319e-02] [6.26681006e-01 6.88843189e-02 9.27471319e-02] [5.97782348e-01 8.91130021e-01 4.26080465e-01] [1.08869979e-01 7.06652327e-01 4.26080465e-01] [2.93347673e-01 4.02217652e-01 4.26080465e-01]] cellpar = Cell([[9.850614306639319, 1.124492142598843e-13, -1.0279544828419878e-16], [-4.925307153319756, 8.530882232432026, -5.053099226074147e-16], [-6.019997720967751e-17, 4.5293605692839334e-15, 5.247413564957917]]) forces = [[-9.34389775e-26 7.03028059e-24 8.14481187e-09] [-9.34381141e-26 7.03028059e-24 8.14481187e-09] [-9.34398409e-26 7.03028059e-24 8.14481187e-09] [ 9.34413519e-26 -7.03028021e-24 -8.14481187e-09] [ 9.34376824e-26 -7.03028133e-24 -8.14481187e-09] [ 9.34377903e-26 -7.03028152e-24 -8.14481187e-09] [-1.28783240e-09 3.42754404e-10 3.06842199e-10] [ 3.47082177e-10 -1.28667277e-09 3.06842199e-10] [ 9.40750219e-10 9.43918369e-10 3.06842199e-10] [-1.28783240e-09 3.42754404e-10 3.06842199e-10] [ 3.47082177e-10 -1.28667277e-09 3.06842199e-10] [ 9.40750219e-10 9.43918369e-10 3.06842199e-10] [-1.28783240e-09 3.42754404e-10 3.06842199e-10] [ 3.47082177e-10 -1.28667277e-09 3.06842199e-10] [ 9.40750219e-10 9.43918369e-10 3.06842199e-10] [ 1.28783240e-09 -3.42754404e-10 -3.06842199e-10] [-3.47082177e-10 1.28667277e-09 -3.06842199e-10] [-9.40750219e-10 -9.43918369e-10 -3.06842199e-10] [ 1.28783240e-09 -3.42754404e-10 -3.06842199e-10] [-3.47082177e-10 1.28667277e-09 -3.06842199e-10] [-9.40750219e-10 -9.43918369e-10 -3.06842199e-10] [ 1.28783240e-09 -3.42754404e-10 -3.06842199e-10] [-3.47082177e-10 1.28667277e-09 -3.06842199e-10] [-9.40750219e-10 -9.43918369e-10 -3.06842199e-10]] stress = [-3.47332067e-11 -3.47332067e-11 -1.38408706e-10 -2.82765184e-26 -1.88947232e-26 7.91448520e-27] energy per atom = -4.460227553546344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0