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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 16:16:06 -105.932592 0.907051 BFGS: 1 16:16:07 -105.981850 0.850504 BFGS: 2 16:16:07 -106.075405 0.651745 BFGS: 3 16:16:07 -106.103292 0.556600 BFGS: 4 16:16:08 -106.146515 0.442181 BFGS: 5 16:16:08 -106.191579 0.348288 BFGS: 6 16:16:08 -106.236813 0.291508 BFGS: 7 16:16:09 -106.278904 0.260897 BFGS: 8 16:16:09 -106.314642 0.217702 BFGS: 9 16:16:09 -106.341641 0.264510 BFGS: 10 16:16:10 -106.358751 0.307009 BFGS: 11 16:16:10 -106.366632 0.328205 BFGS: 12 16:16:10 -106.373736 0.328101 BFGS: 13 16:16:11 -106.393334 0.301924 BFGS: 14 16:16:11 -106.412948 0.258347 BFGS: 15 16:16:11 -106.430731 0.213100 BFGS: 16 16:16:11 -106.446313 0.171543 BFGS: 17 16:16:11 -106.458462 0.139029 BFGS: 18 16:16:11 -106.463711 0.136733 BFGS: 19 16:16:12 -106.466641 0.147200 BFGS: 20 16:16:12 -106.468241 0.155903 BFGS: 21 16:16:12 -106.470568 0.162756 BFGS: 22 16:16:12 -106.475326 0.165315 BFGS: 23 16:16:12 -106.482122 0.160236 BFGS: 24 16:16:13 -106.489307 0.178903 BFGS: 25 16:16:13 -106.496912 0.196952 BFGS: 26 16:16:13 -106.504805 0.207827 BFGS: 27 16:16:13 -106.512844 0.213230 BFGS: 28 16:16:14 -106.520899 0.214247 BFGS: 29 16:16:15 -106.528851 0.211655 BFGS: 30 16:16:15 -106.536592 0.206058 BFGS: 31 16:16:15 -106.544029 0.197943 BFGS: 32 16:16:15 -106.551082 0.187707 BFGS: 33 16:16:15 -106.557682 0.175678 BFGS: 34 16:16:16 -106.563772 0.162123 BFGS: 35 16:16:16 -106.569304 0.147257 BFGS: 36 16:16:16 -106.574238 0.131252 BFGS: 37 16:16:16 -106.578538 0.114240 BFGS: 38 16:16:17 -106.582179 0.096316 BFGS: 39 16:16:17 -106.585134 0.077531 BFGS: 40 16:16:18 -106.587383 0.057887 BFGS: 41 16:16:18 -106.588908 0.037743 BFGS: 42 16:16:19 -106.591095 0.141311 BFGS: 43 16:16:20 -106.642666 1.388589 BFGS: 44 16:16:20 -106.863945 0.943401 BFGS: 45 16:16:20 -106.652924 2.929792 BFGS: 46 16:16:21 -106.890183 0.701590 BFGS: 47 16:16:21 -106.900389 0.707835 BFGS: 48 16:16:21 -106.930734 0.641925 BFGS: 49 16:16:21 -106.957416 0.555453 BFGS: 50 16:16:21 -106.981305 0.463352 BFGS: 51 16:16:22 -107.002063 0.370828 BFGS: 52 16:16:22 -107.019200 0.293980 BFGS: 53 16:16:22 -107.032293 0.218327 BFGS: 54 16:16:22 -107.041021 0.134213 BFGS: 55 16:16:22 -107.045139 0.043701 BFGS: 56 16:16:23 -107.045453 0.008044 BFGS: 57 16:16:23 -107.045458 0.004514 BFGS: 58 16:16:23 -107.045461 0.000116 BFGS: 59 16:16:23 -107.045461 0.000067 BFGS: 60 16:16:23 -107.045461 0.000023 BFGS: 61 16:16:24 -107.045461 0.000004 BFGS: 62 16:16:24 -107.045461 0.000003 BFGS: 63 16:16:24 -107.045461 0.000002 BFGS: 64 16:16:24 -107.045461 0.000001 BFGS: 65 16:16:24 -107.045461 0.000000 BFGS: 66 16:16:24 -107.045461 0.000000 BFGS: 67 16:16:25 -107.045461 0.000000 BFGS: 68 16:16:25 -107.045461 0.000000 Minimization converged after 68 steps. Maximum force component: 8.14501853463323e-09 eV/Angstrom Maximum stress component: 1.384147929902516e-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. 0.26741038] [0.66666667 0.33333333 0.60074372] [0.33333333 0.66666667 0.93407705] [1. 1. 0.73258962] [0.66666667 0.33333333 0.06592295] [0.33333333 0.66666667 0.39925628] [0.73555099 0.77553665 0.2405862 ] [0.22446335 0.96001434 0.2405862 ] [0.03998566 0.26444901 0.2405862 ] [0.40221765 0.10886998 0.57391953] [0.89113002 0.29334767 0.57391953] [0.70665233 0.59778235 0.57391953] [0.06888432 0.44220331 0.90725287] [0.55779669 0.62668101 0.90725287] [0.37331899 0.93111568 0.90725287] [0.26444901 0.22446335 0.7594138 ] [0.77553665 0.03998566 0.7594138 ] [0.96001434 0.73555099 0.7594138 ] [0.93111568 0.55779669 0.09274713] [0.44220331 0.37331899 0.09274713] [0.62668101 0.06888432 0.09274713] [0.59778235 0.89113002 0.42608047] [0.10886998 0.70665233 0.42608047] [0.29334767 0.40221765 0.42608047]] cellpar = Cell([[9.85061430663933, 1.025940817996165e-13, -1.0279544834000861e-16], [-4.925307153319757, 8.530882232432043, -5.053099230659396e-16], [-6.019997731410308e-17, 4.5293605691889806e-15, 5.247413564957915]]) forces = [[-9.34396218e-26 7.03045449e-24 8.14501853e-09] [-9.34391901e-26 7.03045449e-24 8.14501853e-09] [-9.34400535e-26 7.03045523e-24 8.14501853e-09] [ 9.34372474e-26 -7.03045187e-24 -8.14501853e-09] [ 9.34385425e-26 -7.03045224e-24 -8.14501853e-09] [ 9.34387584e-26 -7.03045299e-24 -8.14501853e-09] [-1.28783146e-09 3.42735786e-10 3.06820863e-10] [ 3.47097834e-10 -1.28666266e-09 3.06820863e-10] [ 9.40733629e-10 9.43926869e-10 3.06820863e-10] [-1.28783146e-09 3.42735786e-10 3.06820863e-10] [ 3.47097834e-10 -1.28666266e-09 3.06820863e-10] [ 9.40733629e-10 9.43926869e-10 3.06820863e-10] [-1.28783146e-09 3.42735786e-10 3.06820863e-10] [ 3.47097834e-10 -1.28666266e-09 3.06820863e-10] [ 9.40733629e-10 9.43926869e-10 3.06820863e-10] [ 1.28783146e-09 -3.42735786e-10 -3.06820863e-10] [-3.47097834e-10 1.28666266e-09 -3.06820863e-10] [-9.40733629e-10 -9.43926869e-10 -3.06820863e-10] [ 1.28783146e-09 -3.42735786e-10 -3.06820863e-10] [-3.47097834e-10 1.28666266e-09 -3.06820863e-10] [-9.40733629e-10 -9.43926869e-10 -3.06820863e-10] [ 1.28783146e-09 -3.42735786e-10 -3.06820863e-10] [-3.47097834e-10 1.28666266e-09 -3.06820863e-10] [-9.40733629e-10 -9.43926869e-10 -3.06820863e-10]] stress = [-3.47383298e-11 -3.47383298e-11 -1.38414793e-10 -2.82746899e-26 -1.88955954e-26 -7.78193695e-27] energy per atom = -4.4602275535463445 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0