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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 16:06:56 -102.395293 1.4393 BFGS: 1 16:06:56 -102.706368 1.0947 BFGS: 2 16:06:56 -103.182037 0.9084 BFGS: 3 16:06:56 -103.523793 0.7660 BFGS: 4 16:06:56 -103.887170 0.9244 BFGS: 5 16:06:56 -104.339707 1.2380 BFGS: 6 16:06:56 -104.865317 1.4820 BFGS: 7 16:06:56 -105.405659 1.5015 BFGS: 8 16:06:56 -105.873252 1.1316 BFGS: 9 16:06:57 -106.143725 0.4252 BFGS: 10 16:06:57 -106.172529 0.4385 BFGS: 11 16:06:57 -106.177650 0.3566 BFGS: 12 16:06:57 -106.181038 0.3367 BFGS: 13 16:06:57 -106.197879 0.2642 BFGS: 14 16:06:57 -106.210874 0.2107 BFGS: 15 16:06:57 -106.220717 0.1672 BFGS: 16 16:06:57 -106.227821 0.1299 BFGS: 17 16:06:57 -106.232721 0.0969 BFGS: 18 16:06:57 -106.236261 0.1168 BFGS: 19 16:06:57 -106.239356 0.1363 BFGS: 20 16:06:57 -106.244087 0.1488 BFGS: 21 16:06:57 -106.247550 0.1403 BFGS: 22 16:06:57 -106.250451 0.1205 BFGS: 23 16:06:57 -106.252932 0.1004 BFGS: 24 16:06:57 -106.255372 0.0857 BFGS: 25 16:06:57 -106.258104 0.0779 BFGS: 26 16:06:57 -106.262141 0.1074 BFGS: 27 16:06:57 -106.266782 0.1173 BFGS: 28 16:06:57 -106.272286 0.1055 BFGS: 29 16:06:57 -106.277914 0.0607 BFGS: 30 16:06:57 -106.279519 0.0183 BFGS: 31 16:06:57 -106.279760 0.0030 BFGS: 32 16:06:57 -106.279778 0.0006 BFGS: 33 16:06:57 -106.279779 0.0002 BFGS: 34 16:06:57 -106.279779 0.0000 BFGS: 35 16:06:57 -106.279779 0.0000 BFGS: 36 16:06:57 -106.279779 0.0000 BFGS: 37 16:06:57 -106.279779 0.0000 BFGS: 38 16:06:57 -106.279779 0.0000 BFGS: 39 16:06:58 -106.279779 0.0000 BFGS: 40 16:06:58 -106.279779 0.0000 Minimization converged after 40 steps. Maximum force component: 4.050512746970696e-09 eV/Angstrom Maximum stress component: 1.1268933193972383e-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 = [[3.22807012e-33 2.39745801e-32 2.04711907e-01] [6.66666667e-01 3.33333333e-01 5.38045240e-01] [3.33333333e-01 6.66666667e-01 8.71378574e-01] [1.00000000e+00 1.00000000e+00 7.95288093e-01] [6.66666667e-01 3.33333333e-01 1.28621426e-01] [3.33333333e-01 6.66666667e-01 4.61954760e-01] [7.34903969e-01 7.65096031e-01 2.65096031e-01] [2.34903969e-01 9.69807938e-01 2.65096031e-01] [3.01920621e-02 2.65096031e-01 2.65096031e-01] [4.01570636e-01 9.84293644e-02 5.98429364e-01] [9.01570636e-01 3.03141271e-01 5.98429364e-01] [6.96858729e-01 5.98429364e-01 5.98429364e-01] [6.82373023e-02 4.31762698e-01 9.31762698e-01] [5.68237302e-01 6.36474605e-01 9.31762698e-01] [3.63525395e-01 9.31762698e-01 9.31762698e-01] [2.65096031e-01 2.34903969e-01 7.34903969e-01] [7.65096031e-01 3.01920621e-02 7.34903969e-01] [9.69807938e-01 7.34903969e-01 7.34903969e-01] [9.31762698e-01 5.68237302e-01 6.82373023e-02] [4.31762698e-01 3.63525395e-01 6.82373023e-02] [6.36474605e-01 6.82373023e-02 6.82373023e-02] [5.98429364e-01 9.01570636e-01 4.01570636e-01] [9.84293644e-02 6.96858729e-01 4.01570636e-01] [3.03141271e-01 4.01570636e-01 4.01570636e-01]] cellpar = Cell([[9.49858252937676, 2.868604405696739e-14, 4.6127036933171855e-17], [-4.749291264688405, 8.22601377038331, 4.9790187641819147e-17], [2.7152608862436422e-17, 4.794516050795239e-15, 5.816670119562513]]) forces = [[-1.89093158e-26 -3.33872195e-24 -4.05051275e-09] [-1.89094199e-26 -3.33872177e-24 -4.05051275e-09] [-1.89099923e-26 -3.33872150e-24 -4.05051275e-09] [ 1.89093158e-26 3.33872195e-24 4.05051275e-09] [ 1.89088931e-26 3.33872106e-24 4.05051275e-09] [ 1.89088996e-26 3.33872123e-24 4.05051275e-09] [ 1.23750541e-09 -1.62784647e-09 -4.16694165e-10] [ 7.91003693e-10 1.88563436e-09 -4.16694165e-10] [-2.02850910e-09 -2.57787886e-10 -4.16694165e-10] [ 1.23750541e-09 -1.62784647e-09 -4.16694165e-10] [ 7.91003693e-10 1.88563436e-09 -4.16694165e-10] [-2.02850910e-09 -2.57787886e-10 -4.16694165e-10] [ 1.23750541e-09 -1.62784647e-09 -4.16694165e-10] [ 7.91003693e-10 1.88563436e-09 -4.16694165e-10] [-2.02850910e-09 -2.57787886e-10 -4.16694165e-10] [-1.23750541e-09 1.62784647e-09 4.16694165e-10] [-7.91003693e-10 -1.88563436e-09 4.16694165e-10] [ 2.02850910e-09 2.57787886e-10 4.16694165e-10] [-1.23750541e-09 1.62784647e-09 4.16694165e-10] [-7.91003693e-10 -1.88563436e-09 4.16694165e-10] [ 2.02850910e-09 2.57787886e-10 4.16694165e-10] [-1.23750541e-09 1.62784647e-09 4.16694165e-10] [-7.91003693e-10 -1.88563436e-09 4.16694165e-10] [ 2.02850910e-09 2.57787886e-10 4.16694165e-10]] stress = [-1.12689332e-10 -1.12689332e-10 5.61024572e-11 1.22039277e-25 1.05244903e-26 1.63045465e-26] energy per atom = -4.4283241129567825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.