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_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_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 16:07:05 -104.024620 0.5189 BFGS: 1 16:07:05 -104.040688 0.5116 BFGS: 2 16:07:05 -104.119377 0.4701 BFGS: 3 16:07:05 -104.168682 0.4485 BFGS: 4 16:07:05 -104.208073 0.4544 BFGS: 5 16:07:05 -104.249376 0.4877 BFGS: 6 16:07:05 -104.313612 0.5661 BFGS: 7 16:07:05 -104.460476 0.8706 BFGS: 8 16:07:05 -104.778655 1.1252 BFGS: 9 16:07:05 -105.102528 0.7309 BFGS: 10 16:07:05 -105.288950 0.5399 BFGS: 11 16:07:05 -105.420000 0.5241 BFGS: 12 16:07:05 -105.589220 0.6538 BFGS: 13 16:07:05 -105.803682 0.5887 BFGS: 14 16:07:05 -105.871875 0.4222 BFGS: 15 16:07:05 -105.884927 0.2857 BFGS: 16 16:07:05 -105.889341 0.2907 BFGS: 17 16:07:05 -105.902978 0.2663 BFGS: 18 16:07:05 -105.908372 0.2329 BFGS: 19 16:07:05 -105.917204 0.1812 BFGS: 20 16:07:05 -105.925368 0.1427 BFGS: 21 16:07:05 -105.933126 0.1219 BFGS: 22 16:07:05 -105.940038 0.0995 BFGS: 23 16:07:05 -105.945359 0.1039 BFGS: 24 16:07:05 -105.947935 0.1106 BFGS: 25 16:07:05 -105.950835 0.1084 BFGS: 26 16:07:05 -105.955026 0.1087 BFGS: 27 16:07:05 -105.962206 0.1346 BFGS: 28 16:07:05 -105.970069 0.1550 BFGS: 29 16:07:05 -105.977983 0.1547 BFGS: 30 16:07:05 -105.985460 0.1398 BFGS: 31 16:07:05 -105.991939 0.1142 BFGS: 32 16:07:05 -105.996976 0.0829 BFGS: 33 16:07:05 -106.000292 0.0938 BFGS: 34 16:07:05 -106.001778 0.1037 BFGS: 35 16:07:05 -106.002652 0.1070 BFGS: 36 16:07:05 -106.005355 0.1090 BFGS: 37 16:07:05 -106.008773 0.0993 BFGS: 38 16:07:06 -106.013856 0.0970 BFGS: 39 16:07:06 -106.017901 0.0639 BFGS: 40 16:07:06 -106.019382 0.0196 BFGS: 41 16:07:06 -106.019569 0.0049 BFGS: 42 16:07:06 -106.019585 0.0014 BFGS: 43 16:07:06 -106.019586 0.0003 BFGS: 44 16:07:06 -106.019586 0.0000 BFGS: 45 16:07:06 -106.019586 0.0000 BFGS: 46 16:07:06 -106.019586 0.0000 BFGS: 47 16:07:06 -106.019586 0.0000 BFGS: 48 16:07:06 -106.019586 0.0000 BFGS: 49 16:07:06 -106.019586 0.0000 BFGS: 50 16:07:06 -106.019586 0.0000 Minimization converged after 50 steps. Maximum force component: 1.9329922951791677e-09 eV/Angstrom Maximum stress component: 1.2558944042366753e-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 = [[1.41782164e-31 2.67676466e-31 2.02386447e-01] [6.66666667e-01 3.33333333e-01 5.35719780e-01] [3.33333333e-01 6.66666667e-01 8.69053114e-01] [1.00000000e+00 1.00000000e+00 7.97613553e-01] [6.66666667e-01 3.33333333e-01 1.30946886e-01] [3.33333333e-01 6.66666667e-01 4.64280220e-01] [7.34128816e-01 7.65871184e-01 2.65871184e-01] [2.34128816e-01 9.68257631e-01 2.65871184e-01] [3.17423687e-02 2.65871184e-01 2.65871184e-01] [4.00795482e-01 9.92045177e-02 5.99204518e-01] [9.00795482e-01 3.01590965e-01 5.99204518e-01] [6.98409035e-01 5.99204518e-01 5.99204518e-01] [6.74621490e-02 4.32537851e-01 9.32537851e-01] [5.67462149e-01 6.34924298e-01 9.32537851e-01] [3.65075702e-01 9.32537851e-01 9.32537851e-01] [2.65871184e-01 2.34128816e-01 7.34128816e-01] [7.65871184e-01 3.17423687e-02 7.34128816e-01] [9.68257631e-01 7.34128816e-01 7.34128816e-01] [9.32537851e-01 5.67462149e-01 6.74621489e-02] [4.32537851e-01 3.65075702e-01 6.74621489e-02] [6.34924298e-01 6.74621490e-02 6.74621489e-02] [5.99204518e-01 9.00795482e-01 4.00795482e-01] [9.92045177e-02 6.98409035e-01 4.00795482e-01] [3.01590965e-01 4.00795482e-01 4.00795482e-01]] cellpar = Cell([[9.358199654501293, 6.038262161729073e-14, 2.1292208914475745e-17], [-4.679099827250699, 8.104438634484838, 1.0178564631316893e-16], [1.2636391690328949e-17, 4.751128233114724e-15, 5.730703516964032]]) forces = [[-1.86140420e-27 -6.99515875e-25 -8.43743027e-10] [-1.86212193e-27 -6.99515342e-25 -8.43743027e-10] [-1.86171180e-27 -6.99516053e-25 -8.43743027e-10] [ 1.86245195e-27 6.99515481e-25 8.43743027e-10] [ 1.86171180e-27 6.99515342e-25 8.43743027e-10] [ 1.86212193e-27 6.99515342e-25 8.43743027e-10] [-4.04599781e-11 1.93299230e-09 -6.42239566e-10] [-1.65379044e-09 -1.00153552e-09 -6.42239566e-10] [ 1.69425042e-09 -9.31456779e-10 -6.42239566e-10] [-4.04599781e-11 1.93299230e-09 -6.42239566e-10] [-1.65379044e-09 -1.00153552e-09 -6.42239566e-10] [ 1.69425042e-09 -9.31456779e-10 -6.42239566e-10] [-4.04599781e-11 1.93299230e-09 -6.42239566e-10] [-1.65379044e-09 -1.00153552e-09 -6.42239566e-10] [ 1.69425042e-09 -9.31456779e-10 -6.42239566e-10] [ 4.04599781e-11 -1.93299230e-09 6.42239566e-10] [ 1.65379044e-09 1.00153552e-09 6.42239566e-10] [-1.69425042e-09 9.31456779e-10 6.42239566e-10] [ 4.04599781e-11 -1.93299230e-09 6.42239566e-10] [ 1.65379044e-09 1.00153552e-09 6.42239566e-10] [-1.69425042e-09 9.31456779e-10 6.42239566e-10] [ 4.04599781e-11 -1.93299230e-09 6.42239566e-10] [ 1.65379044e-09 1.00153552e-09 6.42239566e-10] [-1.69425042e-09 9.31456779e-10 6.42239566e-10]] stress = [ 1.22384730e-10 1.22384730e-10 1.25589440e-10 -3.65828738e-26 2.25238091e-26 5.53615783e-27] energy per atom = -4.417482767638045 =============================================== 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.