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 15:15:04 -104.024620 0.518928 BFGS: 1 15:15:04 -104.040688 0.511586 BFGS: 2 15:15:04 -104.119377 0.470141 BFGS: 3 15:15:04 -104.168682 0.448469 BFGS: 4 15:15:04 -104.208073 0.454375 BFGS: 5 15:15:04 -104.249376 0.487709 BFGS: 6 15:15:04 -104.313612 0.566115 BFGS: 7 15:15:04 -104.460476 0.870585 BFGS: 8 15:15:04 -104.778655 1.125188 BFGS: 9 15:15:04 -105.102528 0.730909 BFGS: 10 15:15:04 -105.288950 0.539906 BFGS: 11 15:15:04 -105.420000 0.524072 BFGS: 12 15:15:04 -105.589220 0.653820 BFGS: 13 15:15:04 -105.803682 0.588694 BFGS: 14 15:15:04 -105.871875 0.422192 BFGS: 15 15:15:04 -105.884927 0.285742 BFGS: 16 15:15:04 -105.889341 0.290654 BFGS: 17 15:15:04 -105.902978 0.266326 BFGS: 18 15:15:04 -105.908372 0.232923 BFGS: 19 15:15:04 -105.917204 0.181164 BFGS: 20 15:15:04 -105.925368 0.142671 BFGS: 21 15:15:05 -105.933126 0.121909 BFGS: 22 15:15:05 -105.940038 0.099493 BFGS: 23 15:15:05 -105.945359 0.103858 BFGS: 24 15:15:05 -105.947935 0.110638 BFGS: 25 15:15:05 -105.950835 0.108401 BFGS: 26 15:15:05 -105.955026 0.108724 BFGS: 27 15:15:05 -105.962206 0.134643 BFGS: 28 15:15:05 -105.970069 0.154980 BFGS: 29 15:15:06 -105.977983 0.154725 BFGS: 30 15:15:06 -105.985460 0.139753 BFGS: 31 15:15:06 -105.991939 0.114200 BFGS: 32 15:15:06 -105.996976 0.082888 BFGS: 33 15:15:06 -106.000292 0.093778 BFGS: 34 15:15:06 -106.001778 0.103677 BFGS: 35 15:15:06 -106.002652 0.107006 BFGS: 36 15:15:06 -106.005355 0.109023 BFGS: 37 15:15:06 -106.008773 0.099340 BFGS: 38 15:15:06 -106.013856 0.096981 BFGS: 39 15:15:06 -106.017901 0.063931 BFGS: 40 15:15:06 -106.019382 0.019630 BFGS: 41 15:15:07 -106.019569 0.004922 BFGS: 42 15:15:07 -106.019585 0.001372 BFGS: 43 15:15:07 -106.019586 0.000298 BFGS: 44 15:15:07 -106.019586 0.000021 BFGS: 45 15:15:07 -106.019586 0.000006 BFGS: 46 15:15:07 -106.019586 0.000002 BFGS: 47 15:15:07 -106.019586 0.000000 BFGS: 48 15:15:07 -106.019586 0.000000 BFGS: 49 15:15:07 -106.019586 0.000000 BFGS: 50 15:15:07 -106.019586 0.000000 Minimization converged after 50 steps. Maximum force component: 1.9330025342738554e-09 eV/Angstrom Maximum stress component: 1.2559020163154845e-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 = [[9.69089672e-32 2.19008017e-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([[9.358199654501226, -1.6921287921338903e-13, 2.1292208914670286e-17], [-4.679099827250467, 8.104438634484904, 1.0178564631313045e-16], [1.2636391690329462e-17, 4.751128233114729e-15, 5.730703516964034]]) forces = [[-1.86029945e-27 -6.99524384e-25 -8.43753505e-10] [-1.86209377e-27 -6.99524118e-25 -8.43753505e-10] [-1.86214503e-27 -6.99524029e-25 -8.43753505e-10] [ 1.86076085e-27 6.99526249e-25 8.43753505e-10] [ 1.86091464e-27 6.99526160e-25 8.43753505e-10] [ 1.86050452e-27 6.99526871e-25 8.43753505e-10] [-4.04759101e-11 1.93300253e-09 -6.42233297e-10] [-1.65379135e-09 -1.00155443e-09 -6.42233297e-10] [ 1.69426726e-09 -9.31448101e-10 -6.42233297e-10] [-4.04759101e-11 1.93300253e-09 -6.42233297e-10] [-1.65379135e-09 -1.00155443e-09 -6.42233297e-10] [ 1.69426726e-09 -9.31448101e-10 -6.42233297e-10] [-4.04759101e-11 1.93300253e-09 -6.42233297e-10] [-1.65379135e-09 -1.00155443e-09 -6.42233297e-10] [ 1.69426726e-09 -9.31448101e-10 -6.42233297e-10] [ 4.04759101e-11 -1.93300253e-09 6.42233297e-10] [ 1.65379135e-09 1.00155443e-09 6.42233297e-10] [-1.69426726e-09 9.31448101e-10 6.42233297e-10] [ 4.04759101e-11 -1.93300253e-09 6.42233297e-10] [ 1.65379135e-09 1.00155443e-09 6.42233297e-10] [-1.69426726e-09 9.31448101e-10 6.42233297e-10] [ 4.04759101e-11 -1.93300253e-09 6.42233297e-10] [ 1.65379135e-09 1.00155443e-09 6.42233297e-10] [-1.69426726e-09 9.31448101e-10 6.42233297e-10]] stress = [ 1.22385899e-10 1.22385899e-10 1.25590202e-10 -3.65834495e-26 2.25239447e-26 6.44119718e-26] energy per atom = -4.4174827676380435 =============================================== 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.