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: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_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 16:07:59 -92.806079 2.2428 BFGS: 1 16:07:59 -93.023508 2.2068 BFGS: 2 16:07:59 -93.314264 2.1761 BFGS: 3 16:07:59 -93.768599 2.0951 BFGS: 4 16:07:59 -94.211406 2.0105 BFGS: 5 16:07:59 -94.650749 1.9217 BFGS: 6 16:07:59 -95.092573 1.8285 BFGS: 7 16:07:59 -95.539833 1.7312 BFGS: 8 16:07:59 -95.991881 1.6301 BFGS: 9 16:08:00 -96.221664 1.6166 BFGS: 10 16:08:00 -96.692682 1.7284 BFGS: 11 16:08:00 -97.160622 1.8161 BFGS: 12 16:08:00 -97.619165 1.8688 BFGS: 13 16:08:00 -98.060431 1.8758 BFGS: 14 16:08:00 -98.475414 1.8277 BFGS: 15 16:08:01 -98.854665 1.7171 BFGS: 16 16:08:01 -99.189225 1.5398 BFGS: 17 16:08:01 -99.471741 1.2963 BFGS: 18 16:08:01 -99.697663 0.9931 BFGS: 19 16:08:01 -99.866411 0.6447 BFGS: 20 16:08:01 -99.982373 0.5371 BFGS: 21 16:08:01 -100.037496 0.3691 BFGS: 22 16:08:01 -100.074070 0.1917 BFGS: 23 16:08:01 -100.091732 0.1460 BFGS: 24 16:08:01 -100.096132 0.1293 BFGS: 25 16:08:01 -100.097195 0.1225 BFGS: 26 16:08:01 -100.098881 0.1122 BFGS: 27 16:08:02 -100.100897 0.1010 BFGS: 28 16:08:02 -100.102568 0.0936 BFGS: 29 16:08:02 -100.103382 0.0926 BFGS: 30 16:08:02 -100.103908 0.0932 BFGS: 31 16:08:02 -100.104838 0.0924 BFGS: 32 16:08:02 -100.106783 0.0916 BFGS: 33 16:08:02 -100.109963 0.1050 BFGS: 34 16:08:02 -100.113036 0.0791 BFGS: 35 16:08:02 -100.115633 0.0776 BFGS: 36 16:08:02 -100.116877 0.0713 BFGS: 37 16:08:02 -100.118543 0.0934 BFGS: 38 16:08:02 -100.121547 0.1498 BFGS: 39 16:08:02 -100.124905 0.1753 BFGS: 40 16:08:02 -100.128039 0.1739 BFGS: 41 16:08:02 -100.130736 0.1531 BFGS: 42 16:08:02 -100.132681 0.1154 BFGS: 43 16:08:02 -100.133558 0.0760 BFGS: 44 16:08:02 -100.133961 0.0779 BFGS: 45 16:08:02 -100.135798 0.0789 BFGS: 46 16:08:02 -100.137994 0.0699 BFGS: 47 16:08:02 -100.141300 0.0833 BFGS: 48 16:08:03 -100.143223 0.0509 BFGS: 49 16:08:03 -100.143679 0.0113 BFGS: 50 16:08:03 -100.143710 0.0008 BFGS: 51 16:08:03 -100.143711 0.0001 BFGS: 52 16:08:03 -100.143711 0.0000 BFGS: 53 16:08:03 -100.143711 0.0000 BFGS: 54 16:08:03 -100.143711 0.0000 BFGS: 55 16:08:03 -100.143711 0.0000 BFGS: 56 16:08:03 -100.143711 0.0000 Minimization converged after 56 steps. Maximum force component: 3.139149707537259e-09 eV/Angstrom Maximum stress component: 6.875042946122167e-11 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 = [[2.07177807e-33 0.00000000e+00 1.87663373e-01] [6.66666667e-01 3.33333333e-01 5.20996706e-01] [3.33333333e-01 6.66666667e-01 8.54330039e-01] [1.00000000e+00 1.00000000e+00 8.12336627e-01] [6.66666667e-01 3.33333333e-01 1.45669961e-01] [3.33333333e-01 6.66666667e-01 4.79003294e-01] [7.29221124e-01 7.70778876e-01 2.70778876e-01] [2.29221124e-01 9.58442249e-01 2.70778876e-01] [4.15577514e-02 2.70778876e-01 2.70778876e-01] [3.95887791e-01 1.04112209e-01 6.04112209e-01] [8.95887791e-01 2.91775582e-01 6.04112209e-01] [7.08224418e-01 6.04112209e-01 6.04112209e-01] [6.25544577e-02 4.37445542e-01 9.37445542e-01] [5.62554458e-01 6.25108915e-01 9.37445542e-01] [3.74891085e-01 9.37445542e-01 9.37445542e-01] [2.70778876e-01 2.29221124e-01 7.29221124e-01] [7.70778876e-01 4.15577514e-02 7.29221124e-01] [9.58442249e-01 7.29221124e-01 7.29221124e-01] [9.37445542e-01 5.62554458e-01 6.25544577e-02] [4.37445542e-01 3.74891085e-01 6.25544577e-02] [6.25108915e-01 6.25544577e-02 6.25544577e-02] [6.04112209e-01 8.95887791e-01 3.95887791e-01] [1.04112209e-01 7.08224418e-01 3.95887791e-01] [2.91775582e-01 3.95887791e-01 3.95887791e-01]] cellpar = Cell([[9.74161296518857, -1.2662656965644912e-13, 8.738659008565954e-17], [-4.87080648259418, 8.436484301689227, -4.204125047337507e-17], [5.0775541254019066e-17, 4.868921687389682e-15, 5.965495263370601]]) forces = [[-2.67189662e-26 -2.56211319e-24 -3.13914971e-09] [-2.67189929e-26 -2.56211319e-24 -3.13914971e-09] [-2.67189929e-26 -2.56211319e-24 -3.13914971e-09] [ 2.67187527e-26 2.56211351e-24 3.13914971e-09] [ 2.67190596e-26 2.56211312e-24 3.13914971e-09] [ 2.67190196e-26 2.56211314e-24 3.13914971e-09] [-2.07662681e-09 -4.91202363e-10 1.85435209e-09] [ 1.46370713e-09 -1.55281039e-09 1.85435209e-09] [ 6.12919681e-10 2.04401275e-09 1.85435209e-09] [-2.07662681e-09 -4.91202363e-10 1.85435209e-09] [ 1.46370713e-09 -1.55281039e-09 1.85435209e-09] [ 6.12919681e-10 2.04401275e-09 1.85435209e-09] [-2.07662681e-09 -4.91202363e-10 1.85435209e-09] [ 1.46370713e-09 -1.55281039e-09 1.85435209e-09] [ 6.12919681e-10 2.04401275e-09 1.85435209e-09] [ 2.07662681e-09 4.91202363e-10 -1.85435209e-09] [-1.46370713e-09 1.55281039e-09 -1.85435209e-09] [-6.12919681e-10 -2.04401275e-09 -1.85435209e-09] [ 2.07662681e-09 4.91202363e-10 -1.85435209e-09] [-1.46370713e-09 1.55281039e-09 -1.85435209e-09] [-6.12919681e-10 -2.04401275e-09 -1.85435209e-09] [ 2.07662681e-09 4.91202363e-10 -1.85435209e-09] [-1.46370713e-09 1.55281039e-09 -1.85435209e-09] [-6.12919681e-10 -2.04401275e-09 -1.85435209e-09]] stress = [-6.87504295e-11 -6.87504295e-11 6.58386038e-11 9.06357229e-26 1.19581371e-26 -4.27723109e-26] energy per atom = -4.172654608234719 =============================================== 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.