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 09:36:07 -92.806079 2.242834 BFGS: 1 09:36:08 -93.023508 2.206830 BFGS: 2 09:36:08 -93.314264 2.176056 BFGS: 3 09:36:08 -93.768599 2.095136 BFGS: 4 09:36:08 -94.211406 2.010467 BFGS: 5 09:36:08 -94.650749 1.921674 BFGS: 6 09:36:08 -95.092573 1.828540 BFGS: 7 09:36:08 -95.539833 1.731187 BFGS: 8 09:36:08 -95.991881 1.630134 BFGS: 9 09:36:08 -96.221664 1.616576 BFGS: 10 09:36:08 -96.692682 1.728426 BFGS: 11 09:36:09 -97.160622 1.816136 BFGS: 12 09:36:09 -97.619165 1.868785 BFGS: 13 09:36:09 -98.060431 1.875788 BFGS: 14 09:36:09 -98.475414 1.827674 BFGS: 15 09:36:09 -98.854665 1.717056 BFGS: 16 09:36:09 -99.189225 1.539791 BFGS: 17 09:36:09 -99.471741 1.296291 BFGS: 18 09:36:09 -99.697663 0.993066 BFGS: 19 09:36:09 -99.866411 0.644709 BFGS: 20 09:36:09 -99.982373 0.537131 BFGS: 21 09:36:09 -100.037496 0.369110 BFGS: 22 09:36:10 -100.074070 0.191663 BFGS: 23 09:36:10 -100.091732 0.146038 BFGS: 24 09:36:10 -100.096132 0.129325 BFGS: 25 09:36:10 -100.097195 0.122488 BFGS: 26 09:36:10 -100.098881 0.112202 BFGS: 27 09:36:10 -100.100897 0.101016 BFGS: 28 09:36:10 -100.102568 0.093574 BFGS: 29 09:36:10 -100.103382 0.092626 BFGS: 30 09:36:11 -100.103908 0.093193 BFGS: 31 09:36:11 -100.104838 0.092355 BFGS: 32 09:36:11 -100.106783 0.091608 BFGS: 33 09:36:11 -100.109963 0.104967 BFGS: 34 09:36:11 -100.113036 0.079108 BFGS: 35 09:36:11 -100.115633 0.077645 BFGS: 36 09:36:11 -100.116877 0.071336 BFGS: 37 09:36:11 -100.118543 0.093447 BFGS: 38 09:36:11 -100.121547 0.149831 BFGS: 39 09:36:11 -100.124905 0.175331 BFGS: 40 09:36:11 -100.128039 0.173931 BFGS: 41 09:36:12 -100.130736 0.153106 BFGS: 42 09:36:12 -100.132681 0.115374 BFGS: 43 09:36:12 -100.133558 0.075995 BFGS: 44 09:36:12 -100.133961 0.077888 BFGS: 45 09:36:12 -100.135798 0.078949 BFGS: 46 09:36:12 -100.137994 0.069901 BFGS: 47 09:36:12 -100.141300 0.083286 BFGS: 48 09:36:12 -100.143223 0.050904 BFGS: 49 09:36:12 -100.143679 0.011256 BFGS: 50 09:36:12 -100.143710 0.000828 BFGS: 51 09:36:12 -100.143711 0.000131 BFGS: 52 09:36:13 -100.143711 0.000028 BFGS: 53 09:36:13 -100.143711 0.000002 BFGS: 54 09:36:13 -100.143711 0.000000 BFGS: 55 09:36:13 -100.143711 0.000000 BFGS: 56 09:36:13 -100.143711 0.000000 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.