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 16:16:12 -92.806079 2.242834 BFGS: 1 16:16:12 -93.023508 2.206830 BFGS: 2 16:16:13 -93.314264 2.176056 BFGS: 3 16:16:13 -93.768599 2.095136 BFGS: 4 16:16:13 -94.211406 2.010467 BFGS: 5 16:16:14 -94.650749 1.921674 BFGS: 6 16:16:14 -95.092573 1.828540 BFGS: 7 16:16:15 -95.539833 1.731187 BFGS: 8 16:16:15 -95.991881 1.630134 BFGS: 9 16:16:15 -96.221664 1.616576 BFGS: 10 16:16:16 -96.692682 1.728426 BFGS: 11 16:16:16 -97.160622 1.816136 BFGS: 12 16:16:16 -97.619165 1.868785 BFGS: 13 16:16:17 -98.060431 1.875788 BFGS: 14 16:16:18 -98.475414 1.827674 BFGS: 15 16:16:18 -98.854665 1.717056 BFGS: 16 16:16:18 -99.189225 1.539791 BFGS: 17 16:16:18 -99.471741 1.296291 BFGS: 18 16:16:19 -99.697663 0.993066 BFGS: 19 16:16:19 -99.866411 0.644709 BFGS: 20 16:16:19 -99.982373 0.537131 BFGS: 21 16:16:19 -100.037496 0.369110 BFGS: 22 16:16:20 -100.074070 0.191663 BFGS: 23 16:16:20 -100.091732 0.146038 BFGS: 24 16:16:20 -100.096132 0.129325 BFGS: 25 16:16:21 -100.097195 0.122488 BFGS: 26 16:16:21 -100.098881 0.112202 BFGS: 27 16:16:21 -100.100897 0.101016 BFGS: 28 16:16:22 -100.102568 0.093574 BFGS: 29 16:16:22 -100.103382 0.092626 BFGS: 30 16:16:22 -100.103908 0.093193 BFGS: 31 16:16:23 -100.104838 0.092355 BFGS: 32 16:16:23 -100.106783 0.091608 BFGS: 33 16:16:24 -100.109963 0.104967 BFGS: 34 16:16:24 -100.113036 0.079108 BFGS: 35 16:16:24 -100.115633 0.077645 BFGS: 36 16:16:24 -100.116877 0.071336 BFGS: 37 16:16:25 -100.118543 0.093447 BFGS: 38 16:16:25 -100.121547 0.149831 BFGS: 39 16:16:25 -100.124905 0.175331 BFGS: 40 16:16:25 -100.128039 0.173931 BFGS: 41 16:16:25 -100.130736 0.153106 BFGS: 42 16:16:25 -100.132681 0.115374 BFGS: 43 16:16:25 -100.133558 0.075995 BFGS: 44 16:16:25 -100.133961 0.077888 BFGS: 45 16:16:25 -100.135798 0.078949 BFGS: 46 16:16:25 -100.137994 0.069901 BFGS: 47 16:16:25 -100.141300 0.083286 BFGS: 48 16:16:25 -100.143223 0.050904 BFGS: 49 16:16:25 -100.143679 0.011256 BFGS: 50 16:16:25 -100.143710 0.000828 BFGS: 51 16:16:25 -100.143711 0.000131 BFGS: 52 16:16:25 -100.143711 0.000028 BFGS: 53 16:16:25 -100.143711 0.000002 BFGS: 54 16:16:25 -100.143711 0.000000 BFGS: 55 16:16:26 -100.143711 0.000000 BFGS: 56 16:16:26 -100.143711 0.000000 Minimization converged after 56 steps. Maximum force component: 3.1391490763870342e-09 eV/Angstrom Maximum stress component: 6.87504172329491e-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 = [[0. 0. 0.18766337] [0.66666667 0.33333333 0.52099671] [0.33333333 0.66666667 0.85433004] [1. 1. 0.81233663] [0.66666667 0.33333333 0.14566996] [0.33333333 0.66666667 0.47900329] [0.72922112 0.77077888 0.27077888] [0.22922112 0.95844225 0.27077888] [0.04155775 0.27077888 0.27077888] [0.39588779 0.10411221 0.60411221] [0.89588779 0.29177558 0.60411221] [0.70822442 0.60411221 0.60411221] [0.06255446 0.43744554 0.93744554] [0.56255446 0.62510892 0.93744554] [0.37489108 0.93744554 0.93744554] [0.27077888 0.22922112 0.72922112] [0.77077888 0.04155775 0.72922112] [0.95844225 0.72922112 0.72922112] [0.93744554 0.56255446 0.06255446] [0.43744554 0.37489108 0.06255446] [0.62510892 0.06255446 0.06255446] [0.60411221 0.89588779 0.39588779] [0.10411221 0.70822442 0.39588779] [0.29177558 0.39588779 0.39588779]] cellpar = Cell([[9.74161296518858, -1.7274124195882118e-13, 8.738659008569555e-17], [-4.870806482594141, 8.436484301689243, -4.204125047339859e-17], [5.0775541254018887e-17, 4.868921687389683e-15, 5.9654952633706]]) forces = [[-2.67193077e-26 -2.56211249e-24 -3.13914908e-09] [-2.67194144e-26 -2.56211230e-24 -3.13914908e-09] [-2.67195745e-26 -2.56211221e-24 -3.13914908e-09] [ 2.67187874e-26 2.56211265e-24 3.13914908e-09] [ 2.67190942e-26 2.56211267e-24 3.13914908e-09] [ 2.67189875e-26 2.56211267e-24 3.13914908e-09] [-2.07662794e-09 -4.91203671e-10 1.85435231e-09] [ 1.46370883e-09 -1.55281071e-09 1.85435231e-09] [ 6.12919112e-10 2.04401439e-09 1.85435231e-09] [-2.07662794e-09 -4.91203671e-10 1.85435231e-09] [ 1.46370883e-09 -1.55281071e-09 1.85435231e-09] [ 6.12919112e-10 2.04401439e-09 1.85435231e-09] [-2.07662794e-09 -4.91203671e-10 1.85435231e-09] [ 1.46370883e-09 -1.55281071e-09 1.85435231e-09] [ 6.12919112e-10 2.04401439e-09 1.85435231e-09] [ 2.07662794e-09 4.91203671e-10 -1.85435231e-09] [-1.46370883e-09 1.55281071e-09 -1.85435231e-09] [-6.12919112e-10 -2.04401439e-09 -1.85435231e-09] [ 2.07662794e-09 4.91203671e-10 -1.85435231e-09] [-1.46370883e-09 1.55281071e-09 -1.85435231e-09] [-6.12919112e-10 -2.04401439e-09 -1.85435231e-09] [ 2.07662794e-09 4.91203671e-10 -1.85435231e-09] [-1.46370883e-09 1.55281071e-09 -1.85435231e-09] [-6.12919112e-10 -2.04401439e-09 -1.85435231e-09]] stress = [-6.87504172e-11 -6.87504172e-11 6.58385150e-11 9.06356621e-26 1.19581217e-26 -1.89259423e-26] energy per atom = -4.17265460823472 =============================================== 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.