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: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_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 15:14:58 -129.457731 1.294740 BFGS: 1 15:14:59 -129.917066 0.962523 BFGS: 2 15:14:59 -130.551187 0.305236 BFGS: 3 15:14:59 -130.596933 0.301793 BFGS: 4 15:14:59 -130.618667 0.298519 BFGS: 5 15:14:59 -130.644963 0.256274 BFGS: 6 15:14:59 -130.665372 0.199350 BFGS: 7 15:14:59 -130.683407 0.165149 BFGS: 8 15:14:59 -130.696284 0.128235 BFGS: 9 15:14:59 -130.703816 0.141984 BFGS: 10 15:14:59 -130.709932 0.169952 BFGS: 11 15:14:59 -130.718289 0.204032 BFGS: 12 15:14:59 -130.734399 0.225433 BFGS: 13 15:14:59 -130.750442 0.243389 BFGS: 14 15:14:59 -130.764927 0.279477 BFGS: 15 15:14:59 -130.778364 0.269939 BFGS: 16 15:14:59 -130.795680 0.163579 BFGS: 17 15:14:59 -130.805189 0.044189 BFGS: 18 15:14:59 -130.805799 0.065038 BFGS: 19 15:14:59 -130.806143 0.071256 BFGS: 20 15:14:59 -130.806656 0.080920 BFGS: 21 15:14:59 -130.808434 0.106227 BFGS: 22 15:14:59 -130.813536 0.170559 BFGS: 23 15:14:59 -130.818988 0.222309 BFGS: 24 15:14:59 -130.824623 0.259278 BFGS: 25 15:14:59 -130.830568 0.283887 BFGS: 26 15:14:59 -130.837015 0.298419 BFGS: 27 15:14:59 -130.844148 0.304059 BFGS: 28 15:14:59 -130.852146 0.301917 BFGS: 29 15:14:59 -130.861146 0.292467 BFGS: 30 15:14:59 -130.871263 0.276436 BFGS: 31 15:14:59 -130.882489 0.253525 BFGS: 32 15:14:59 -130.894728 0.224806 BFGS: 33 15:14:59 -130.907364 0.187281 BFGS: 34 15:14:59 -130.919580 0.148263 BFGS: 35 15:14:59 -130.927917 0.078279 BFGS: 36 15:15:00 -130.927694 0.106063 BFGS: 37 15:15:00 -130.930687 0.063895 BFGS: 38 15:15:00 -130.930916 0.058570 BFGS: 39 15:15:00 -130.931420 0.059917 BFGS: 40 15:15:00 -130.932075 0.048694 BFGS: 41 15:15:00 -130.932586 0.024825 BFGS: 42 15:15:00 -130.932799 0.004719 BFGS: 43 15:15:00 -130.932831 0.001648 BFGS: 44 15:15:00 -130.932832 0.000275 BFGS: 45 15:15:00 -130.932832 0.000029 BFGS: 46 15:15:00 -130.932832 0.000006 BFGS: 47 15:15:00 -130.932832 0.000001 BFGS: 48 15:15:00 -130.932832 0.000000 BFGS: 49 15:15:00 -130.932832 0.000000 BFGS: 50 15:15:00 -130.932832 0.000000 BFGS: 51 15:15:00 -130.932832 0.000000 Minimization converged after 51 steps. Maximum force component: 1.0303845696634674e-09 eV/Angstrom Maximum stress component: 1.6913947721644274e-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 = [[0. 0. 0.21896626] [0.66666667 0.33333333 0.5522996 ] [0.33333333 0.66666667 0.88563293] [1. 1. 0.78103374] [0.66666667 0.33333333 0.11436707] [0.33333333 0.66666667 0.4477004 ] [0.73965542 0.76034458 0.26034458] [0.23965542 0.97931084 0.26034458] [0.02068916 0.26034458 0.26034458] [0.40632209 0.09367791 0.59367791] [0.90632209 0.31264417 0.59367791] [0.68735583 0.59367791 0.59367791] [0.07298875 0.42701125 0.92701125] [0.57298875 0.64597751 0.92701125] [0.35402249 0.92701125 0.92701125] [0.26034458 0.23965542 0.73965542] [0.76034458 0.02068916 0.73965542] [0.97931084 0.73965542 0.73965542] [0.92701125 0.57298875 0.07298875] [0.42701125 0.35402249 0.07298875] [0.64597751 0.07298875 0.07298875] [0.59367791 0.90632209 0.40632209] [0.09367791 0.68735583 0.40632209] [0.31264417 0.40632209 0.40632209]] cellpar = Cell([[9.399138545426649, -5.772529820736892e-14, 2.875711332073879e-17], [-4.699569272713276, 8.139892754029027, 8.778879046408112e-17], [1.722873762793045e-17, 4.764194827857594e-15, 5.755773364687547]]) forces = [[ 2.75788497e-27 7.62284610e-25 9.20940835e-10] [ 2.75685516e-27 7.62284254e-25 9.20940835e-10] [ 2.75664920e-27 7.62284610e-25 9.20940835e-10] [-2.75623727e-27 -7.62284610e-25 -9.20940835e-10] [-2.75541343e-27 -7.62286037e-25 -9.20940835e-10] [-2.75623727e-27 -7.62284610e-25 -9.20940835e-10] [ 2.89362645e-10 1.02272202e-09 -9.79364475e-10] [-1.03038457e-09 -2.60765607e-10 -9.79364475e-10] [ 7.41021925e-10 -7.61956410e-10 -9.79364475e-10] [ 2.89362645e-10 1.02272202e-09 -9.79364475e-10] [-1.03038457e-09 -2.60765607e-10 -9.79364475e-10] [ 7.41021925e-10 -7.61956410e-10 -9.79364475e-10] [ 2.89362645e-10 1.02272202e-09 -9.79364475e-10] [-1.03038457e-09 -2.60765607e-10 -9.79364475e-10] [ 7.41021925e-10 -7.61956410e-10 -9.79364475e-10] [-2.89362645e-10 -1.02272202e-09 9.79364475e-10] [ 1.03038457e-09 2.60765607e-10 9.79364475e-10] [-7.41021925e-10 7.61956410e-10 9.79364475e-10] [-2.89362645e-10 -1.02272202e-09 9.79364475e-10] [ 1.03038457e-09 2.60765607e-10 9.79364475e-10] [-7.41021925e-10 7.61956410e-10 9.79364475e-10] [-2.89362645e-10 -1.02272202e-09 9.79364475e-10] [ 1.03038457e-09 2.60765607e-10 9.79364475e-10] [-7.41021925e-10 7.61956410e-10 9.79364475e-10]] stress = [ 1.69139477e-10 1.69139477e-10 8.88323932e-11 -9.40254030e-26 1.55345457e-26 9.02664775e-26] energy per atom = -2.2945775566105024 =============================================== 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.