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 09:41:25 -129.457731 1.294740 BFGS: 1 09:41:25 -129.917066 0.962523 BFGS: 2 09:41:25 -130.551187 0.305236 BFGS: 3 09:41:26 -130.596933 0.301793 BFGS: 4 09:41:26 -130.618667 0.298519 BFGS: 5 09:41:26 -130.644963 0.256274 BFGS: 6 09:41:26 -130.665372 0.199350 BFGS: 7 09:41:26 -130.683407 0.165149 BFGS: 8 09:41:26 -130.696284 0.128235 BFGS: 9 09:41:26 -130.703816 0.141984 BFGS: 10 09:41:26 -130.709932 0.169952 BFGS: 11 09:41:27 -130.718289 0.204032 BFGS: 12 09:41:27 -130.734399 0.225433 BFGS: 13 09:41:27 -130.750442 0.243389 BFGS: 14 09:41:27 -130.764927 0.279477 BFGS: 15 09:41:27 -130.778364 0.269939 BFGS: 16 09:41:27 -130.795680 0.163579 BFGS: 17 09:41:27 -130.805189 0.044189 BFGS: 18 09:41:27 -130.805799 0.065038 BFGS: 19 09:41:28 -130.806143 0.071256 BFGS: 20 09:41:28 -130.806656 0.080920 BFGS: 21 09:41:29 -130.808434 0.106227 BFGS: 22 09:41:29 -130.813536 0.170559 BFGS: 23 09:41:29 -130.818988 0.222309 BFGS: 24 09:41:30 -130.824623 0.259278 BFGS: 25 09:41:30 -130.830568 0.283887 BFGS: 26 09:41:30 -130.837015 0.298419 BFGS: 27 09:41:31 -130.844148 0.304059 BFGS: 28 09:41:31 -130.852146 0.301917 BFGS: 29 09:41:32 -130.861146 0.292467 BFGS: 30 09:41:32 -130.871263 0.276436 BFGS: 31 09:41:32 -130.882489 0.253525 BFGS: 32 09:41:32 -130.894728 0.224806 BFGS: 33 09:41:33 -130.907364 0.187281 BFGS: 34 09:41:33 -130.919580 0.148263 BFGS: 35 09:41:33 -130.927917 0.078279 BFGS: 36 09:41:34 -130.927694 0.106063 BFGS: 37 09:41:34 -130.930687 0.063895 BFGS: 38 09:41:34 -130.930916 0.058570 BFGS: 39 09:41:35 -130.931420 0.059917 BFGS: 40 09:41:35 -130.932075 0.048694 BFGS: 41 09:41:35 -130.932586 0.024825 BFGS: 42 09:41:35 -130.932799 0.004719 BFGS: 43 09:41:36 -130.932831 0.001648 BFGS: 44 09:41:36 -130.932832 0.000275 BFGS: 45 09:41:36 -130.932832 0.000029 BFGS: 46 09:41:36 -130.932832 0.000006 BFGS: 47 09:41:37 -130.932832 0.000001 BFGS: 48 09:41:37 -130.932832 0.000000 BFGS: 49 09:41:37 -130.932832 0.000000 BFGS: 50 09:41:37 -130.932832 0.000000 BFGS: 51 09:41:38 -130.932832 0.000000 Minimization converged after 51 steps. Maximum force component: 1.0303798580404936e-09 eV/Angstrom Maximum stress component: 1.6914041659936595e-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 = [[6.56684832e-32 9.69129360e-32 2.18966262e-01] [6.66666667e-01 3.33333333e-01 5.52299595e-01] [3.33333333e-01 6.66666667e-01 8.85632928e-01] [1.00000000e+00 1.00000000e+00 7.81033738e-01] [6.66666667e-01 3.33333333e-01 1.14367072e-01] [3.33333333e-01 6.66666667e-01 4.47700405e-01] [7.39655421e-01 7.60344579e-01 2.60344579e-01] [2.39655421e-01 9.79310841e-01 2.60344579e-01] [2.06891588e-02 2.60344579e-01 2.60344579e-01] [4.06322087e-01 9.36779127e-02 5.93677913e-01] [9.06322087e-01 3.12644175e-01 5.93677913e-01] [6.87355825e-01 5.93677913e-01 5.93677913e-01] [7.29887539e-02 4.27011246e-01 9.27011246e-01] [5.72988754e-01 6.45977508e-01 9.27011246e-01] [3.54022492e-01 9.27011246e-01 9.27011246e-01] [2.60344579e-01 2.39655421e-01 7.39655421e-01] [7.60344579e-01 2.06891588e-02 7.39655421e-01] [9.79310841e-01 7.39655421e-01 7.39655421e-01] [9.27011246e-01 5.72988754e-01 7.29887539e-02] [4.27011246e-01 3.54022492e-01 7.29887539e-02] [6.45977508e-01 7.29887539e-02 7.29887539e-02] [5.93677913e-01 9.06322087e-01 4.06322087e-01] [9.36779127e-02 6.87355825e-01 4.06322087e-01] [3.12644175e-01 4.06322087e-01 4.06322087e-01]] cellpar = Cell([[9.399138545426654, 2.523612469788872e-13, 2.875711332048179e-17], [-4.6995692727135445, 8.13989275402887, 8.778879046420397e-17], [1.7228737627932273e-17, 4.764194827857591e-15, 5.75577336468755]]) forces = [[ 2.75705381e-27 7.62284017e-25 9.20938394e-10] [ 2.75643593e-27 7.62284373e-25 9.20938394e-10] [ 2.75684785e-27 7.62282946e-25 9.20938394e-10] [-2.75520016e-27 -7.62284017e-25 -9.20938394e-10] [-2.75622997e-27 -7.62282590e-25 -9.20938394e-10] [-2.75622997e-27 -7.62282233e-25 -9.20938394e-10] [ 2.89355215e-10 1.02272087e-09 -9.79362848e-10] [-1.03037986e-09 -2.60771466e-10 -9.79362848e-10] [ 7.41024643e-10 -7.61949400e-10 -9.79362848e-10] [ 2.89355215e-10 1.02272087e-09 -9.79362848e-10] [-1.03037986e-09 -2.60771466e-10 -9.79362848e-10] [ 7.41024643e-10 -7.61949400e-10 -9.79362848e-10] [ 2.89355215e-10 1.02272087e-09 -9.79362848e-10] [-1.03037986e-09 -2.60771466e-10 -9.79362848e-10] [ 7.41024643e-10 -7.61949400e-10 -9.79362848e-10] [-2.89355215e-10 -1.02272087e-09 9.79362848e-10] [ 1.03037986e-09 2.60771466e-10 9.79362848e-10] [-7.41024643e-10 7.61949400e-10 9.79362848e-10] [-2.89355215e-10 -1.02272087e-09 9.79362848e-10] [ 1.03037986e-09 2.60771466e-10 9.79362848e-10] [-7.41024643e-10 7.61949400e-10 9.79362848e-10] [-2.89355215e-10 -1.02272087e-09 9.79362848e-10] [ 1.03037986e-09 2.60771466e-10 9.79362848e-10] [-7.41024643e-10 7.61949400e-10 9.79362848e-10]] stress = [ 1.69140417e-10 1.69140417e-10 8.88337178e-11 -9.40255137e-26 1.55347821e-26 -4.62798177e-27] energy per atom = -2.2945775566105016 =============================================== 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.