element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 15:56:52 -396.565160 0.497813 BFGS: 1 15:56:52 -396.620087 0.499898 BFGS: 2 15:56:52 -396.738416 0.500525 BFGS: 3 15:56:52 -396.758296 0.498924 BFGS: 4 15:56:52 -396.834931 0.490402 BFGS: 5 15:56:52 -396.901156 0.480423 BFGS: 6 15:56:52 -396.957597 0.469292 BFGS: 7 15:56:52 -397.006131 0.457590 BFGS: 8 15:56:52 -397.049103 0.448217 BFGS: 9 15:56:52 -397.088523 0.439225 BFGS: 10 15:56:52 -397.126034 0.430198 BFGS: 11 15:56:52 -397.162690 0.420874 BFGS: 12 15:56:52 -397.199241 0.411477 BFGS: 13 15:56:52 -397.236094 0.402022 BFGS: 14 15:56:52 -397.273964 0.392446 BFGS: 15 15:56:52 -397.311964 0.382400 BFGS: 16 15:56:52 -397.350516 0.371848 BFGS: 17 15:56:53 -397.389632 0.361354 BFGS: 18 15:56:53 -397.429158 0.350622 BFGS: 19 15:56:53 -397.468947 0.339600 BFGS: 20 15:56:53 -397.508800 0.328274 BFGS: 21 15:56:53 -397.548633 0.316614 BFGS: 22 15:56:53 -397.588300 0.304541 BFGS: 23 15:56:53 -397.627626 0.292189 BFGS: 24 15:56:53 -397.666439 0.279486 BFGS: 25 15:56:53 -397.704556 0.266390 BFGS: 26 15:56:53 -397.741808 0.253083 BFGS: 27 15:56:53 -397.777971 0.239570 BFGS: 28 15:56:53 -397.812858 0.225566 BFGS: 29 15:56:53 -397.846244 0.211096 BFGS: 30 15:56:53 -397.877953 0.196206 BFGS: 31 15:56:54 -397.907753 0.181052 BFGS: 32 15:56:54 -397.935388 0.165354 BFGS: 33 15:56:54 -397.960410 0.148125 BFGS: 34 15:56:54 -397.982820 0.132049 BFGS: 35 15:56:54 -398.002388 0.115455 BFGS: 36 15:56:55 -398.018919 0.098384 BFGS: 37 15:56:55 -398.031948 0.080713 BFGS: 38 15:56:55 -398.041369 0.062388 BFGS: 39 15:56:55 -398.046691 0.042939 BFGS: 40 15:56:55 -398.048142 0.036398 BFGS: 41 15:56:56 -398.049863 0.035716 BFGS: 42 15:56:56 -398.052176 0.035707 BFGS: 43 15:56:56 -398.053660 0.042901 BFGS: 44 15:56:56 -398.054483 0.048910 BFGS: 45 15:56:57 -398.055257 0.052587 BFGS: 46 15:56:57 -398.056407 0.053971 BFGS: 47 15:56:57 -398.057601 0.050555 BFGS: 48 15:56:57 -398.058406 0.043969 BFGS: 49 15:56:58 -398.058818 0.039112 BFGS: 50 15:56:58 -398.059194 0.036157 BFGS: 51 15:56:58 -398.059776 0.034501 BFGS: 52 15:56:58 -398.060457 0.035798 BFGS: 53 15:56:58 -398.061005 0.039362 BFGS: 54 15:56:58 -398.061411 0.042544 BFGS: 55 15:56:59 -398.061860 0.044477 BFGS: 56 15:56:59 -398.062463 0.044229 BFGS: 57 15:56:59 -398.063140 0.040647 BFGS: 58 15:56:59 -398.063747 0.034940 BFGS: 59 15:56:59 -398.064329 0.029434 BFGS: 60 15:56:59 -398.065194 0.032240 BFGS: 61 15:56:59 -398.066702 0.035691 BFGS: 62 15:56:59 -398.068602 0.037248 BFGS: 63 15:56:59 -398.071083 0.051899 BFGS: 64 15:56:59 -398.072878 0.049497 BFGS: 65 15:56:59 -398.073926 0.033504 BFGS: 66 15:56:59 -398.074695 0.031698 BFGS: 67 15:56:59 -398.075414 0.030700 BFGS: 68 15:56:59 -398.076308 0.039934 BFGS: 69 15:57:00 -398.077628 0.044331 BFGS: 70 15:57:00 -398.079035 0.044282 BFGS: 71 15:57:00 -398.080599 0.040562 BFGS: 72 15:57:00 -398.082248 0.033317 BFGS: 73 15:57:00 -398.083861 0.030347 BFGS: 74 15:57:00 -398.085295 0.029590 BFGS: 75 15:57:00 -398.086401 0.026864 BFGS: 76 15:57:00 -398.087003 0.022643 BFGS: 77 15:57:00 -398.087413 0.023493 BFGS: 78 15:57:00 -398.088263 0.026837 BFGS: 79 15:57:00 -398.089097 0.033286 BFGS: 80 15:57:00 -398.090236 0.042756 BFGS: 81 15:57:00 -398.091499 0.041053 BFGS: 82 15:57:00 -398.092585 0.032854 BFGS: 83 15:57:00 -398.093428 0.020680 BFGS: 84 15:57:00 -398.093846 0.011948 BFGS: 85 15:57:00 -398.094022 0.012006 BFGS: 86 15:57:00 -398.094150 0.008880 BFGS: 87 15:57:00 -398.094220 0.005048 BFGS: 88 15:57:00 -398.094269 0.004839 BFGS: 89 15:57:01 -398.094305 0.006487 BFGS: 90 15:57:01 -398.094353 0.008136 BFGS: 91 15:57:01 -398.094434 0.009195 BFGS: 92 15:57:01 -398.094575 0.008814 BFGS: 93 15:57:01 -398.094752 0.006557 BFGS: 94 15:57:01 -398.094885 0.007306 BFGS: 95 15:57:01 -398.094936 0.005432 BFGS: 96 15:57:01 -398.094950 0.003244 BFGS: 97 15:57:01 -398.094957 0.001315 BFGS: 98 15:57:01 -398.094961 0.001283 BFGS: 99 15:57:01 -398.094962 0.001108 BFGS: 100 15:57:01 -398.094963 0.001099 BFGS: 101 15:57:01 -398.094963 0.001043 BFGS: 102 15:57:02 -398.094963 0.000979 BFGS: 103 15:57:02 -398.094963 0.000980 BFGS: 104 15:57:02 -398.094963 0.000996 BFGS: 105 15:57:02 -398.094963 0.001012 BFGS: 106 15:57:02 -398.094964 0.001026 BFGS: 107 15:57:02 -398.094965 0.001027 BFGS: 108 15:57:02 -398.094966 0.001570 BFGS: 109 15:57:02 -398.094969 0.002397 BFGS: 110 15:57:02 -398.094974 0.002890 BFGS: 111 15:57:02 -398.094978 0.002415 BFGS: 112 15:57:02 -398.094981 0.001150 BFGS: 113 15:57:02 -398.094982 0.000254 BFGS: 114 15:57:02 -398.094982 0.000095 BFGS: 115 15:57:02 -398.094982 0.000047 BFGS: 116 15:57:02 -398.094982 0.000021 BFGS: 117 15:57:02 -398.094982 0.000012 BFGS: 118 15:57:02 -398.094982 0.000006 BFGS: 119 15:57:02 -398.094982 0.000001 BFGS: 120 15:57:02 -398.094982 0.000001 BFGS: 121 15:57:03 -398.094982 0.000000 BFGS: 122 15:57:03 -398.094982 0.000000 BFGS: 123 15:57:03 -398.094982 0.000000 BFGS: 124 15:57:03 -398.094982 0.000000 BFGS: 125 15:57:03 -398.094982 0.000000 BFGS: 126 15:57:03 -398.094982 0.000000 BFGS: 127 15:57:03 -398.094982 0.000000 Minimization converged after 127 steps. Maximum force component: 6.8122354982469105e-09 eV/Angstrom Maximum stress component: 4.160222173258769e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[0.00000000e+00 1.43661208e-01 2.50000000e-01] [0.00000000e+00 8.56338792e-01 7.50000000e-01] [5.00000000e-01 6.43661208e-01 2.50000000e-01] [5.00000000e-01 3.56338792e-01 7.50000000e-01] [3.95291203e-01 1.38122874e-16 6.16449201e-36] [6.04708797e-01 1.38122874e-16 5.00000000e-01] [8.95291203e-01 5.00000000e-01 5.62401377e-36] [1.04708797e-01 5.00000000e-01 5.00000000e-01] [6.04708797e-01 1.38122874e-16 0.00000000e+00] [3.95291203e-01 1.38122874e-16 5.00000000e-01] [1.04708797e-01 5.00000000e-01 0.00000000e+00] [8.95291203e-01 5.00000000e-01 5.00000000e-01] [3.66382824e-37 7.49602980e-01 5.57121674e-01] [0.00000000e+00 2.50397020e-01 5.71216741e-02] [0.00000000e+00 7.49602980e-01 9.42878326e-01] [9.42376300e-38 2.50397020e-01 4.42878326e-01] [5.00000000e-01 2.49602980e-01 5.57121674e-01] [5.00000000e-01 7.50397020e-01 5.71216741e-02] [5.00000000e-01 2.49602980e-01 9.42878326e-01] [5.00000000e-01 7.50397020e-01 4.42878326e-01] [0.00000000e+00 5.74648382e-01 6.29636802e-01] [0.00000000e+00 4.25351618e-01 1.29636802e-01] [0.00000000e+00 5.74648382e-01 8.70363198e-01] [0.00000000e+00 4.25351618e-01 3.70363198e-01] [5.00000000e-01 7.46483823e-02 6.29636802e-01] [5.00000000e-01 9.25351618e-01 1.29636802e-01] [5.00000000e-01 7.46483823e-02 8.70363198e-01] [5.00000000e-01 9.25351618e-01 3.70363198e-01] [1.16102160e-01 4.30195488e-02 2.50000000e-01] [8.83897840e-01 9.56980451e-01 7.50000000e-01] [8.83897840e-01 4.30195488e-02 2.50000000e-01] [1.16102160e-01 9.56980451e-01 7.50000000e-01] [6.16102160e-01 5.43019549e-01 2.50000000e-01] [3.83897840e-01 4.56980451e-01 7.50000000e-01] [3.83897840e-01 5.43019549e-01 2.50000000e-01] [6.16102160e-01 4.56980451e-01 7.50000000e-01] [4.29887469e-01 3.70113580e-01 2.50000000e-01] [5.70112531e-01 6.29886420e-01 7.50000000e-01] [5.70112531e-01 3.70113580e-01 2.50000000e-01] [4.29887469e-01 6.29886420e-01 7.50000000e-01] [9.29887469e-01 8.70113580e-01 2.50000000e-01] [7.01125311e-02 1.29886420e-01 7.50000000e-01] [7.01125311e-02 8.70113580e-01 2.50000000e-01] [9.29887469e-01 1.29886420e-01 7.50000000e-01] [6.20550862e-01 2.85381263e-01 4.42789479e-01] [3.79449138e-01 7.14618737e-01 9.42789479e-01] [3.79449138e-01 2.85381263e-01 5.72105210e-02] [6.20550862e-01 7.14618737e-01 5.57210521e-01] [1.20550862e-01 7.85381263e-01 4.42789479e-01] [8.79449138e-01 2.14618737e-01 9.42789479e-01] [8.79449138e-01 7.85381263e-01 5.72105210e-02] [1.20550862e-01 2.14618737e-01 5.57210521e-01] [3.79449138e-01 7.14618737e-01 5.57210521e-01] [6.20550862e-01 2.85381263e-01 5.72105210e-02] [6.20550862e-01 7.14618737e-01 9.42789479e-01] [3.79449138e-01 2.85381263e-01 4.42789479e-01] [8.79449138e-01 2.14618737e-01 5.57210521e-01] [1.20550862e-01 7.85381263e-01 5.72105210e-02] [1.20550862e-01 2.14618737e-01 9.42789479e-01] [8.79449138e-01 7.85381263e-01 4.42789479e-01] [6.77230691e-01 1.24897447e-01 3.71998858e-01] [3.22769309e-01 8.75102553e-01 8.71998858e-01] [3.22769309e-01 1.24897447e-01 1.28001142e-01] [6.77230691e-01 8.75102553e-01 6.28001142e-01] [1.77230691e-01 6.24897447e-01 3.71998858e-01] [8.22769309e-01 3.75102553e-01 8.71998858e-01] [8.22769309e-01 6.24897447e-01 1.28001142e-01] [1.77230691e-01 3.75102553e-01 6.28001142e-01] [3.22769309e-01 8.75102553e-01 6.28001142e-01] [6.77230691e-01 1.24897447e-01 1.28001142e-01] [6.77230691e-01 8.75102553e-01 8.71998858e-01] [3.22769309e-01 1.24897447e-01 3.71998858e-01] [8.22769309e-01 3.75102553e-01 6.28001142e-01] [1.77230691e-01 6.24897447e-01 1.28001142e-01] [1.77230691e-01 3.75102553e-01 8.71998858e-01] [8.22769309e-01 6.24897447e-01 3.71998858e-01] [8.07230931e-01 8.22114448e-02 4.43490965e-01] [1.92769069e-01 9.17788555e-01 9.43490965e-01] [1.92769069e-01 8.22114448e-02 5.65090348e-02] [8.07230931e-01 9.17788555e-01 5.56509035e-01] [3.07230931e-01 5.82211445e-01 4.43490965e-01] [6.92769069e-01 4.17788555e-01 9.43490965e-01] [6.92769069e-01 5.82211445e-01 5.65090348e-02] [3.07230931e-01 4.17788555e-01 5.56509035e-01] [1.92769069e-01 9.17788555e-01 5.56509035e-01] [8.07230931e-01 8.22114448e-02 5.65090348e-02] [8.07230931e-01 9.17788555e-01 9.43490965e-01] [1.92769069e-01 8.22114448e-02 4.43490965e-01] [6.92769069e-01 4.17788555e-01 5.56509035e-01] [3.07230931e-01 5.82211445e-01 5.65090348e-02] [3.07230931e-01 4.17788555e-01 9.43490965e-01] [6.92769069e-01 5.82211445e-01 4.43490965e-01]] cellpar = Cell([[16.64197325464094, -3.347437521335356e-37, 0.0], [8.196518068086308e-38, 12.672550110339829, 0.0], [0.0, 0.0, 9.70570533193822]]) forces = [[ 1.40124398e-47 2.16644853e-09 -2.99080136e-32] [-1.40124398e-47 -2.16644853e-09 0.00000000e+00] [ 1.40124398e-47 2.16644853e-09 -5.98160273e-32] [-1.40124398e-47 -2.16644853e-09 0.00000000e+00] [-4.96660301e-09 9.99003725e-47 2.39264109e-31] [ 4.96660301e-09 -9.99003725e-47 -1.19632055e-31] [-4.96660301e-09 9.99003725e-47 -3.88804177e-31] [ 4.96660301e-09 -9.99003725e-47 0.00000000e+00] [ 4.96660301e-09 6.24804959e-31 -2.39264109e-31] [-4.96660301e-09 9.99003725e-47 1.19632055e-31] [ 4.96660301e-09 3.12402480e-31 3.88804177e-31] [-4.96660301e-09 9.99003725e-47 0.00000000e+00] [-2.81944380e-48 -4.35911232e-10 5.04265683e-10] [ 2.81944380e-48 4.35911232e-10 5.04265683e-10] [-2.81944380e-48 -4.35911232e-10 -5.04265683e-10] [ 1.02564079e-31 4.35911232e-10 -5.04265683e-10] [-2.81944380e-48 -4.35911232e-10 5.04265683e-10] [ 2.81944380e-48 4.35911232e-10 5.04265683e-10] [-2.81944380e-48 -4.35911232e-10 -5.04265683e-10] [ 2.81944380e-48 4.35911232e-10 -5.04265683e-10] [ 1.69949387e-47 2.62756955e-09 6.81223550e-09] [-1.69949387e-47 -2.62756955e-09 6.81223550e-09] [ 1.69949387e-47 2.62756955e-09 -6.81223550e-09] [-1.69949387e-47 -2.62756955e-09 -6.81223550e-09] [ 1.69949387e-47 2.62756955e-09 6.81223550e-09] [-1.69949387e-47 -2.62756955e-09 6.81223550e-09] [ 1.69949387e-47 2.62756955e-09 -6.81223550e-09] [-1.69949387e-47 -2.62756955e-09 -6.81223550e-09] [ 1.53675012e-09 -2.18562992e-09 -2.39264109e-31] [-1.53675012e-09 2.18562992e-09 2.39264109e-31] [-1.53675012e-09 -2.18562992e-09 -4.78528218e-31] [ 1.53675012e-09 2.18562992e-09 4.78528218e-31] [ 1.53675012e-09 -2.18562992e-09 -4.78528218e-31] [-1.53675012e-09 2.18562992e-09 4.78528218e-31] [-1.53675012e-09 -2.18562992e-09 -4.78528218e-31] [ 1.53675012e-09 2.18562992e-09 4.78528218e-31] [ 2.44578976e-09 2.62703379e-09 0.00000000e+00] [-2.44578976e-09 -2.62703379e-09 -5.98160273e-32] [-2.44578976e-09 2.62703379e-09 0.00000000e+00] [ 2.44578976e-09 -2.62703379e-09 5.98160273e-32] [ 2.44578976e-09 2.62703379e-09 0.00000000e+00] [-2.44578976e-09 -2.62703379e-09 2.99080136e-32] [-2.44578976e-09 2.62703379e-09 0.00000000e+00] [ 2.44578976e-09 -2.62703379e-09 -2.24310102e-32] [ 1.45353729e-09 2.08891463e-09 2.83906369e-09] [-1.45353729e-09 -2.08891463e-09 2.83906369e-09] [-1.45353729e-09 2.08891463e-09 -2.83906369e-09] [ 1.45353729e-09 -2.08891463e-09 -2.83906369e-09] [ 1.45353729e-09 2.08891463e-09 2.83906369e-09] [-1.45353729e-09 -2.08891463e-09 2.83906369e-09] [-1.45353729e-09 2.08891463e-09 -2.83906369e-09] [ 1.45353729e-09 -2.08891463e-09 -2.83906369e-09] [-1.45353729e-09 -2.08891463e-09 -2.83906369e-09] [ 1.45353729e-09 2.08891463e-09 -2.83906369e-09] [ 1.45353729e-09 -2.08891463e-09 2.83906369e-09] [-1.45353729e-09 2.08891463e-09 2.83906369e-09] [-1.45353729e-09 -2.08891463e-09 -2.83906369e-09] [ 1.45353729e-09 2.08891463e-09 -2.83906369e-09] [ 1.45353729e-09 -2.08891463e-09 2.83906369e-09] [-1.45353729e-09 2.08891463e-09 2.83906369e-09] [-2.59614339e-11 -2.09056132e-09 1.30588442e-10] [ 2.59614339e-11 2.09056132e-09 1.30588442e-10] [ 2.59614339e-11 -2.09056132e-09 -1.30588442e-10] [-2.59614339e-11 2.09056132e-09 -1.30588442e-10] [-2.59614339e-11 -2.09056132e-09 1.30588442e-10] [ 2.59614339e-11 2.09056132e-09 1.30588442e-10] [ 2.59614339e-11 -2.09056132e-09 -1.30588442e-10] [-2.59614339e-11 2.09056132e-09 -1.30588442e-10] [ 2.59614339e-11 2.09056132e-09 -1.30588442e-10] [-2.59614339e-11 -2.09056132e-09 -1.30588442e-10] [-2.59614339e-11 2.09056132e-09 1.30588442e-10] [ 2.59614339e-11 -2.09056132e-09 1.30588442e-10] [ 2.59614339e-11 2.09056132e-09 -1.30588442e-10] [-2.59614339e-11 -2.09056132e-09 -1.30588442e-10] [-2.59614339e-11 2.09056132e-09 1.30588442e-10] [ 2.59614339e-11 -2.09056132e-09 1.30588442e-10] [ 1.28300259e-09 4.98530780e-09 -8.98922853e-10] [-1.28300259e-09 -4.98530780e-09 -8.98922853e-10] [-1.28300259e-09 4.98530780e-09 8.98922853e-10] [ 1.28300259e-09 -4.98530780e-09 8.98922853e-10] [ 1.28300259e-09 4.98530780e-09 -8.98922853e-10] [-1.28300259e-09 -4.98530780e-09 -8.98922853e-10] [-1.28300259e-09 4.98530780e-09 8.98922853e-10] [ 1.28300259e-09 -4.98530780e-09 8.98922853e-10] [-1.28300259e-09 -4.98530780e-09 8.98922853e-10] [ 1.28300259e-09 4.98530780e-09 8.98922853e-10] [ 1.28300259e-09 -4.98530780e-09 -8.98922853e-10] [-1.28300259e-09 4.98530780e-09 -8.98922853e-10] [-1.28300259e-09 -4.98530780e-09 8.98922853e-10] [ 1.28300259e-09 4.98530780e-09 8.98922853e-10] [ 1.28300259e-09 -4.98530780e-09 -8.98922853e-10] [-1.28300259e-09 4.98530780e-09 -8.98922853e-10]] stress = [ 2.11550696e-12 -4.16022217e-11 -5.68014585e-12 0.00000000e+00 0.00000000e+00 2.33782293e-34] energy per atom = -4.327119371216155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0