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: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_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 17:57:43 -408.434233 5.887239 BFGS: 1 17:57:43 -410.888433 2.883216 BFGS: 2 17:57:43 -412.180798 2.489566 BFGS: 3 17:57:43 -412.142104 3.643374 BFGS: 4 17:57:44 -412.735076 1.606174 BFGS: 5 17:57:44 -412.980200 0.960789 BFGS: 6 17:57:44 -413.089553 0.724476 BFGS: 7 17:57:44 -413.145806 0.492225 BFGS: 8 17:57:45 -413.191222 0.488985 BFGS: 9 17:57:45 -413.212425 0.143213 BFGS: 10 17:57:45 -413.216969 0.138949 BFGS: 11 17:57:46 -413.220582 0.134072 BFGS: 12 17:57:46 -413.222863 0.131920 BFGS: 13 17:57:46 -413.224481 0.131706 BFGS: 14 17:57:47 -413.226073 0.131952 BFGS: 15 17:57:47 -413.228284 0.131419 BFGS: 16 17:57:47 -413.230750 0.128768 BFGS: 17 17:57:48 -413.232877 0.123849 BFGS: 18 17:57:48 -413.234601 0.117724 BFGS: 19 17:57:48 -413.236412 0.110156 BFGS: 20 17:57:49 -413.238719 0.124763 BFGS: 21 17:57:49 -413.241788 0.093886 BFGS: 22 17:57:49 -413.245294 0.074758 BFGS: 23 17:57:50 -413.248931 0.077436 BFGS: 24 17:57:50 -413.252626 0.097408 BFGS: 25 17:57:50 -413.256222 0.123302 BFGS: 26 17:57:51 -413.259562 0.126857 BFGS: 27 17:57:51 -413.262517 0.111002 BFGS: 28 17:57:52 -413.265008 0.078635 BFGS: 29 17:57:52 -413.267030 0.040089 BFGS: 30 17:57:52 -413.268590 0.043572 BFGS: 31 17:57:53 -413.269725 0.049453 BFGS: 32 17:57:53 -413.270816 0.051104 BFGS: 33 17:57:54 -413.271299 0.038857 BFGS: 34 17:57:54 -413.271643 0.037235 BFGS: 35 17:57:54 -413.271976 0.035657 BFGS: 36 17:57:55 -413.272313 0.041409 BFGS: 37 17:57:55 -413.272591 0.033869 BFGS: 38 17:57:55 -413.272844 0.033516 BFGS: 39 17:57:56 -413.273147 0.033328 BFGS: 40 17:57:56 -413.273543 0.051741 BFGS: 41 17:57:57 -413.273967 0.056035 BFGS: 42 17:57:57 -413.274294 0.032155 BFGS: 43 17:57:57 -413.274505 0.020881 BFGS: 44 17:57:58 -413.274690 0.027639 BFGS: 45 17:57:58 -413.274949 0.049267 BFGS: 46 17:57:58 -413.275317 0.055641 BFGS: 47 17:57:59 -413.275728 0.036964 BFGS: 48 17:57:59 -413.276044 0.013183 BFGS: 49 17:57:59 -413.276228 0.018156 BFGS: 50 17:58:00 -413.276340 0.022420 BFGS: 51 17:58:00 -413.276422 0.013623 BFGS: 52 17:58:00 -413.276478 0.006036 BFGS: 53 17:58:01 -413.276512 0.008555 BFGS: 54 17:58:01 -413.276531 0.008726 BFGS: 55 17:58:02 -413.276539 0.003987 BFGS: 56 17:58:02 -413.276540 0.001066 BFGS: 57 17:58:02 -413.276541 0.001013 BFGS: 58 17:58:03 -413.276541 0.001008 BFGS: 59 17:58:03 -413.276541 0.000990 BFGS: 60 17:58:03 -413.276541 0.000967 BFGS: 61 17:58:04 -413.276541 0.001138 BFGS: 62 17:58:04 -413.276542 0.001954 BFGS: 63 17:58:04 -413.276543 0.002550 BFGS: 64 17:58:05 -413.276545 0.002300 BFGS: 65 17:58:05 -413.276546 0.001058 BFGS: 66 17:58:05 -413.276547 0.000716 BFGS: 67 17:58:06 -413.276547 0.000797 BFGS: 68 17:58:06 -413.276548 0.000627 BFGS: 69 17:58:06 -413.276548 0.000218 BFGS: 70 17:58:07 -413.276548 0.000024 BFGS: 71 17:58:07 -413.276548 0.000014 BFGS: 72 17:58:07 -413.276548 0.000007 BFGS: 73 17:58:08 -413.276548 0.000002 BFGS: 74 17:58:08 -413.276548 0.000001 BFGS: 75 17:58:08 -413.276548 0.000000 BFGS: 76 17:58:09 -413.276548 0.000000 BFGS: 77 17:58:09 -413.276548 0.000000 BFGS: 78 17:58:09 -413.276548 0.000000 BFGS: 79 17:58:10 -413.276548 0.000000 BFGS: 80 17:58:10 -413.276548 0.000000 Minimization converged after 80 steps. Maximum force component: 5.083906452069133e-09 eV/Angstrom Maximum stress component: 7.772831150500064e-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 1.42033889e-01 2.50000000e-01] [4.84325385e-38 8.57966111e-01 7.50000000e-01] [5.00000000e-01 6.42033889e-01 2.50000000e-01] [5.00000000e-01 3.57966111e-01 7.50000000e-01] [3.94328450e-01 1.38122874e-16 0.00000000e+00] [6.05671550e-01 1.38122874e-16 5.00000000e-01] [8.94328450e-01 5.00000000e-01 0.00000000e+00] [1.05671550e-01 5.00000000e-01 5.00000000e-01] [6.05671550e-01 1.38122874e-16 6.13020304e-36] [3.94328450e-01 1.38122874e-16 5.00000000e-01] [1.05671550e-01 5.00000000e-01 5.51453787e-36] [8.94328450e-01 5.00000000e-01 5.00000000e-01] [5.28780159e-36 7.57271672e-01 5.59963277e-01] [0.00000000e+00 2.42728328e-01 5.99632769e-02] [0.00000000e+00 7.57271672e-01 9.40036723e-01] [0.00000000e+00 2.42728328e-01 4.40036723e-01] [5.00000000e-01 2.57271672e-01 5.59963277e-01] [5.00000000e-01 7.42728328e-01 5.99632769e-02] [5.00000000e-01 2.57271672e-01 9.40036723e-01] [5.00000000e-01 7.42728328e-01 4.40036723e-01] [1.45687027e-35 5.88630725e-01 6.33304496e-01] [5.04115706e-36 4.11369275e-01 1.33304496e-01] [7.15780159e-36 5.88630725e-01 8.66695504e-01] [0.00000000e+00 4.11369275e-01 3.66695504e-01] [5.00000000e-01 8.86307245e-02 6.33304496e-01] [5.00000000e-01 9.11369275e-01 1.33304496e-01] [5.00000000e-01 8.86307245e-02 8.66695504e-01] [5.00000000e-01 9.11369275e-01 3.66695504e-01] [1.15959706e-01 4.30054703e-02 2.50000000e-01] [8.84040294e-01 9.56994530e-01 7.50000000e-01] [8.84040294e-01 4.30054703e-02 2.50000000e-01] [1.15959706e-01 9.56994530e-01 7.50000000e-01] [6.15959706e-01 5.43005470e-01 2.50000000e-01] [3.84040294e-01 4.56994530e-01 7.50000000e-01] [3.84040294e-01 5.43005470e-01 2.50000000e-01] [6.15959706e-01 4.56994530e-01 7.50000000e-01] [4.28923012e-01 3.71255749e-01 2.50000000e-01] [5.71076988e-01 6.28744251e-01 7.50000000e-01] [5.71076988e-01 3.71255749e-01 2.50000000e-01] [4.28923012e-01 6.28744251e-01 7.50000000e-01] [9.28923012e-01 8.71255749e-01 2.50000000e-01] [7.10769884e-02 1.28744251e-01 7.50000000e-01] [7.10769884e-02 8.71255749e-01 2.50000000e-01] [9.28923012e-01 1.28744251e-01 7.50000000e-01] [6.19401337e-01 2.88682253e-01 4.39932886e-01] [3.80598663e-01 7.11317747e-01 9.39932886e-01] [3.80598663e-01 2.88682253e-01 6.00671138e-02] [6.19401337e-01 7.11317747e-01 5.60067114e-01] [1.19401337e-01 7.88682253e-01 4.39932886e-01] [8.80598663e-01 2.11317747e-01 9.39932886e-01] [8.80598663e-01 7.88682253e-01 6.00671138e-02] [1.19401337e-01 2.11317747e-01 5.60067114e-01] [3.80598663e-01 7.11317747e-01 5.60067114e-01] [6.19401337e-01 2.88682253e-01 6.00671138e-02] [6.19401337e-01 7.11317747e-01 9.39932886e-01] [3.80598663e-01 2.88682253e-01 4.39932886e-01] [8.80598663e-01 2.11317747e-01 5.60067114e-01] [1.19401337e-01 7.88682253e-01 6.00671138e-02] [1.19401337e-01 2.11317747e-01 9.39932886e-01] [8.80598663e-01 7.88682253e-01 4.39932886e-01] [6.77359067e-01 1.25407368e-01 3.71906024e-01] [3.22640933e-01 8.74592632e-01 8.71906024e-01] [3.22640933e-01 1.25407368e-01 1.28093976e-01] [6.77359067e-01 8.74592632e-01 6.28093976e-01] [1.77359067e-01 6.25407368e-01 3.71906024e-01] [8.22640933e-01 3.74592632e-01 8.71906024e-01] [8.22640933e-01 6.25407368e-01 1.28093976e-01] [1.77359067e-01 3.74592632e-01 6.28093976e-01] [3.22640933e-01 8.74592632e-01 6.28093976e-01] [6.77359067e-01 1.25407368e-01 1.28093976e-01] [6.77359067e-01 8.74592632e-01 8.71906024e-01] [3.22640933e-01 1.25407368e-01 3.71906024e-01] [8.22640933e-01 3.74592632e-01 6.28093976e-01] [1.77359067e-01 6.25407368e-01 1.28093976e-01] [1.77359067e-01 3.74592632e-01 8.71906024e-01] [8.22640933e-01 6.25407368e-01 3.71906024e-01] [8.08901582e-01 8.05297261e-02 4.40704347e-01] [1.91098418e-01 9.19470274e-01 9.40704347e-01] [1.91098418e-01 8.05297261e-02 5.92956527e-02] [8.08901582e-01 9.19470274e-01 5.59295653e-01] [3.08901582e-01 5.80529726e-01 4.40704347e-01] [6.91098418e-01 4.19470274e-01 9.40704347e-01] [6.91098418e-01 5.80529726e-01 5.92956527e-02] [3.08901582e-01 4.19470274e-01 5.59295653e-01] [1.91098418e-01 9.19470274e-01 5.59295653e-01] [8.08901582e-01 8.05297261e-02 5.92956527e-02] [8.08901582e-01 9.19470274e-01 9.40704347e-01] [1.91098418e-01 8.05297261e-02 4.40704347e-01] [6.91098418e-01 4.19470274e-01 5.59295653e-01] [3.08901582e-01 5.80529726e-01 5.92956527e-02] [3.08901582e-01 4.19470274e-01 9.40704347e-01] [6.91098418e-01 5.80529726e-01 4.40704347e-01]] cellpar = Cell([[16.678464578973426, 4.7776757557938375e-37, 0.0], [-2.644228018481681e-36, 12.885523010221164, 0.0], [0.0, 0.0, 10.054489622065525]]) forces = [[-8.22311792e-31 3.04243837e-09 0.00000000e+00] [ 4.11155896e-31 -3.04243837e-09 0.00000000e+00] [-8.22311792e-31 3.04243837e-09 0.00000000e+00] [ 4.11155896e-31 -3.04243837e-09 0.00000000e+00] [-5.19959336e-10 9.92664585e-32 8.36535282e-31] [ 5.19959336e-10 1.48946391e-47 0.00000000e+00] [-5.19959336e-10 -1.48946391e-47 -4.95724612e-31] [ 5.19959336e-10 1.48946391e-47 2.47862306e-31] [ 5.19959336e-10 -7.94131668e-32 1.23931153e-31] [-5.19959336e-10 -1.48946391e-47 0.00000000e+00] [ 5.19959336e-10 1.48946391e-47 4.95724612e-31] [-5.19959336e-10 -1.48946391e-47 -2.47862306e-31] [ 6.22676781e-47 -3.03435102e-10 -3.25407997e-09] [-6.22676781e-47 3.03435102e-10 -3.25407997e-09] [ 6.22676781e-47 -3.03435102e-10 3.25407997e-09] [-6.22676781e-47 3.03435102e-10 3.25407997e-09] [ 6.22676781e-47 -3.03435102e-10 -3.25407997e-09] [-6.22676781e-47 3.03435102e-10 -3.25407997e-09] [ 6.22676781e-47 -3.03435102e-10 3.25407997e-09] [-6.22676781e-47 3.03435102e-10 3.25407997e-09] [ 1.53957799e-46 -7.50247990e-10 -1.59470202e-09] [-1.53957799e-46 7.50247990e-10 -1.59470202e-09] [-4.11155896e-31 -7.50247990e-10 1.59470202e-09] [ 4.11155896e-31 7.50247990e-10 1.59470202e-09] [ 1.53957799e-46 -7.50247990e-10 -1.59470202e-09] [-1.53957799e-46 7.50247990e-10 -1.59470202e-09] [-4.11155896e-31 -7.50247990e-10 1.59470202e-09] [ 4.11155896e-31 7.50247990e-10 1.59470202e-09] [ 3.86246885e-09 -2.96390024e-09 0.00000000e+00] [-3.86246885e-09 2.96390024e-09 6.19655764e-32] [-3.86246885e-09 -2.96390024e-09 -1.23931153e-31] [ 3.86246885e-09 2.96390024e-09 1.23931153e-31] [ 3.86246885e-09 -2.96390024e-09 0.00000000e+00] [-3.86246885e-09 2.96390024e-09 0.00000000e+00] [-3.86246885e-09 -2.96390024e-09 -1.23931153e-31] [ 3.86246885e-09 2.96390024e-09 1.23931153e-31] [ 5.08390645e-09 1.94177227e-09 0.00000000e+00] [-5.08390645e-09 -1.94177227e-09 0.00000000e+00] [-5.08390645e-09 1.94177227e-09 0.00000000e+00] [ 5.08390645e-09 -1.94177227e-09 -6.19655764e-32] [ 5.08390645e-09 1.94177227e-09 0.00000000e+00] [-5.08390645e-09 -1.94177227e-09 -1.23931153e-31] [-5.08390645e-09 1.94177227e-09 0.00000000e+00] [ 5.08390645e-09 -1.94177227e-09 0.00000000e+00] [-1.78415237e-09 6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 -6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 -6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 -6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 -6.61893912e-10 -1.65955009e-09] [ 1.78415237e-09 -6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 -6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 -6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 6.61893912e-10 -1.65955009e-09] [-1.78415237e-09 -6.61893912e-10 1.65955009e-09] [ 1.78415237e-09 6.61893912e-10 1.65955009e-09] [ 4.57448159e-09 -1.55131729e-09 1.09139547e-09] [-4.57448159e-09 1.55131729e-09 1.09139547e-09] [-4.57448159e-09 -1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 -1.55131729e-09 1.09139547e-09] [-4.57448159e-09 1.55131729e-09 1.09139547e-09] [-4.57448159e-09 -1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 1.55131729e-09 -1.09139547e-09] [-4.57448159e-09 1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 -1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 1.55131729e-09 1.09139547e-09] [-4.57448159e-09 -1.55131729e-09 1.09139547e-09] [-4.57448159e-09 1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 -1.55131729e-09 -1.09139547e-09] [ 4.57448159e-09 1.55131729e-09 1.09139547e-09] [-4.57448159e-09 -1.55131729e-09 1.09139547e-09] [-2.72125367e-09 3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 -3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 3.50760877e-09 4.18618911e-09] [-2.72125367e-09 -3.50760877e-09 4.18618911e-09] [-2.72125367e-09 3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 -3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 3.50760877e-09 4.18618911e-09] [-2.72125367e-09 -3.50760877e-09 4.18618911e-09] [ 2.72125367e-09 -3.50760877e-09 4.18618911e-09] [-2.72125367e-09 3.50760877e-09 4.18618911e-09] [-2.72125367e-09 -3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 -3.50760877e-09 4.18618911e-09] [-2.72125367e-09 3.50760877e-09 4.18618911e-09] [-2.72125367e-09 -3.50760877e-09 -4.18618911e-09] [ 2.72125367e-09 3.50760877e-09 -4.18618911e-09]] stress = [ 7.77283115e-11 -2.46739046e-11 -5.83564176e-12 0.00000000e+00 0.00000000e+00 4.58830552e-34] energy per atom = -4.492136386764773 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0