element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:35:53 -470.801702 1.791738 BFGS: 1 17:35:54 -471.547321 1.032065 BFGS: 2 17:35:54 -472.467341 0.530518 BFGS: 3 17:35:54 -472.694882 0.738824 BFGS: 4 17:35:54 -472.935213 0.619558 BFGS: 5 17:35:54 -473.092424 0.356074 BFGS: 6 17:35:54 -473.249982 0.361250 BFGS: 7 17:35:54 -473.343094 0.367761 BFGS: 8 17:35:54 -473.453737 0.271680 BFGS: 9 17:35:55 -473.499232 0.185931 BFGS: 10 17:35:55 -473.533680 0.173147 BFGS: 11 17:35:56 -473.563661 0.170064 BFGS: 12 17:35:56 -473.589784 0.148944 BFGS: 13 17:35:56 -473.605670 0.114098 BFGS: 14 17:35:56 -473.616210 0.090543 BFGS: 15 17:35:58 -473.624424 0.092387 BFGS: 16 17:35:59 -473.630836 0.093831 BFGS: 17 17:36:00 -473.635119 0.094399 BFGS: 18 17:36:00 -473.638150 0.094212 BFGS: 19 17:36:01 -473.640765 0.093540 BFGS: 20 17:36:01 -473.643435 0.092532 BFGS: 21 17:36:01 -473.646563 0.091180 BFGS: 22 17:36:02 -473.650571 0.095711 BFGS: 23 17:36:02 -473.655222 0.095505 BFGS: 24 17:36:02 -473.659303 0.084033 BFGS: 25 17:36:03 -473.662054 0.081675 BFGS: 26 17:36:03 -473.664044 0.079398 BFGS: 27 17:36:04 -473.666128 0.076177 BFGS: 28 17:36:04 -473.668711 0.071011 BFGS: 29 17:36:05 -473.671643 0.075258 BFGS: 30 17:36:05 -473.674638 0.073970 BFGS: 31 17:36:05 -473.677672 0.071656 BFGS: 32 17:36:06 -473.680979 0.074115 BFGS: 33 17:36:06 -473.684742 0.057388 BFGS: 34 17:36:06 -473.688897 0.063512 BFGS: 35 17:36:06 -473.692935 0.063407 BFGS: 36 17:36:06 -473.696087 0.064468 BFGS: 37 17:36:07 -473.698073 0.065057 BFGS: 38 17:36:07 -473.699218 0.065805 BFGS: 39 17:36:07 -473.699914 0.066681 BFGS: 40 17:36:07 -473.700383 0.067331 BFGS: 41 17:36:08 -473.700752 0.067460 BFGS: 42 17:36:08 -473.701154 0.066958 BFGS: 43 17:36:09 -473.701751 0.065537 BFGS: 44 17:36:09 -473.702664 0.062774 BFGS: 45 17:36:09 -473.703814 0.058838 BFGS: 46 17:36:09 -473.704883 0.055048 BFGS: 47 17:36:09 -473.705689 0.052433 BFGS: 48 17:36:09 -473.706387 0.050312 BFGS: 49 17:36:09 -473.707223 0.047228 BFGS: 50 17:36:09 -473.708323 0.044259 BFGS: 51 17:36:09 -473.709708 0.056972 BFGS: 52 17:36:09 -473.711119 0.052315 BFGS: 53 17:36:09 -473.712474 0.038083 BFGS: 54 17:36:09 -473.713433 0.032109 BFGS: 55 17:36:09 -473.713729 0.015656 BFGS: 56 17:36:10 -473.713845 0.008054 BFGS: 57 17:36:10 -473.713897 0.009992 BFGS: 58 17:36:10 -473.713971 0.011297 BFGS: 59 17:36:10 -473.714057 0.009957 BFGS: 60 17:36:11 -473.714150 0.010172 BFGS: 61 17:36:11 -473.714224 0.006862 BFGS: 62 17:36:11 -473.714267 0.004537 BFGS: 63 17:36:11 -473.714283 0.002510 BFGS: 64 17:36:11 -473.714287 0.001290 BFGS: 65 17:36:11 -473.714287 0.000398 BFGS: 66 17:36:11 -473.714287 0.000210 BFGS: 67 17:36:12 -473.714287 0.000086 BFGS: 68 17:36:12 -473.714287 0.000055 BFGS: 69 17:36:12 -473.714287 0.000022 BFGS: 70 17:36:12 -473.714287 0.000009 BFGS: 71 17:36:12 -473.714287 0.000003 BFGS: 72 17:36:12 -473.714287 0.000002 BFGS: 73 17:36:12 -473.714287 0.000001 BFGS: 74 17:36:12 -473.714287 0.000000 BFGS: 75 17:36:13 -473.714287 0.000000 BFGS: 76 17:36:13 -473.714287 0.000000 BFGS: 77 17:36:13 -473.714287 0.000000 BFGS: 78 17:36:13 -473.714287 0.000000 BFGS: 79 17:36:13 -473.714287 0.000000 Minimization converged after 79 steps. Maximum force component: 6.332073783496193e-09 eV/Angstrom Maximum stress component: 1.953400815736721e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 4.63973598e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.71178845e-33 1.90709991e-01 9.47660977e-01] [1.67534229e-33 8.09290009e-01 9.47660977e-01] [3.09290009e-01 5.00000000e-01 4.47660977e-01] [6.90709991e-01 5.00000000e-01 4.47660977e-01] [5.00000000e-01 6.90709991e-01 5.52339023e-01] [5.00000000e-01 3.09290009e-01 5.52339023e-01] [1.90709991e-01 1.10551483e-33 5.23390225e-02] [8.09290009e-01 0.00000000e+00 5.23390225e-02] [0.00000000e+00 1.23960659e-01 8.55101712e-01] [2.00852375e-34 8.76039341e-01 8.55101712e-01] [3.76039341e-01 5.00000000e-01 3.55101712e-01] [6.23960659e-01 5.00000000e-01 3.55101712e-01] [5.00000000e-01 6.23960659e-01 6.44898288e-01] [5.00000000e-01 3.76039341e-01 6.44898288e-01] [1.23960659e-01 9.75902745e-33 1.44898288e-01] [8.76039341e-01 7.62424019e-35 1.44898288e-01] [0.00000000e+00 3.80226848e-01 5.23997525e-01] [0.00000000e+00 6.19773152e-01 5.23997525e-01] [1.19773152e-01 5.00000000e-01 2.39975250e-02] [8.80226848e-01 5.00000000e-01 2.39975250e-02] [5.00000000e-01 8.80226848e-01 9.76002475e-01] [5.00000000e-01 1.19773152e-01 9.76002475e-01] [3.80226848e-01 0.00000000e+00 4.76002475e-01] [6.19773152e-01 0.00000000e+00 4.76002475e-01] [2.88029363e-33 2.38473259e-01 6.03062099e-01] [0.00000000e+00 7.61526741e-01 6.03062099e-01] [2.61526741e-01 5.00000000e-01 1.03062099e-01] [7.38473259e-01 5.00000000e-01 1.03062099e-01] [5.00000000e-01 7.38473259e-01 8.96937901e-01] [5.00000000e-01 2.61526741e-01 8.96937901e-01] [2.38473259e-01 8.23417941e-33 3.96937901e-01] [7.61526741e-01 0.00000000e+00 3.96937901e-01] [0.00000000e+00 3.79729049e-01 6.79591953e-01] [8.55874049e-33 6.20270951e-01 6.79591953e-01] [1.20270951e-01 5.00000000e-01 1.79591953e-01] [8.79729049e-01 5.00000000e-01 1.79591953e-01] [5.00000000e-01 8.79729049e-01 8.20408047e-01] [5.00000000e-01 1.20270951e-01 8.20408047e-01] [3.79729049e-01 0.00000000e+00 3.20408047e-01] [6.20270951e-01 1.09789059e-32 3.20408047e-01] [1.83125712e-01 3.15027599e-01 4.71696140e-01] [8.16874288e-01 6.84972401e-01 4.71696140e-01] [1.84972401e-01 6.83125712e-01 9.71696140e-01] [8.15027599e-01 3.16874288e-01 9.71696140e-01] [3.16874288e-01 8.15027599e-01 2.83038602e-02] [6.83125712e-01 1.84972401e-01 2.83038602e-02] [3.15027599e-01 1.83125712e-01 5.28303860e-01] [6.84972401e-01 8.16874288e-01 5.28303860e-01] [3.16874288e-01 1.84972401e-01 2.83038602e-02] [6.83125712e-01 8.15027599e-01 2.83038602e-02] [3.15027599e-01 8.16874288e-01 5.28303860e-01] [6.84972401e-01 1.83125712e-01 5.28303860e-01] [1.83125712e-01 6.84972401e-01 4.71696140e-01] [8.16874288e-01 3.15027599e-01 4.71696140e-01] [1.84972401e-01 3.16874288e-01 9.71696140e-01] [8.15027599e-01 6.83125712e-01 9.71696140e-01] [2.04596908e-01 1.20338210e-01 6.09516387e-01] [7.95403092e-01 8.79661790e-01 6.09516387e-01] [3.79661790e-01 7.04596908e-01 1.09516387e-01] [6.20338210e-01 2.95403092e-01 1.09516387e-01] [2.95403092e-01 6.20338210e-01 8.90483613e-01] [7.04596908e-01 3.79661790e-01 8.90483613e-01] [1.20338210e-01 2.04596908e-01 3.90483613e-01] [8.79661790e-01 7.95403092e-01 3.90483613e-01] [2.95403092e-01 3.79661790e-01 8.90483613e-01] [7.04596908e-01 6.20338210e-01 8.90483613e-01] [1.20338210e-01 7.95403092e-01 3.90483613e-01] [8.79661790e-01 2.04596908e-01 3.90483613e-01] [2.04596908e-01 8.79661790e-01 6.09516387e-01] [7.95403092e-01 1.20338210e-01 6.09516387e-01] [3.79661790e-01 2.95403092e-01 1.09516387e-01] [6.20338210e-01 7.04596908e-01 1.09516387e-01] [3.30210114e-01 2.28748803e-01 6.80158167e-01] [6.69789886e-01 7.71251197e-01 6.80158167e-01] [2.71251197e-01 8.30210114e-01 1.80158167e-01] [7.28748803e-01 1.69789886e-01 1.80158167e-01] [1.69789886e-01 7.28748803e-01 8.19841833e-01] [8.30210114e-01 2.71251197e-01 8.19841833e-01] [2.28748803e-01 3.30210114e-01 3.19841833e-01] [7.71251197e-01 6.69789886e-01 3.19841833e-01] [1.69789886e-01 2.71251197e-01 8.19841833e-01] [8.30210114e-01 7.28748803e-01 8.19841833e-01] [2.28748803e-01 6.69789886e-01 3.19841833e-01] [7.71251197e-01 3.30210114e-01 3.19841833e-01] [3.30210114e-01 7.71251197e-01 6.80158167e-01] [6.69789886e-01 2.28748803e-01 6.80158167e-01] [2.71251197e-01 1.69789886e-01 1.80158167e-01] [7.28748803e-01 8.30210114e-01 1.80158167e-01] [1.95506054e-01 3.79934479e-01 7.31988565e-01] [8.04493946e-01 6.20065521e-01 7.31988565e-01] [1.20065521e-01 6.95506054e-01 2.31988565e-01] [8.79934479e-01 3.04493946e-01 2.31988565e-01] [3.04493946e-01 8.79934479e-01 7.68011435e-01] [6.95506054e-01 1.20065521e-01 7.68011435e-01] [3.79934479e-01 1.95506054e-01 2.68011435e-01] [6.20065521e-01 8.04493946e-01 2.68011435e-01] [3.04493946e-01 1.20065521e-01 7.68011435e-01] [6.95506054e-01 8.79934479e-01 7.68011435e-01] [3.79934479e-01 8.04493946e-01 2.68011435e-01] [6.20065521e-01 1.95506054e-01 2.68011435e-01] [1.95506054e-01 6.20065521e-01 7.31988565e-01] [8.04493946e-01 3.79934479e-01 7.31988565e-01] [1.20065521e-01 3.04493946e-01 2.31988565e-01] [8.79934479e-01 6.95506054e-01 2.31988565e-01]] cellpar = Cell([[10.104245907493041, 1.9483440244790953e-36, -3.7377168351020834e-37], [1.504976664328549e-36, 10.104245907493043, 1.6478473934106206e-17], [-1.9740298020711888e-35, 3.913928807434224e-17, 24.410333652325093]]) forces = [[ 7.42010784e-68 4.98177786e-31 8.12451492e-49] [-1.85502696e-67 -1.24544446e-30 -2.03112873e-48] [ 2.49088893e-31 6.57581766e-10 2.94468882e-09] [-2.49088893e-31 -6.57581766e-10 2.94468882e-09] [-6.57581766e-10 4.72173408e-27 2.94468882e-09] [ 6.57581766e-10 4.72148499e-27 2.94468882e-09] [ 6.22722232e-31 6.57581766e-10 -2.94468882e-09] [ 1.24544446e-31 -6.57581766e-10 -2.94468882e-09] [ 6.57581766e-10 -4.72148499e-27 -2.94468882e-09] [-6.57581766e-10 -4.72048864e-27 -2.94468882e-09] [ 2.49088893e-31 6.95529066e-10 -2.60248827e-09] [ 2.49088893e-31 -6.95529066e-10 -2.60248827e-09] [-6.95529066e-10 -4.17081130e-27 -2.60248827e-09] [ 6.95529066e-10 -4.17280401e-27 -2.60248827e-09] [-2.00100058e-45 6.95529066e-10 2.60248827e-09] [-2.20819170e-45 -6.95529066e-10 2.60248827e-09] [ 6.95529066e-10 4.17081130e-27 2.60248827e-09] [-6.95529066e-10 4.17243038e-27 2.60248827e-09] [-9.53800387e-46 -9.95126526e-10 9.96160649e-10] [-6.57362194e-46 9.95126526e-10 9.96160649e-10] [ 9.95126526e-10 1.59723415e-27 9.96160649e-10] [-9.95126526e-10 1.59723415e-27 9.96160649e-10] [ 6.57362194e-46 -9.95126526e-10 -9.96160649e-10] [ 9.53800387e-46 9.95126526e-10 -9.96160649e-10] [-9.95126526e-10 -1.59723415e-27 -9.96160649e-10] [ 9.95126526e-10 -1.59723415e-27 -9.96160649e-10] [ 4.98177786e-31 3.16385239e-10 -2.87084475e-09] [ 2.49088893e-31 -3.16385239e-10 -2.87084475e-09] [-3.16385239e-10 -4.60309972e-27 -2.87084475e-09] [ 3.16385239e-10 -4.60271051e-27 -2.87084475e-09] [-2.49088893e-31 3.16385239e-10 2.87084475e-09] [ 1.86816670e-31 -3.16385239e-10 2.87084475e-09] [ 3.16385239e-10 4.60308415e-27 2.87084475e-09] [-3.16385239e-10 4.60358232e-27 2.87084475e-09] [-1.09557100e-45 2.30539792e-09 1.77936582e-09] [-7.47266679e-31 -2.30539792e-09 1.77936582e-09] [-2.30539792e-09 2.85251942e-27 1.77936582e-09] [ 2.30539792e-09 2.85351577e-27 1.77936582e-09] [ 9.96355572e-31 2.30539792e-09 -1.77936582e-09] [ 1.09557100e-45 -2.30539792e-09 -1.77936582e-09] [ 2.30539792e-09 -2.85339123e-27 -1.77936582e-09] [-2.30539792e-09 -2.85276851e-27 -1.77936582e-09] [ 2.73132254e-09 -1.08877557e-10 2.07972584e-09] [-2.73132254e-09 1.08877557e-10 2.07972584e-09] [ 1.08877557e-10 2.73132254e-09 2.07972584e-09] [-1.08877557e-10 -2.73132254e-09 2.07972584e-09] [-2.73132254e-09 -1.08877557e-10 -2.07972584e-09] [ 2.73132254e-09 1.08877557e-10 -2.07972584e-09] [-1.08877557e-10 2.73132254e-09 -2.07972584e-09] [ 1.08877557e-10 -2.73132254e-09 -2.07972584e-09] [-2.73132254e-09 1.08877557e-10 -2.07972584e-09] [ 2.73132254e-09 -1.08877557e-10 -2.07972584e-09] [-1.08877557e-10 -2.73132254e-09 -2.07972584e-09] [ 1.08877557e-10 2.73132254e-09 -2.07972584e-09] [ 2.73132254e-09 1.08877557e-10 2.07972584e-09] [-2.73132254e-09 -1.08877557e-10 2.07972584e-09] [ 1.08877557e-10 -2.73132254e-09 2.07972584e-09] [-1.08877557e-10 2.73132254e-09 2.07972584e-09] [-1.95968332e-09 -6.33207378e-09 1.26474388e-11] [ 1.95968332e-09 6.33207378e-09 1.26474388e-11] [ 6.33207378e-09 -1.95968332e-09 1.26474388e-11] [-6.33207378e-09 1.95968332e-09 1.26474388e-11] [ 1.95968332e-09 -6.33207378e-09 -1.26474388e-11] [-1.95968332e-09 6.33207378e-09 -1.26474388e-11] [-6.33207378e-09 -1.95968332e-09 -1.26474388e-11] [ 6.33207378e-09 1.95968332e-09 -1.26474388e-11] [ 1.95968332e-09 6.33207378e-09 -1.26474388e-11] [-1.95968332e-09 -6.33207378e-09 -1.26474388e-11] [-6.33207378e-09 1.95968332e-09 -1.26474388e-11] [ 6.33207378e-09 -1.95968332e-09 -1.26474388e-11] [-1.95968332e-09 6.33207378e-09 1.26474388e-11] [ 1.95968332e-09 -6.33207378e-09 1.26474388e-11] [ 6.33207378e-09 1.95968332e-09 1.26474388e-11] [-6.33207378e-09 -1.95968332e-09 1.26474388e-11] [ 1.88271128e-09 1.68583092e-09 1.89108782e-09] [-1.88271128e-09 -1.68583092e-09 1.89108782e-09] [-1.68583092e-09 1.88271128e-09 1.89108782e-09] [ 1.68583092e-09 -1.88271128e-09 1.89108782e-09] [-1.88271128e-09 1.68583092e-09 -1.89108782e-09] [ 1.88271128e-09 -1.68583092e-09 -1.89108782e-09] [ 1.68583092e-09 1.88271128e-09 -1.89108782e-09] [-1.68583092e-09 -1.88271128e-09 -1.89108782e-09] [-1.88271128e-09 -1.68583092e-09 -1.89108782e-09] [ 1.88271128e-09 1.68583092e-09 -1.89108782e-09] [ 1.68583092e-09 -1.88271128e-09 -1.89108782e-09] [-1.68583092e-09 1.88271128e-09 -1.89108782e-09] [ 1.88271128e-09 -1.68583092e-09 1.89108782e-09] [-1.88271128e-09 1.68583092e-09 1.89108782e-09] [-1.68583092e-09 -1.88271128e-09 1.89108782e-09] [ 1.68583092e-09 1.88271128e-09 1.89108782e-09] [-7.57063995e-11 -1.08833042e-10 2.98278349e-11] [ 7.57063995e-11 1.08833042e-10 2.98278349e-11] [ 1.08833042e-10 -7.57063995e-11 2.98278349e-11] [-1.08833042e-10 7.57063995e-11 2.98278349e-11] [ 7.57063995e-11 -1.08833042e-10 -2.98278349e-11] [-7.57063995e-11 1.08833042e-10 -2.98278349e-11] [-1.08833042e-10 -7.57063995e-11 -2.98278349e-11] [ 1.08833042e-10 7.57063995e-11 -2.98278349e-11] [ 7.57063995e-11 1.08833042e-10 -2.98278349e-11] [-7.57063995e-11 -1.08833042e-10 -2.98278349e-11] [-1.08833042e-10 7.57063995e-11 -2.98278349e-11] [ 1.08833042e-10 -7.57063995e-11 -2.98278349e-11] [-7.57063995e-11 1.08833042e-10 2.98278349e-11] [ 7.57063995e-11 -1.08833042e-10 2.98278349e-11] [ 1.08833042e-10 7.57063995e-11 2.98278349e-11] [-1.08833042e-10 -7.57063995e-11 2.98278349e-11]] stress = [ 1.95340082e-11 1.95340082e-11 -1.74724719e-11 -1.03013551e-26 -4.99738532e-35 -2.21928490e-50] energy per atom = -4.469002709136133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0