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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 16:07:06 -105.932592 0.9071 BFGS: 1 16:07:06 -105.981850 0.8505 BFGS: 2 16:07:06 -106.075405 0.6517 BFGS: 3 16:07:06 -106.103292 0.5566 BFGS: 4 16:07:06 -106.146515 0.4422 BFGS: 5 16:07:06 -106.191579 0.3483 BFGS: 6 16:07:06 -106.236813 0.2915 BFGS: 7 16:07:06 -106.278904 0.2609 BFGS: 8 16:07:06 -106.314642 0.2177 BFGS: 9 16:07:06 -106.341641 0.2645 BFGS: 10 16:07:06 -106.358751 0.3070 BFGS: 11 16:07:06 -106.366632 0.3282 BFGS: 12 16:07:06 -106.373736 0.3281 BFGS: 13 16:07:06 -106.393334 0.3019 BFGS: 14 16:07:06 -106.412948 0.2583 BFGS: 15 16:07:06 -106.430731 0.2131 BFGS: 16 16:07:06 -106.446313 0.1715 BFGS: 17 16:07:06 -106.458462 0.1390 BFGS: 18 16:07:06 -106.463711 0.1367 BFGS: 19 16:07:06 -106.466641 0.1472 BFGS: 20 16:07:06 -106.468241 0.1559 BFGS: 21 16:07:07 -106.470568 0.1628 BFGS: 22 16:07:07 -106.475326 0.1653 BFGS: 23 16:07:07 -106.482122 0.1602 BFGS: 24 16:07:07 -106.489307 0.1789 BFGS: 25 16:07:07 -106.496912 0.1970 BFGS: 26 16:07:07 -106.504805 0.2078 BFGS: 27 16:07:07 -106.512844 0.2132 BFGS: 28 16:07:07 -106.520899 0.2142 BFGS: 29 16:07:07 -106.528851 0.2117 BFGS: 30 16:07:07 -106.536592 0.2061 BFGS: 31 16:07:07 -106.544029 0.1979 BFGS: 32 16:07:07 -106.551082 0.1877 BFGS: 33 16:07:07 -106.557682 0.1757 BFGS: 34 16:07:07 -106.563772 0.1621 BFGS: 35 16:07:07 -106.569304 0.1473 BFGS: 36 16:07:07 -106.574238 0.1313 BFGS: 37 16:07:07 -106.578538 0.1142 BFGS: 38 16:07:07 -106.582179 0.0963 BFGS: 39 16:07:07 -106.585134 0.0775 BFGS: 40 16:07:07 -106.587383 0.0579 BFGS: 41 16:07:07 -106.588908 0.0377 BFGS: 42 16:07:07 -106.591095 0.1413 BFGS: 43 16:07:07 -106.642666 1.3886 BFGS: 44 16:07:07 -106.863945 0.9434 BFGS: 45 16:07:07 -106.652924 2.9298 BFGS: 46 16:07:07 -106.890183 0.7016 BFGS: 47 16:07:07 -106.900389 0.7078 BFGS: 48 16:07:07 -106.930734 0.6419 BFGS: 49 16:07:07 -106.957416 0.5555 BFGS: 50 16:07:07 -106.981305 0.4634 BFGS: 51 16:07:07 -107.002063 0.3708 BFGS: 52 16:07:07 -107.019200 0.2940 BFGS: 53 16:07:07 -107.032293 0.2183 BFGS: 54 16:07:07 -107.041021 0.1342 BFGS: 55 16:07:07 -107.045139 0.0437 BFGS: 56 16:07:07 -107.045453 0.0080 BFGS: 57 16:07:07 -107.045458 0.0045 BFGS: 58 16:07:07 -107.045461 0.0001 BFGS: 59 16:07:07 -107.045461 0.0001 BFGS: 60 16:07:07 -107.045461 0.0000 BFGS: 61 16:07:07 -107.045461 0.0000 BFGS: 62 16:07:07 -107.045461 0.0000 BFGS: 63 16:07:07 -107.045461 0.0000 BFGS: 64 16:07:07 -107.045461 0.0000 BFGS: 65 16:07:07 -107.045461 0.0000 BFGS: 66 16:07:07 -107.045461 0.0000 BFGS: 67 16:07:07 -107.045461 0.0000 BFGS: 68 16:07:07 -107.045461 0.0000 Minimization converged after 68 steps. Maximum force component: 8.144993593935577e-09 eV/Angstrom Maximum stress component: 1.384126804647824e-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. 0.26741038] [0.66666667 0.33333333 0.60074372] [0.33333333 0.66666667 0.93407705] [1. 1. 0.73258962] [0.66666667 0.33333333 0.06592295] [0.33333333 0.66666667 0.39925628] [0.73555099 0.77553665 0.2405862 ] [0.22446335 0.96001434 0.2405862 ] [0.03998566 0.26444901 0.2405862 ] [0.40221765 0.10886998 0.57391953] [0.89113002 0.29334767 0.57391953] [0.70665233 0.59778235 0.57391953] [0.06888432 0.44220331 0.90725287] [0.55779669 0.62668101 0.90725287] [0.37331899 0.93111568 0.90725287] [0.26444901 0.22446335 0.7594138 ] [0.77553665 0.03998566 0.7594138 ] [0.96001434 0.73555099 0.7594138 ] [0.93111568 0.55779669 0.09274713] [0.44220331 0.37331899 0.09274713] [0.62668101 0.06888432 0.09274713] [0.59778235 0.89113002 0.42608047] [0.10886998 0.70665233 0.42608047] [0.29334767 0.40221765 0.42608047]] cellpar = Cell([[9.850614306639304, -1.955686722290809e-14, -1.0279544833990798e-16], [-4.925307153319637, 8.530882232432083, -5.053099230659788e-16], [-6.019997731410257e-17, 4.529360569188978e-15, 5.247413564957915]]) forces = [[-9.34427893e-26 7.03043745e-24 8.14499359e-09] [-9.34458113e-26 7.03043745e-24 8.14499359e-09] [-9.34455954e-26 7.03043782e-24 8.14499359e-09] [ 9.34474302e-26 -7.03043726e-24 -8.14499359e-09] [ 9.34471064e-26 -7.03043745e-24 -8.14499359e-09] [ 9.34453796e-26 -7.03043745e-24 -8.14499359e-09] [-1.28783319e-09 3.42726522e-10 3.06826718e-10] [ 3.47106720e-10 -1.28665952e-09 3.06826718e-10] [ 9.40726469e-10 9.43932997e-10 3.06826718e-10] [-1.28783319e-09 3.42726522e-10 3.06826718e-10] [ 3.47106720e-10 -1.28665952e-09 3.06826718e-10] [ 9.40726469e-10 9.43932997e-10 3.06826718e-10] [-1.28783319e-09 3.42726522e-10 3.06826718e-10] [ 3.47106720e-10 -1.28665952e-09 3.06826718e-10] [ 9.40726469e-10 9.43932997e-10 3.06826718e-10] [ 1.28783319e-09 -3.42726522e-10 -3.06826718e-10] [-3.47106720e-10 1.28665952e-09 -3.06826718e-10] [-9.40726469e-10 -9.43932997e-10 -3.06826718e-10] [ 1.28783319e-09 -3.42726522e-10 -3.06826718e-10] [-3.47106720e-10 1.28665952e-09 -3.06826718e-10] [-9.40726469e-10 -9.43932997e-10 -3.06826718e-10] [ 1.28783319e-09 -3.42726522e-10 -3.06826718e-10] [-3.47106720e-10 1.28665952e-09 -3.06826718e-10] [-9.40726469e-10 -9.43932997e-10 -3.06826718e-10]] stress = [-3.47358969e-11 -3.47358969e-11 -1.38412680e-10 -2.82758694e-26 -1.88952852e-26 -3.13418515e-27] energy per atom = -4.460227553546344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0