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_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_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 15:15:05 -105.214401 0.549811 BFGS: 1 15:15:06 -105.238879 0.542432 BFGS: 2 15:15:06 -105.366721 0.491368 BFGS: 3 15:15:07 -105.456839 0.436823 BFGS: 4 15:15:07 -105.517115 0.379511 BFGS: 5 15:15:07 -105.554214 0.320454 BFGS: 6 15:15:07 -105.576498 0.262293 BFGS: 7 15:15:08 -105.589838 0.238052 BFGS: 8 15:15:08 -105.607193 0.231973 BFGS: 9 15:15:08 -105.638036 0.169028 BFGS: 10 15:15:08 -105.656496 0.126248 BFGS: 11 15:15:09 -105.661634 0.099534 BFGS: 12 15:15:09 -105.668487 0.127709 BFGS: 13 15:15:10 -105.672143 0.126507 BFGS: 14 15:15:10 -105.678143 0.096569 BFGS: 15 15:15:10 -105.680860 0.064148 BFGS: 16 15:15:10 -105.683240 0.048190 BFGS: 17 15:15:10 -105.684913 0.028642 BFGS: 18 15:15:10 -105.685839 0.041641 BFGS: 19 15:15:10 -105.686063 0.043159 BFGS: 20 15:15:10 -105.686134 0.042464 BFGS: 21 15:15:10 -105.686226 0.041962 BFGS: 22 15:15:10 -105.686377 0.042255 BFGS: 23 15:15:10 -105.686598 0.043521 BFGS: 24 15:15:10 -105.686929 0.045117 BFGS: 25 15:15:10 -105.687479 0.045596 BFGS: 26 15:15:11 -105.688416 0.041837 BFGS: 27 15:15:11 -105.689577 0.031092 BFGS: 28 15:15:11 -105.690586 0.016388 BFGS: 29 15:15:11 -105.690973 0.005013 BFGS: 30 15:15:11 -105.691021 0.001325 BFGS: 31 15:15:11 -105.691025 0.000230 BFGS: 32 15:15:11 -105.691025 0.000038 BFGS: 33 15:15:11 -105.691025 0.000006 BFGS: 34 15:15:12 -105.691025 0.000001 BFGS: 35 15:15:12 -105.691025 0.000000 BFGS: 36 15:15:12 -105.691025 0.000000 BFGS: 37 15:15:13 -105.691025 0.000000 Minimization converged after 37 steps. Maximum force component: 2.1071070246453828e-09 eV/Angstrom Maximum stress component: 5.46451174133985e-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'] basis = [[0. 0. 0.2819575 ] [0.66666667 0.33333333 0.61529083] [0.33333333 0.66666667 0.94862416] [1. 1. 0.7180425 ] [0.66666667 0.33333333 0.05137584] [0.33333333 0.66666667 0.38470917] [0.73309134 0.76781756 0.26195885] [0.23218244 0.96527378 0.26195885] [0.03472622 0.26690866 0.26195885] [0.39975801 0.10115089 0.59529219] [0.89884911 0.29860712 0.59529219] [0.70139288 0.60024199 0.59529219] [0.06642468 0.43448423 0.92862552] [0.56551577 0.63194045 0.92862552] [0.36805955 0.93357532 0.92862552] [0.26690866 0.23218244 0.73804115] [0.76781756 0.03472622 0.73804115] [0.96527378 0.73309134 0.73804115] [0.93357532 0.56551577 0.07137448] [0.43448423 0.36805955 0.07137448] [0.63194045 0.06642468 0.07137448] [0.60024199 0.89884911 0.40470781] [0.10115089 0.70139288 0.40470781] [0.29860712 0.39975801 0.40470781]] cellpar = Cell([[9.65921303605812, -4.3345345104806487e-14, -3.083667225886457e-18], [-4.8296065180290215, 8.365123869792171, -1.628410667553413e-16], [-1.631534775882367e-18, 4.709155508159772e-15, 5.645700607738572]]) forces = [[ 5.36632503e-28 -1.55489542e-24 -1.86412950e-09] [ 5.36592816e-28 -1.55489535e-24 -1.86412950e-09] [ 5.36592816e-28 -1.55489498e-24 -1.86412950e-09] [-5.38603591e-28 1.55489590e-24 1.86412950e-09] [-5.38709421e-28 1.55489572e-24 1.86412950e-09] [-5.38709421e-28 1.55489572e-24 1.86412950e-09] [ 2.10710702e-09 2.86184285e-10 -3.33592272e-10] [-1.30139637e-09 1.68171607e-09 -3.33592272e-10] [-8.05710651e-10 -1.96790035e-09 -3.33592272e-10] [ 2.10710702e-09 2.86184285e-10 -3.33592272e-10] [-1.30139637e-09 1.68171607e-09 -3.33592272e-10] [-8.05710651e-10 -1.96790035e-09 -3.33592272e-10] [ 2.10710702e-09 2.86184285e-10 -3.33592272e-10] [-1.30139637e-09 1.68171607e-09 -3.33592272e-10] [-8.05710651e-10 -1.96790035e-09 -3.33592272e-10] [-2.10710702e-09 -2.86184285e-10 3.33592272e-10] [ 1.30139637e-09 -1.68171607e-09 3.33592272e-10] [ 8.05710651e-10 1.96790035e-09 3.33592272e-10] [-2.10710702e-09 -2.86184285e-10 3.33592272e-10] [ 1.30139637e-09 -1.68171607e-09 3.33592272e-10] [ 8.05710651e-10 1.96790035e-09 3.33592272e-10] [-2.10710702e-09 -2.86184285e-10 3.33592272e-10] [ 1.30139637e-09 -1.68171607e-09 3.33592272e-10] [ 8.05710651e-10 1.96790035e-09 3.33592272e-10]] stress = [ 3.10610588e-11 3.10610588e-11 -5.46451174e-11 -5.22930977e-26 -8.77639312e-27 -1.16777316e-26] energy per atom = -4.403792710230937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0