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 16:07:07 -105.214401 0.5498 BFGS: 1 16:07:07 -105.238879 0.5424 BFGS: 2 16:07:07 -105.366721 0.4914 BFGS: 3 16:07:08 -105.456839 0.4368 BFGS: 4 16:07:08 -105.517115 0.3795 BFGS: 5 16:07:08 -105.554214 0.3205 BFGS: 6 16:07:08 -105.576498 0.2623 BFGS: 7 16:07:08 -105.589838 0.2381 BFGS: 8 16:07:08 -105.607193 0.2320 BFGS: 9 16:07:08 -105.638036 0.1690 BFGS: 10 16:07:09 -105.656496 0.1262 BFGS: 11 16:07:09 -105.661634 0.0995 BFGS: 12 16:07:09 -105.668487 0.1277 BFGS: 13 16:07:09 -105.672143 0.1265 BFGS: 14 16:07:09 -105.678143 0.0966 BFGS: 15 16:07:09 -105.680860 0.0641 BFGS: 16 16:07:09 -105.683240 0.0482 BFGS: 17 16:07:09 -105.684913 0.0286 BFGS: 18 16:07:09 -105.685839 0.0416 BFGS: 19 16:07:09 -105.686063 0.0432 BFGS: 20 16:07:09 -105.686134 0.0425 BFGS: 21 16:07:09 -105.686226 0.0420 BFGS: 22 16:07:09 -105.686377 0.0423 BFGS: 23 16:07:09 -105.686598 0.0435 BFGS: 24 16:07:09 -105.686929 0.0451 BFGS: 25 16:07:09 -105.687479 0.0456 BFGS: 26 16:07:09 -105.688416 0.0418 BFGS: 27 16:07:10 -105.689577 0.0311 BFGS: 28 16:07:10 -105.690586 0.0164 BFGS: 29 16:07:10 -105.690973 0.0050 BFGS: 30 16:07:10 -105.691021 0.0013 BFGS: 31 16:07:10 -105.691025 0.0002 BFGS: 32 16:07:10 -105.691025 0.0000 BFGS: 33 16:07:10 -105.691025 0.0000 BFGS: 34 16:07:10 -105.691025 0.0000 BFGS: 35 16:07:10 -105.691025 0.0000 BFGS: 36 16:07:10 -105.691025 0.0000 BFGS: 37 16:07:10 -105.691025 0.0000 Minimization converged after 37 steps. Maximum force component: 2.1071009020027947e-09 eV/Angstrom Maximum stress component: 5.4645256396460205e-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([[9.65921303605809, -1.5886633080096246e-13, -3.0836672257908682e-18], [-4.829606518028909, 8.3651238697922, -1.6284106675536548e-16], [-1.6315347758828273e-18, 4.7091555081597715e-15, 5.645700607738571]]) forces = [[ 5.39187143e-28 -1.55490120e-24 -1.86413464e-09] [ 5.39610464e-28 -1.55490138e-24 -1.86413464e-09] [ 5.39557549e-28 -1.55490147e-24 -1.86413464e-09] [-5.31990688e-28 1.55489992e-24 1.86413464e-09] [-5.32149434e-28 1.55490001e-24 1.86413464e-09] [-5.31937773e-28 1.55490001e-24 1.86413464e-09] [ 2.10710090e-09 2.86184413e-10 -3.33592573e-10] [-1.30139342e-09 1.68171070e-09 -3.33592573e-10] [-8.05707480e-10 -1.96789512e-09 -3.33592573e-10] [ 2.10710090e-09 2.86184413e-10 -3.33592573e-10] [-1.30139342e-09 1.68171070e-09 -3.33592573e-10] [-8.05707480e-10 -1.96789512e-09 -3.33592573e-10] [ 2.10710090e-09 2.86184413e-10 -3.33592573e-10] [-1.30139342e-09 1.68171070e-09 -3.33592573e-10] [-8.05707480e-10 -1.96789512e-09 -3.33592573e-10] [-2.10710090e-09 -2.86184413e-10 3.33592573e-10] [ 1.30139342e-09 -1.68171070e-09 3.33592573e-10] [ 8.05707480e-10 1.96789512e-09 3.33592573e-10] [-2.10710090e-09 -2.86184413e-10 3.33592573e-10] [ 1.30139342e-09 -1.68171070e-09 3.33592573e-10] [ 8.05707480e-10 1.96789512e-09 3.33592573e-10] [-2.10710090e-09 -2.86184413e-10 3.33592573e-10] [ 1.30139342e-09 -1.68171070e-09 3.33592573e-10] [ 8.05707480e-10 1.96789512e-09 3.33592573e-10]] stress = [ 3.10611773e-11 3.10611773e-11 -5.46452564e-11 -5.22932637e-26 -8.77641543e-27 9.52434194e-27] energy per atom = -4.403792710230949 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0