element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 15:25:08 -71.319323 0.561433 BFGS: 1 15:25:08 -71.348564 0.552301 BFGS: 2 15:25:08 -71.421855 0.453084 BFGS: 3 15:25:09 -71.429646 0.437822 BFGS: 4 15:25:09 -71.449523 0.302411 BFGS: 5 15:25:09 -71.454631 0.282891 BFGS: 6 15:25:09 -71.468430 0.213749 BFGS: 7 15:25:09 -71.477998 0.153698 BFGS: 8 15:25:09 -71.483334 0.134230 BFGS: 9 15:25:09 -71.486611 0.136999 BFGS: 10 15:25:09 -71.489661 0.128191 BFGS: 11 15:25:09 -71.492982 0.103612 BFGS: 12 15:25:09 -71.494742 0.098814 BFGS: 13 15:25:09 -71.495405 0.087675 BFGS: 14 15:25:09 -71.496064 0.077846 BFGS: 15 15:25:09 -71.496704 0.064694 BFGS: 16 15:25:09 -71.497413 0.067096 BFGS: 17 15:25:09 -71.498187 0.065194 BFGS: 18 15:25:09 -71.498789 0.045034 BFGS: 19 15:25:09 -71.499197 0.033911 BFGS: 20 15:25:09 -71.499390 0.024235 BFGS: 21 15:25:09 -71.499485 0.019963 BFGS: 22 15:25:09 -71.499546 0.020126 BFGS: 23 15:25:09 -71.499589 0.019894 BFGS: 24 15:25:09 -71.499621 0.019380 BFGS: 25 15:25:09 -71.499651 0.018410 BFGS: 26 15:25:09 -71.499688 0.016527 BFGS: 27 15:25:09 -71.499744 0.015491 BFGS: 28 15:25:09 -71.499817 0.020790 BFGS: 29 15:25:09 -71.499884 0.018552 BFGS: 30 15:25:09 -71.499919 0.009304 BFGS: 31 15:25:09 -71.499928 0.002879 BFGS: 32 15:25:09 -71.499930 0.002873 BFGS: 33 15:25:09 -71.499930 0.002794 BFGS: 34 15:25:09 -71.499931 0.002651 BFGS: 35 15:25:10 -71.499932 0.002355 BFGS: 36 15:25:10 -71.499934 0.003183 BFGS: 37 15:25:10 -71.499937 0.002864 BFGS: 38 15:25:10 -71.499939 0.001861 BFGS: 39 15:25:10 -71.499939 0.000763 BFGS: 40 15:25:10 -71.499940 0.000348 BFGS: 41 15:25:10 -71.499940 0.000193 BFGS: 42 15:25:10 -71.499940 0.000048 BFGS: 43 15:25:10 -71.499940 0.000005 BFGS: 44 15:25:10 -71.499940 0.000001 BFGS: 45 15:25:10 -71.499940 0.000000 BFGS: 46 15:25:10 -71.499940 0.000000 BFGS: 47 15:25:10 -71.499940 0.000000 BFGS: 48 15:25:10 -71.499940 0.000000 BFGS: 49 15:25:10 -71.499940 0.000000 BFGS: 50 15:25:10 -71.499940 0.000000 BFGS: 51 15:25:10 -71.499940 0.000000 Minimization converged after 51 steps. Maximum force component: 6.467673888564929e-09 eV/Angstrom Maximum stress component: 9.630811536242602e-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'] basis = [[9.46260308e-01 4.96743388e-34 8.69395626e-01] [5.37396918e-02 4.96743388e-35 1.30604374e-01] [4.46260308e-01 5.00000000e-01 8.69395626e-01] [5.53739692e-01 5.00000000e-01 1.30604374e-01] [4.43690802e-01 3.97394711e-34 6.52605719e-01] [5.56309198e-01 2.98046033e-34 3.47394281e-01] [9.43690802e-01 5.00000000e-01 6.52605719e-01] [5.63091984e-02 5.00000000e-01 3.47394281e-01] [7.87054720e-01 7.76161544e-35 5.87475332e-02] [2.12945280e-01 7.94789421e-34 9.41252467e-01] [2.87054720e-01 5.00000000e-01 5.87475332e-02] [7.12945280e-01 5.00000000e-01 9.41252467e-01] [2.74170757e-01 4.47069049e-34 5.82751307e-01] [7.25829243e-01 2.23534525e-34 4.17248693e-01] [7.74170757e-01 5.00000000e-01 5.82751307e-01] [2.25829243e-01 5.00000000e-01 4.17248693e-01]] cellpar = Cell([[13.591836258888858, 4.981819207631274e-19, -0.026331535364110033], [1.2162687419159095e-19, 3.8771123877906537, 1.0348404156739914e-18], [0.7291613024939867, 1.7092716664185084e-18, 6.332615848005668]]) forces = [[ 5.04880682e-09 1.37728935e-27 4.47862899e-09] [-5.04880682e-09 -1.37724156e-27 -4.47862899e-09] [ 5.04880682e-09 1.37728935e-27 4.47862899e-09] [-5.04880682e-09 -1.37724156e-27 -4.47862899e-09] [-1.12103031e-09 -1.26313914e-27 -4.59829727e-09] [ 1.12103031e-09 1.26313914e-27 4.59829727e-09] [-1.12103031e-09 -1.26313914e-27 -4.59829727e-09] [ 1.12103031e-09 1.26313914e-27 4.59829727e-09] [-3.48111947e-09 7.12343895e-28 3.16873106e-09] [ 3.48111947e-09 -7.12296106e-28 -3.16873106e-09] [-3.48111947e-09 7.12391684e-28 3.16873106e-09] [ 3.48111947e-09 -7.12343895e-28 -3.16873106e-09] [ 2.67275116e-09 1.81738659e-27 6.46767389e-09] [-2.67275116e-09 -1.81738659e-27 -6.46767389e-09] [ 2.67275116e-09 1.81738659e-27 6.46767389e-09] [-2.67275116e-09 -1.81738659e-27 -6.46767389e-09]] stress = [ 3.87508829e-11 -9.63081154e-11 7.19943213e-11 -1.31654193e-30 4.16597500e-11 -1.47485820e-30] energy per atom = -4.468746225135309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0