Model name? Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 Stoichiometric species (literal list of strings)? ['Mo', 'Se'] Prototype label? A15B19_hP68_176_h2i_efh2i Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 9.5347e-10, 'parameter-names.source-value': ['c/a', 'z1', 'z2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'], 'parameter-values.source-value': [2.0942452, 0.17322822, 0.037289051, 0.40345233, 0.88962278, 0.67964495, 0.89612029, 0.15327135, 0.97828798, 0.063073845, 0.69630634, 0.5281511, 0.63315909, 0.34167128, 0.30537159, 0.039181508, 0.38739174, 0.38370727, 0.63114745], 'meta.uuid': 'TE_351319834357_002-and-MO_152208847456_001-1710528092-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.51382955 0.40345233 0.25 ] [0.17498337 0.15327135 0.06307385] [0.16815524 0.69630634 0.63315909] [0. 0. 0.17322822] [0.33333333 0.66666667 0.53728905] [0.78352466 0.67964495 0.25 ] [0.03629969 0.34167128 0.03918151] [0.00368447 0.38739174 0.63114745]] spacegroup = 176 cell = [[9.5347, 0, 0], [-4.76735, 8.2572924174635, 0], [0, 0, 19.968]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 8 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 21 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 19 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 16 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 7 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 9 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 4 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. 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Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[ 0.50922 0.14242 0.17532 0. -0. -0. ] [ 0.14242 0.50928 0.17544 -0. -0. 0. ] [ 0.17532 0.17544 1.35382 0. 0. -0.00003] [ 0. -0. 0. 0.20058 -0.00001 -0. ] [-0. -0. 0. -0.00001 0.20058 -0. ] [-0. 0. -0.00003 -0. -0. 0.1833 ]] 95%% Error estimate [ASE units]: [[0.00007 0.00052 0.00067 0.00004 0.00001 0.00002] [0.00052 0.00077 0.00035 0.00001 0. 0.00001] [0.00067 0.00035 0.00015 0. 0. 0.00004] [0.00004 0.00001 0. 0.00003 0.00005 0. ] [0.00001 0. 0. 0.00005 0.00003 0. ] [0.00002 0.00001 0.00004 0. 0. 0.00014]] Maximum deviation from material symmetry [ASE units]: 0.000120 R E S U L T S Elastic constants [GPa]: [[ 81.5863 22.81891 28.08866 0.00023 -0.00008 -0.00019] [ 22.81891 81.5963 28.10785 -0.00004 -0.00011 0.00008] [ 28.08866 28.10785 216.90552 0.00007 0.00008 -0.00515] [ 0.00023 -0.00004 0.00007 32.13672 -0.00126 -0. ] [ -0.00008 -0.00011 0.00008 -0.00126 32.13672 -0. ] [ -0.00019 0.00008 -0.00515 -0. -0. 29.3671 ]] 95 %% Error estimate [GPa]: [[0.01141 0.0827 0.10704 0.00638 0.00108 0.00271] [0.0827 0.12276 0.05651 0.00137 0.00022 0.00112] [0.10704 0.05651 0.02471 0.00006 0.00018 0.00696] [0.00638 0.00137 0.00006 0.00452 0.00846 0.00058] [0.00108 0.00022 0.00018 0.00846 0.00453 0.00018] [0.00271 0.00112 0.00696 0.00058 0.00018 0.02262]] Maximum deviation from material symmetry [GPa] = 0.01919 Bulk modulus [GPa] = 49.47565 Unique elastic constants for space group 176 [GPa] ['c11', 'c12', 'c13', 'c33', 'c44'] [81.58629663123727, 22.81891251778191, 28.088658147106138, 216.90552011620207, 32.136715467979975] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.91061 Isotropic bulk modulus [GPa] = 54.79939 Isotropic shear modulus [GPa] = 35.59109