Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Li', 'Si'] Prototype label? A21B5_cF416_216_6efg4h_2efg 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': 1.63181e-09, 'parameter-names.source-value': ['x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16'], 'parameter-values.source-value': [0.80384868, 0.91421557, 0.055557889, 0.164154, 0.30350426, 0.55283063, 0.66478624, 0.41546292, 0.6792554, 0.17631226, 0.57011559, 0.42516881, 0.5929808, 0.76576197, 0.40450012, 0.2705848, 0.84184712, 0.017483047, 0.34582596, 0.5179487], 'meta.uuid': 'TE_832024025674_002-and-MO_959249795837_003-1710528315-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.80384868 0.80384868 0.80384868] [0.91421557 0.91421557 0.91421557] [0.05555789 0.05555789 0.05555789] [0.164154 0.164154 0.164154 ] [0.30350426 0.30350426 0.30350426] [0.55283063 0.55283063 0.55283063] [0.6792554 0. 0. ] [0.57011559 0.25 0.25 ] [0.5929808 0.5929808 0.76576197] [0.40450012 0.40450012 0.2705848 ] [0.34184712 0.34184712 0.01748305] [0.34582596 0.34582596 0.5179487 ] [0.66478624 0.66478624 0.66478624] [0.41546292 0.41546292 0.41546292] [0.17631226 0. 0. ] [0.42516881 0.25 0.25 ]] spacegroup = 216 cell = [[16.3181, 0, 0], [0, 16.3181, 0], [0, 0, 16.3181]] ========================================= 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 3 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 46 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 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 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 74 steps. Minimization converged after 38 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 51 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 31 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 5.73240959e-06 5.72566779e-06 -6.36759726e-06] [-5.72874131e-06 -5.72915352e-06 -6.36801880e-06] [-5.72902471e-06 5.72774902e-06 6.36816071e-06] ... [ 1.32849987e-06 2.76294131e-09 -1.56516798e-09] [ 1.32883668e-06 3.13648356e-09 1.18507707e-09] [-1.32664048e-06 1.54008746e-09 -3.96810475e-09]] Final stress: [ 1.14777280e-03 1.14777279e-03 2.54243408e-03 8.78326715e-12 4.26476802e-12 -3.97023686e-12] Minimization converged after 45 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 48 steps. Minimization converged after 31 steps. Minimization converged after 42 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 14 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 39 steps. Minimization converged after 118 steps. Minimization converged after 26 steps. Minimization converged after 49 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 14 steps. Minimization converged after 34 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 193 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 45 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 12 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.34160678e-06 -3.03283106e-06 -3.03438508e-06] [-1.34357570e-06 3.03632349e-06 -3.03016394e-06] [-1.34398173e-06 -3.03687770e-06 3.03100534e-06] ... [-2.83521027e-07 1.59114513e-08 9.67630469e-09] [-2.80167732e-07 -1.21389684e-08 -8.11038029e-09] [ 2.80509981e-07 2.23003481e-09 1.88451038e-09]] Final stress: [-9.64509789e-04 -4.18289801e-04 -4.18289796e-04 -4.06816473e-13 1.87364546e-12 1.96998005e-13] Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 38 steps. Minimization converged after 34 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 12 steps. Minimization converged after 12 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 25 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 49 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 46 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 102 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 67 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 16 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 145 steps. Minimization converged after 44 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 36 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 24 steps. Minimization converged after 25 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 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 64 steps. Minimization converged after 10 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 41 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 31 steps. Minimization converged after 50 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 68 steps. Minimization converged after 87 steps. Minimization converged after 27 steps. Minimization converged after 38 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 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 169 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 34 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 96 steps. Minimization converged after 23 steps. Minimization converged after 22 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 24 steps. Minimization converged after 23 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 30 steps. Minimization converged after 9 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 46 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 44 steps. Minimization converged after 21 steps. Minimization converged after 73 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 42 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 59 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 70 steps. Minimization converged after 7 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 118 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 52 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 154 steps. Minimization converged after 7 steps. Minimization converged after 17 steps. Minimization converged after 5 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 152 steps. Minimization converged after 48 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 56 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 100 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 102 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 28 steps. Minimization converged after 41 steps. Minimization converged after 5 steps. Minimization converged after 127 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 19 steps. Minimization converged after 58 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 60 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 149 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 74 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-2.43990016e-06 -2.43997380e-06 -9.37162951e-06] [ 2.44003658e-06 2.43977173e-06 -9.37161519e-06] [ 2.43995678e-06 -2.44001607e-06 9.37131903e-06] ... [ 6.58663021e-06 -2.10905911e-11 -1.02840510e-10] [ 6.58597379e-06 -4.75014017e-11 -1.05075353e-10] [-6.58582220e-06 -6.34464981e-11 7.74843384e-11]] Final stress: [ 3.84569543e-05 3.84569544e-05 5.87308137e-05 -1.07175754e-13 -2.83404210e-13 1.47779456e-13] Minimization converged after 49 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 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 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 5 steps. Minimization converged after 32 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 153 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-5.82221247e-06 3.14765001e-06 -5.82657949e-06] [ 5.82608698e-06 -3.14731660e-06 -5.82249370e-06] [ 5.82648193e-06 3.15071829e-06 5.82548591e-06] ... [-9.79536079e-06 1.75126209e-09 1.49942575e-09] [-9.79776462e-06 -3.71403144e-09 -2.45013137e-09] [ 9.79936640e-06 1.14488320e-10 -6.10318504e-10]] Final stress: [ 3.86119405e-05 3.22980959e-05 3.86119211e-05 -3.04038100e-12 5.14960586e-13 -1.79477047e-13] Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 189 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 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 65 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 10 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 33 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 67 steps. Minimization converged after 21 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-4.24994814e-06 6.31116257e-07 -4.24782476e-06] [ 4.25153197e-06 -6.32295565e-07 -4.24750172e-06] [ 4.25048690e-06 6.34573449e-07 4.25009502e-06] ... [-7.09329154e-06 1.38054648e-09 3.31893020e-11] [-7.09817342e-06 -1.12306518e-09 -2.08751408e-09] [ 7.09126281e-06 7.69976216e-10 -2.55356750e-09]] Final stress: [ 3.23767562e-05 2.84430898e-05 3.23767430e-05 -5.67736768e-12 -3.08586313e-12 1.31455792e-12] Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 41 steps. Minimization converged after 18 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 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 10 steps. Minimization converged after 5 steps. Minimization converged after 12 steps. Minimization converged after 156 steps. Minimization converged after 4 steps. Minimization converged after 16 steps. Minimization converged after 7 steps. Minimization converged after 22 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 81 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 35 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 12 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 12 steps. Minimization converged after 12 steps. Minimization converged after 43 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 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 11 steps. Minimization converged after 10 steps. Minimization converged after 30 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 12 steps. Minimization converged after 11 steps. Minimization converged after 5 steps. Minimization converged after 18 steps. Minimization converged after 5 steps. Minimization converged after 15 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 17 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-1.13410332e-06 -5.51598097e-06 -1.13535045e-06] [ 1.13442582e-06 5.51439111e-06 -1.13773012e-06] [ 1.13499237e-06 -5.51755797e-06 1.13285159e-06] ... [ 6.17630017e-07 -5.16798625e-10 -3.41429458e-10] [ 6.10709922e-07 -4.68431438e-11 1.88503064e-09] [-6.13258067e-07 3.69392105e-10 -7.95869246e-10]] Final stress: [ 2.60331617e-05 3.09549412e-05 2.60331572e-05 -2.79674936e-12 -2.14874437e-12 3.67950592e-12] Minimization converged after 8 steps. Minimization converged after 4 steps. Minimization converged after 106 steps. Minimization converged after 14 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 86 steps. Minimization converged after 20 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 46 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 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 13 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 154 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[ 1.54961140e-07 -6.62419966e-07 6.75415722e-07] [ 2.28944142e-07 -3.04341631e-07 3.85112294e-07] [ 1.35940135e-06 6.70073400e-07 -1.19406048e-06] ... [ 1.12122729e-06 1.26099570e-06 1.95227850e-06] [-1.82366420e-06 -3.52489568e-08 -4.35922752e-07] [ 9.53784940e-07 -6.37756611e-07 -2.17644906e-07]] Final stress: [ 2.60588509e-05 2.45101421e-05 2.60589791e-05 -1.81839151e-09 9.61024622e-10 1.64889782e-10] Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 106 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 14 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 27 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 23 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 17 steps. Minimization converged after 5 steps. Minimization converged after 32 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 8 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]: [[12.62069 5.63384 5.63391 -0.00004 -0.00001 0.0001 ] [ 5.63384 12.62028 5.63393 -0.00005 0.00001 -0.00001] [ 5.63391 5.63393 12.62027 0.00001 0. 0.00001] [-0.00004 -0.00005 0.00001 3.68354 -0. -0.00001] [-0.00001 0.00001 0. -0. 3.68348 -0. ] [ 0.0001 -0.00001 0.00001 -0.00001 -0. 3.68354]] 95%% Error estimate [ASE units]: [[0.00036 0.00012 0.00006 0.00006 0.00019 0.00015] [0.00012 0.00037 0.00033 0.00013 0.0001 0.0002 ] [0.00006 0.00033 0.00048 0.00027 0.00017 0.00126] [0.00006 0.00013 0.00027 0.00006 0.00001 0.00012] [0.00019 0.0001 0.00017 0.00001 0.00023 0.00014] [0.00015 0.0002 0.00126 0.00012 0.00014 0.00012]] Maximum deviation from material symmetry [ASE units]: 0.000424 R E S U L T S Elastic constants [GPa]: [[2022.05816 902.64085 902.65227 -0.00721 -0.00101 0.01654] [ 902.64085 2021.99203 902.65519 -0.00779 0.00192 -0.0009 ] [ 902.65227 902.65519 2021.99023 0.00096 0.00034 0.00107] [ -0.00721 -0.00779 0.00096 590.16839 -0.00023 -0.00123] [ -0.00101 0.00192 0.00034 -0.00023 590.15802 -0.00033] [ 0.01654 -0.0009 0.00107 -0.00123 -0.00033 590.168 ]] 95 %% Error estimate [GPa]: [[0.05844 0.0185 0.0093 0.00913 0.02995 0.02334] [0.0185 0.05982 0.05304 0.02143 0.0161 0.0315 ] [0.0093 0.05304 0.07625 0.0437 0.02686 0.20187] [0.00913 0.02143 0.0437 0.00888 0.00238 0.02002] [0.02995 0.0161 0.02686 0.00238 0.03628 0.02283] [0.02334 0.0315 0.20187 0.02002 0.02283 0.02 ]] Maximum deviation from material symmetry [GPa] = 0.06792 Bulk modulus [GPa] = 1275.77078 Unique elastic constants for space group 216 [GPa] ['c11', 'c12', 'c44'] [2022.0581564012434, 902.6408490342742, 590.1683851789819] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.05809 Isotropic bulk modulus [GPa] = 1275.77078 Isotropic shear modulus [GPa] = 577.77736