Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Cl', 'O', 'Si'] Prototype label? A2BC_aP24_2_6i_3i_3i 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': 5.33e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'], 'parameter-values.source-value': [0.93114447, 1.029606, 67.5328, 68.2421, 70.153, 0.22035432, 0.53802648, 0.079717884, 0.88129533, 0.61470946, 0.38196738, 0.60236465, 0.49446526, 0.30860944, 0.47219056, 0.79830175, 0.95162538, 0.773379, 0.25681998, 0.67186034, 0.49847681, 0.1236579, 0.60558909, 0.37751766, 0.32490903, 0.33073112, 0.93009171, 0.1245062, 0.91564919, 0.93709594, 0.43532432, 0.13876653, 0.11790961, 0.16807679, 0.37092633, 0.81189476, 0.095039381, 0.25806622, 0.19534662, 0.18324796, 0.97562724], 'meta.uuid': 'TE_771301094805_001-and-MO_959249795837_003-1711747378-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.22035432 0.53802648 0.07971788] [0.88129533 0.61470946 0.38196738] [0.60236465 0.49446526 0.30860944] [0.47219056 0.79830175 0.95162538] [0.773379 0.25681998 0.67186034] [0.49847681 0.1236579 0.60558909] [0.37751766 0.32490903 0.33073112] [0.93009171 0.1245062 0.91564919] [0.93709594 0.43532432 0.13876653] [0.11790961 0.16807679 0.37092633] [0.81189476 0.09503938 0.25806622] [0.19534662 0.18324796 0.97562724]] spacegroup = 2 cell = [[5.33, 0, 0], [1.6849862200037, 4.6682106248966, 0], [2.0342478824393, 1.4953612223487, 4.8725434023195]] ========================================= 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 47 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 21 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 23 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 32 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 36 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 67 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 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 24 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 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 23 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 41 steps. Minimization converged after 51 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 46 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 49 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 33 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 38 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 22 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 46 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 32 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 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 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 38 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 72 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 31 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 55 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 24 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 29 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 20 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 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 21 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 35 steps. Minimization converged after 21 steps. Minimization converged after 20 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 21 steps. Minimization converged after 34 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 31 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 46 steps. Minimization converged after 39 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 45 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 44 steps. Minimization converged after 32 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 56 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 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 19 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 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 21 steps. Minimization converged after 21 steps. Minimization converged after 54 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 50 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 20 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 57 steps. Minimization converged after 39 steps. Minimization converged after 20 steps. Minimization converged after 49 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 41 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 66 steps. Minimization converged after 15 steps. Minimization converged after 49 steps. Minimization converged after 20 steps. Minimization converged after 52 steps. Minimization converged after 20 steps. Minimization converged after 47 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 54 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 40 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 18 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 22 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 48 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 43 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 39 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 32 steps. Minimization converged after 39 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 47 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 46 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 41 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 20 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 22 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 46 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 38 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 48 steps. Minimization converged after 36 steps. Minimization converged after 19 steps. Minimization converged after 38 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 20 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 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 43 steps. Minimization converged after 20 steps. Minimization converged after 61 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 38 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 35 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 41 steps. Minimization converged after 19 steps. Minimization converged after 31 steps. Minimization converged after 19 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 19 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 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 56 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 44 steps. Minimization converged after 48 steps. Minimization converged after 20 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 20 steps. Minimization converged after 48 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 41 steps. Minimization converged after 19 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 34 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 39 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 64 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 38 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 53 steps. Minimization converged after 19 steps. Minimization converged after 17 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 23 steps. Minimization converged after 36 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 28 steps. Minimization converged after 65 steps. Minimization converged after 19 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 20 steps. Minimization converged after 57 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 34 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 32 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 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 19 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 20 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 20 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 35 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 45 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 43 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 37 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 34 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 54 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 24 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 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 38 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 35 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 37 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 40 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 46 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 38 steps. Minimization converged after 35 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 20 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 53 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 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 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 39 steps. Minimization converged after 20 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 52 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 30 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 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 37 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 37 steps. Minimization converged after 32 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 35 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 34 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 67 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 34 steps. Minimization converged after 20 steps. Minimization converged after 37 steps. Minimization converged after 30 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 39 steps. Minimization converged after 56 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 42 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 34 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 38 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 30 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 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 34 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]: [[75.88487 30.48022 30.35096 -5.50455 2.07429 13.76752] [30.48022 83.32086 35.6418 5.91287 -7.14835 -6.48121] [30.35096 35.6418 76.53976 0.03332 -3.12273 -6.72715] [-5.50455 5.91287 0.03332 16.75855 -1.022 -4.78228] [ 2.07429 -7.14835 -3.12273 -1.022 15.36779 2.66876] [13.76752 -6.48121 -6.72715 -4.78228 2.66876 22.03199]] 95%% Error estimate [ASE units]: [[0.00192 0.00864 0.00658 0.01629 0.01307 0.0003 ] [0.00864 0.00293 0.0463 0.00308 0.01463 0.01213] [0.00658 0.0463 0.09662 0.03478 0.02356 0.05738] [0.01629 0.00308 0.03478 0.02609 0.0479 0.00563] [0.01307 0.01463 0.02356 0.0479 0.07859 0.00515] [0.0003 0.01213 0.05738 0.00563 0.00515 0.01953]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[12158.09662 4883.47022 4862.75997 -881.92646 332.33747 2205.80011] [ 4883.47022 13349.47407 5710.44525 947.34597 -1145.29222 -1038.40386] [ 4862.75997 5710.44525 12263.02163 5.33824 -500.31614 -1077.809 ] [ -881.92646 947.34597 5.33824 2685.01563 -163.74166 -766.20545] [ 332.33747 -1145.29222 -500.31614 -163.74166 2462.19095 427.58285] [ 2205.80011 -1038.40386 -1077.809 -766.20545 427.58285 3529.91314]] 95 %% Error estimate [GPa]: [[ 0.30722 1.38489 1.05424 2.61038 2.09338 0.04824] [ 1.38489 0.46907 7.41786 0.49302 2.34351 1.94284] [ 1.05424 7.41786 15.47963 5.57288 3.77465 9.19397] [ 2.61038 0.49302 5.57288 4.1802 7.67433 0.90175] [ 2.09338 2.34351 3.77465 7.67433 12.59119 0.82538] [ 0.04824 1.94284 9.19397 0.90175 0.82538 3.1291 ]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 7528.78857 Unique elastic constants for space group 2 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [12158.096620032875, 4883.470219616136, 4862.7599736413495, -881.9264637828566, 332.33746804635746, 2205.8001068923336, 13349.47407028411, 5710.445250259885, 947.3459706703277, -1145.2922221464028, -1038.403861072303, 12263.021634385888, 5.338236858420045, -500.31614286781934, -1077.8090041881053, 2685.0156299190467, -163.74166404950043, -766.2054522868602, 2462.190945569332, 427.58284581511265, 3529.913141038775] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.02117 Isotropic bulk modulus [GPa] = 7602.55987 Isotropic shear modulus [GPa] = 2883.75664