Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Al', 'O', 'Si'] Prototype label? A2B5C_aP32_2_4i_10i_2i 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': 5.4483e-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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'], 'parameter-values.source-value': [0.9729824, 0.94091735, 96.1849, 112.6655, 100.5422, 0.23814293, 0.66910267, 0.32786336, 0.46156694, 0.69216835, 0.031521238, 0.1646228, 0.42025179, 0.63623387, 0.3977133, 0.068621911, 0.26773472, 0.15812541, 0.11754456, 0.42544872, 0.10032809, 0.4561839, 0.97010581, 0.69040902, 0.61810286, 0.86454705, 0.36310461, 0.97064864, 0.90653774, 0.94290884, 0.096976589, 0.48128759, 0.24681628, 0.79410047, 0.67115331, 0.48496677, 0.50551632, 0.6194915, 0.29421538, 0.049927444, 0.66534043, 0.29638888, 0.3478164, 0.37638739, 0.40845573, 0.2464708, 0.59125945, 0.091958043, 0.12003963, 0.85220306, 0.95994108, 0.26694853, 0.15501277], 'meta.uuid': 'TE_593017131292_001-and-MO_959249795837_003-1711124693-tr'}, {'instance-id': 4, 'a.si-value': 5.6541e-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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'], 'parameter-values.source-value': [0.70616013, 1.163492, 90.8174, 64.9044, 90.6366, 0.025849576, 0.25103868, 0.92198799, 0.96239627, 0.78219529, 0.7472563, 0.68163226, 0.29751274, 0.84785998, 0.90428424, 0.73432161, 0.43828372, 0.49178465, 0.61378154, 0.57316625, 0.27903906, 0.56522819, 0.89114582, 0.71892822, 0.98673222, 0.028955582, 0.7514233, 0.42791044, 0.293077, 0.57623428, 0.91327821, 0.53868693, 0.32751519, 0.32232626, 0.99502342, 0.67489357, 0.14317374, 0.3975366, 0.68466703, 0.40392878, 0.50864277, 0.24439849, 0.8537155, 0.81481828, 0.25189811, 0.87961429, 0.43535685, 0.55993659, 0.78784623, 0.78775345, 0.41610147, 0.22879357, 0.70371158], 'meta.uuid': 'TE_593017131292_001-and-MO_959249795837_003-1711124693-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.23814293 0.66910267 0.32786336] [0.46156694 0.69216835 0.03152124] [0.1646228 0.42025179 0.63623387] [0.3977133 0.06862191 0.26773472] [0.15812541 0.11754456 0.42544872] [0.10032809 0.4561839 0.97010581] [0.69040902 0.61810286 0.86454705] [0.36310461 0.97064864 0.90653774] [0.94290884 0.09697659 0.48128759] [0.24681628 0.79410047 0.67115331] [0.48496677 0.50551632 0.6194915 ] [0.29421538 0.04992744 0.66534043] [0.29638888 0.3478164 0.37638739] [0.40845573 0.2464708 0.59125945] [0.09195804 0.12003963 0.85220306] [0.95994108 0.26694853 0.15501277]] spacegroup = 2 cell = [[5.4483, 0, 0], [-0.96988751563117, 5.2116196539102, 0], [-1.9754606833066, -0.92942264729277, 4.6382869242221]] ========================================= 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 17 steps. Minimization converged after 51 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 34 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 53 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 26 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 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 96 steps. Minimization converged after 25 steps. Minimization converged after 52 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 72 steps. Minimization converged after 42 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 44 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 49 steps. Minimization converged after 25 steps. Minimization converged after 46 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 45 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 72 steps. Minimization converged after 46 steps. Minimization converged after 23 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 26 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 39 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 54 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 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 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 80 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 46 steps. Minimization converged after 40 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 39 steps. Minimization converged after 23 steps. Minimization converged after 31 steps. Minimization converged after 21 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 43 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 53 steps. Minimization converged after 41 steps. Minimization converged after 23 steps. Minimization converged after 63 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 37 steps. Minimization converged after 65 steps. Minimization converged after 22 steps. Minimization converged after 48 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 52 steps. Minimization converged after 22 steps. Minimization converged after 59 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 23 steps. Minimization converged after 23 steps. Minimization converged after 39 steps. Minimization converged after 47 steps. Minimization converged after 54 steps. Minimization converged after 33 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 49 steps. Minimization converged after 32 steps. Minimization converged after 23 steps. Minimization converged after 56 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 23 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 30 steps. Minimization converged after 38 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 35 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 48 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 54 steps. Minimization converged after 64 steps. Minimization converged after 55 steps. Minimization converged after 23 steps. Minimization converged after 63 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 65 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 49 steps. Minimization converged after 20 steps. Minimization converged after 44 steps. Minimization converged after 48 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 112 steps. Minimization converged after 47 steps. Minimization converged after 29 steps. Minimization converged after 62 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 30 steps. Minimization converged after 20 steps. Minimization converged after 46 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 26 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 32 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 58 steps. Minimization converged after 22 steps. Minimization converged after 47 steps. Minimization converged after 55 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 57 steps. Minimization converged after 21 steps. Minimization converged after 44 steps. Minimization converged after 36 steps. Minimization converged after 42 steps. Minimization converged after 33 steps. Minimization converged after 50 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 45 steps. Minimization converged after 33 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 48 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 40 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 31 steps. Minimization converged after 22 steps. Minimization converged after 43 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 49 steps. Minimization converged after 54 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 80 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 52 steps. Minimization converged after 47 steps. Minimization converged after 19 steps. Minimization converged after 30 steps. Minimization converged after 52 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 66 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 45 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 41 steps. Minimization converged after 55 steps. Minimization converged after 33 steps. Minimization converged after 18 steps. Minimization converged after 51 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 47 steps. Minimization converged after 19 steps. Minimization converged after 47 steps. Minimization converged after 30 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 57 steps. Minimization converged after 26 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 19 steps. Minimization converged after 47 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 44 steps. Minimization converged after 19 steps. Minimization converged after 42 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 52 steps. Minimization converged after 19 steps. Minimization converged after 32 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 43 steps. Minimization converged after 20 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 19 steps. Minimization converged after 43 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 37 steps. Minimization converged after 26 steps. Minimization converged after 44 steps. Minimization converged after 33 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 47 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 64 steps. Minimization converged after 17 steps. Minimization converged after 29 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 55 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 47 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 33 steps. Minimization converged after 46 steps. Minimization converged after 44 steps. Minimization converged after 17 steps. Minimization converged after 42 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 47 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 41 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 52 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 41 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 51 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 47 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 35 steps. Minimization converged after 70 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 35 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 44 steps. Minimization converged after 41 steps. Minimization converged after 17 steps. Minimization converged after 40 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 29 steps. Minimization converged after 18 steps. Minimization converged after 39 steps. Minimization converged after 42 steps. Minimization converged after 37 steps. Minimization converged after 50 steps. Minimization converged after 17 steps. Minimization converged after 32 steps. Minimization converged after 45 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 33 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 30 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 47 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 42 steps. Minimization converged after 48 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 44 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 27 steps. Minimization converged after 42 steps. Minimization converged after 37 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 16 steps. Minimization converged after 52 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 32 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 36 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 57 steps. Minimization converged after 17 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 18 steps. Minimization converged after 17 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 28 steps. Minimization converged after 17 steps. Minimization converged after 34 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 41 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 34 steps. Minimization converged after 16 steps. Minimization converged after 47 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 36 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 52 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 67 steps. Minimization converged after 16 steps. Minimization converged after 34 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 30 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 41 steps. Minimization converged after 26 steps. Minimization converged after 17 steps. Minimization converged after 33 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 45 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 61 steps. Minimization converged after 55 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 57 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 39 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 55 steps. Minimization converged after 24 steps. Minimization converged after 17 steps. Minimization converged after 59 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 41 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 59 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 31 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 43 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 55 steps. Minimization converged after 17 steps. Minimization converged after 40 steps. Minimization converged after 17 steps. Minimization converged after 40 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 37 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 17 steps. Minimization converged after 29 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 41 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 58 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 26 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 30 steps. Minimization converged after 36 steps. Minimization converged after 40 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 47 steps. Minimization converged after 16 steps. Minimization converged after 23 steps. Minimization converged after 53 steps. Minimization converged after 74 steps. Minimization converged after 17 steps. Minimization converged after 43 steps. Minimization converged after 25 steps. Minimization converged after 83 steps. Minimization converged after 37 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 39 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 48 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 32 steps. Minimization converged after 59 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 63 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 33 steps. Minimization converged after 41 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 59 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 27 steps. Minimization converged after 44 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 40 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 41 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 41 steps. Minimization converged after 16 steps. Minimization converged after 48 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 47 steps. Minimization converged after 17 steps. Minimization converged after 33 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 36 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 42 steps. Minimization converged after 44 steps. Minimization converged after 26 steps. Minimization converged after 16 steps. Minimization converged after 25 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 30 steps. Minimization converged after 17 steps. Minimization converged after 42 steps. Minimization converged after 25 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 44 steps. Minimization converged after 31 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 49 steps. Minimization converged after 36 steps. Minimization converged after 25 steps. Minimization converged after 45 steps. Minimization converged after 38 steps. Minimization converged after 29 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 34 steps. Minimization converged after 74 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 41 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 41 steps. Minimization converged after 18 steps. Minimization converged after 38 steps. Minimization converged after 28 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 61 steps. Minimization converged after 54 steps. Minimization converged after 23 steps. Minimization converged after 50 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 51 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 40 steps. Minimization converged after 27 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 37 steps. Minimization converged after 17 steps. Minimization converged after 50 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 31 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 57 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 35 steps. Minimization converged after 17 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]: [[84.05339 33.99843 42.04191 2.0094 -2.60475 2.77232] [33.99843 77.19433 40.78457 -1.72586 -1.25747 1.96072] [42.04191 40.78457 71.41798 2.53795 4.6687 -3.13563] [ 2.0094 -1.72586 2.53795 15.51919 3.62864 -0.81856] [-2.60475 -1.25747 4.6687 3.62864 22.28768 2.33183] [ 2.77232 1.96072 -3.13563 -0.81856 2.33183 14.96124]] 95%% Error estimate [ASE units]: [[0.00072 0.01242 0.06954 0.03191 0.0119 0.02567] [0.01242 0.01091 0.01982 0.03332 0.02986 0.01593] [0.06954 0.01982 0.12928 0.07323 0.10007 0.05388] [0.03191 0.03332 0.07323 0.13681 0.02616 0.03285] [0.0119 0.02986 0.10007 0.02616 0.00613 0.01191] [0.02567 0.01593 0.05388 0.03285 0.01191 0.00477]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[13466.83735 5447.1495 6735.85651 321.94131 -417.32752 444.17527] [ 5447.1495 12367.89462 6534.40857 -276.51336 -201.46873 314.14171] [ 6735.85651 6534.40857 11442.42216 406.62443 748.0075 -502.38272] [ 321.94131 -276.51336 406.62443 2486.4489 581.37195 -131.14768] [ -417.32752 -201.46873 748.0075 581.37195 3570.88075 373.60075] [ 444.17527 314.14171 -502.38272 -131.14768 373.60075 2397.05481]] 95 %% Error estimate [GPa]: [[ 0.1155 1.98936 11.1408 5.11269 1.90605 4.1135 ] [ 1.98936 1.74769 3.17624 5.33869 4.78346 2.55184] [11.1408 3.17624 20.71245 11.73267 16.03291 8.63178] [ 5.11269 5.33869 11.73267 21.92002 4.19062 5.26351] [ 1.90605 4.78346 16.03291 4.19062 0.98282 1.9076 ] [ 4.1135 2.55184 8.63178 5.26351 1.9076 0.76354]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 8277.35335 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'] [13466.837353617277, 5447.149496436971, 6735.856509764706, 321.94130687921904, -417.32752116635965, 444.17526894923776, 12367.894622765607, 6534.408574200212, -276.513356476895, -201.4687272602712, 314.14170697055977, 11442.422157486903, 406.62443271000996, 748.0075049461076, -502.382720348017, 2486.4488956911337, 581.3719528240123, -131.1476845783903, 3570.880748864193, 373.6007489942793, 2397.0548121268503] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.77243 Isotropic bulk modulus [GPa] = 8294.29631 Isotropic shear modulus [GPa] = 2766.96353 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.02584958 0.25103868 0.92198799] [0.96239627 0.78219529 0.7472563 ] [0.68163226 0.29751274 0.84785998] [0.90428424 0.73432161 0.43828372] [0.49178465 0.61378154 0.57316625] [0.27903906 0.56522819 0.89114582] [0.71892822 0.98673222 0.02895558] [0.7514233 0.42791044 0.293077 ] [0.57623428 0.91327821 0.53868693] [0.32751519 0.32232626 0.99502342] [0.67489357 0.14317374 0.3975366 ] [0.68466703 0.40392878 0.50864277] [0.24439849 0.8537155 0.81481828] [0.25189811 0.87961429 0.43535685] [0.55993659 0.78784623 0.78775345] [0.41610147 0.22879357 0.70371158]] spacegroup = 2 cell = [[5.6541, 0, 0], [-0.044361042745746, 3.9924535548816, 0], [2.7901384077067, -0.062851753471844, 5.9571670761298]] ========================================= 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 19 steps. Minimization converged after 27 steps. Minimization converged after 62 steps. Minimization converged after 28 steps. Minimization converged after 58 steps. Minimization converged after 31 steps. Minimization converged after 50 steps. Minimization converged after 44 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 37 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 58 steps. Minimization converged after 39 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 48 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 70 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 57 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 55 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 30 steps. Minimization converged after 52 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 45 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 34 steps. Minimization converged after 43 steps. Minimization converged after 47 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 56 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 35 steps. Minimization converged after 27 steps. Minimization converged after 41 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 55 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 54 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 73 steps. Minimization converged after 28 steps. Minimization converged after 51 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 27 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 49 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 55 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 38 steps. Minimization converged after 27 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 38 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 41 steps. Minimization converged after 22 steps. Minimization converged after 55 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 59 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 59 steps. Minimization converged after 41 steps. Minimization converged after 22 steps. Minimization converged after 59 steps. Minimization converged after 36 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 67 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 58 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 39 steps. Minimization converged after 24 steps. Minimization converged after 43 steps. Minimization converged after 53 steps. Minimization converged after 44 steps. Minimization converged after 30 steps. Minimization converged after 90 steps. Minimization converged after 27 steps. Minimization converged after 51 steps. Minimization converged after 45 steps. Minimization converged after 29 steps. Minimization converged after 62 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 69 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 48 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 37 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 43 steps. Minimization converged after 22 steps. Minimization converged after 38 steps. Minimization converged after 45 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 44 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 35 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 55 steps. Minimization converged after 58 steps. Minimization converged after 79 steps. Minimization converged after 42 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 49 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 55 steps. Minimization converged after 37 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 37 steps. Minimization converged after 42 steps. Minimization converged after 41 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 48 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 56 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 42 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 43 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 75 steps. Minimization converged after 50 steps. Minimization converged after 23 steps. Minimization converged after 42 steps. Minimization converged after 30 steps. Minimization converged after 20 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 60 steps. Minimization converged after 46 steps. Minimization converged after 22 steps. Minimization converged after 75 steps. Minimization converged after 35 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 40 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 30 steps. Minimization converged after 55 steps. Minimization converged after 68 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 35 steps. Minimization converged after 22 steps. Minimization converged after 33 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 34 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 48 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 32 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 46 steps. Minimization converged after 22 steps. Minimization converged after 52 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 36 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 22 steps. Minimization converged after 30 steps. Minimization converged after 51 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 59 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 36 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 45 steps. Minimization converged after 72 steps. Minimization converged after 23 steps. Minimization converged after 51 steps. Minimization converged after 21 steps. Minimization converged after 40 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 44 steps. Minimization converged after 26 steps. Minimization converged after 47 steps. Minimization converged after 25 steps. Minimization converged after 52 steps. Minimization converged after 41 steps. Minimization converged after 37 steps. Minimization converged after 40 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 42 steps. Minimization converged after 27 steps. Minimization converged after 49 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 40 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 49 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 75 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 56 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 42 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 43 steps. Minimization converged after 21 steps. Minimization converged after 49 steps. Minimization converged after 42 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 85 steps. Minimization converged after 21 steps. Minimization converged after 36 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 22 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 19 steps. Minimization converged after 20 steps. Minimization converged after 42 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 28 steps. Minimization converged after 38 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 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 60 steps. Minimization converged after 37 steps. Minimization converged after 21 steps. Minimization converged after 45 steps. Minimization converged after 43 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 20 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 22 steps. Minimization converged after 62 steps. Minimization converged after 21 steps. Minimization converged after 42 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 65 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 44 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 43 steps. Minimization converged after 47 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 31 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 47 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 18 steps. Minimization converged after 37 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 35 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 30 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 52 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 32 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 34 steps. Minimization converged after 20 steps. Minimization converged after 49 steps. Minimization converged after 22 steps. Minimization converged after 45 steps. Minimization converged after 21 steps. Minimization converged after 48 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 49 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 53 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 42 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 41 steps. Minimization converged after 47 steps. Minimization converged after 19 steps. Minimization converged after 48 steps. Minimization converged after 20 steps. Minimization converged after 48 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 28 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 65 steps. Minimization converged after 46 steps. Minimization converged after 18 steps. Minimization converged after 47 steps. Minimization converged after 24 steps. Minimization converged after 52 steps. Minimization converged after 19 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 63 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 68 steps. Minimization converged after 19 steps. Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 69 steps. Minimization converged after 18 steps. Minimization converged after 68 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 42 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 43 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 72 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 45 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 39 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 43 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 102 steps. Minimization converged after 55 steps. Minimization converged after 20 steps. Minimization converged after 35 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 44 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 45 steps. Minimization converged after 20 steps. Minimization converged after 32 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 44 steps. Minimization converged after 25 steps. Minimization converged after 58 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 30 steps. Minimization converged after 19 steps. Minimization converged after 19 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 19 steps. Minimization converged after 20 steps. Minimization converged after 33 steps. Minimization converged after 46 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 64 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 56 steps. Minimization converged after 36 steps. Minimization converged after 20 steps. Minimization converged after 43 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 36 steps. Minimization converged after 44 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 50 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 40 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 58 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 35 steps. Minimization converged after 68 steps. Minimization converged after 18 steps. Minimization converged after 66 steps. Minimization converged after 27 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 36 steps. Minimization converged after 43 steps. Minimization converged after 19 steps. Minimization converged after 58 steps. Minimization converged after 19 steps. Minimization converged after 33 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 49 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 55 steps. Minimization converged after 19 steps. Minimization converged after 38 steps. Minimization converged after 19 steps. Minimization converged after 50 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 64 steps. Minimization converged after 46 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 51 steps. Minimization converged after 51 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 36 steps. Minimization converged after 19 steps. Minimization converged after 52 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 58 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 46 steps. Minimization converged after 45 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 34 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 39 steps. Minimization converged after 28 steps. Minimization converged after 56 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 37 steps. Minimization converged after 29 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 19 steps. Minimization converged after 21 steps. Minimization converged after 38 steps. Minimization converged after 19 steps. Minimization converged after 19 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 41 steps. Minimization converged after 19 steps. Minimization converged after 75 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 40 steps. Minimization converged after 34 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 34 steps. Minimization converged after 52 steps. Minimization converged after 42 steps. Minimization converged after 45 steps. Minimization converged after 51 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 44 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 46 steps. Minimization converged after 45 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 49 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 60 steps. Minimization converged after 32 steps. Minimization converged after 44 steps. Minimization converged after 55 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 46 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 44 steps. Minimization converged after 28 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 39 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 34 steps. Minimization converged after 19 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 40 steps. Minimization converged after 23 steps. Minimization converged after 54 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 62 steps. Minimization converged after 33 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 74 steps. Minimization converged after 19 steps. Minimization converged after 41 steps. Minimization converged after 32 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 38 steps. Minimization converged after 46 steps. Minimization converged after 55 steps. Minimization converged after 54 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 60 steps. Minimization converged after 34 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 46 steps. Minimization converged after 22 steps. Minimization converged after 34 steps. Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 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 36 steps. Minimization converged after 50 steps. Minimization converged after 31 steps. Minimization converged after 19 steps. Minimization converged after 39 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 45 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 44 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 51 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 38 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 34 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 50 steps. Minimization converged after 55 steps. Minimization converged after 55 steps. Minimization converged after 62 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 53 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 55 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 57 steps. Minimization converged after 61 steps. Minimization converged after 19 steps. Minimization converged after 37 steps. Minimization converged after 56 steps. Minimization converged after 54 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 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 33 steps. Minimization converged after 54 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 32 steps. Minimization converged after 38 steps. Minimization converged after 19 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 72 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 19 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 54 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 50 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]: [[63.02389 36.88948 35.0527 -2.10745 -4.58943 0.91253] [36.88948 64.43467 38.14367 -2.09687 -0.26128 -2.42464] [35.0527 38.14367 60.84282 1.92976 0.54251 3.47794] [-2.10745 -2.09687 1.92976 15.50421 2.9343 -1.68474] [-4.58943 -0.26128 0.54251 2.9343 15.38138 2.14265] [ 0.91253 -2.42464 3.47794 -1.68474 2.14265 8.47808]] 95%% Error estimate [ASE units]: [[0.00171 0.0124 0.01904 0.01043 0.0069 0.00389] [0.0124 0.00034 0.0009 0.00015 0.0012 0.00126] [0.01904 0.0009 0.0049 0.00042 0.01936 0.0018 ] [0.01043 0.00015 0.00042 0.00001 0.0003 0.00024] [0.0069 0.0012 0.01936 0.0003 0.00786 0.00548] [0.00389 0.00126 0.0018 0.00024 0.00548 0.0006 ]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[10097.54024 5910.34568 5616.06238 -337.65077 -735.30803 146.20308] [ 5910.34568 10323.57271 6111.28939 -335.95562 -41.86233 -388.46948] [ 5616.06238 6111.28939 9748.09424 309.18157 86.9192 557.22814] [ -337.65077 -335.95562 309.18157 2484.04819 470.12707 -269.92444] [ -735.30803 -41.86233 86.9192 470.12707 2464.3682 343.28962] [ 146.20308 -388.46948 557.22814 -269.92444 343.28962 1358.33777]] 95 %% Error estimate [GPa]: [[0.27421 1.98723 3.05055 1.67122 1.10529 0.62362] [1.98723 0.05467 0.14347 0.02404 0.19155 0.20109] [3.05055 0.14347 0.78585 0.06754 3.10162 0.28777] [1.67122 0.02404 0.06754 0.00226 0.04729 0.03784] [1.10529 0.19155 3.10162 0.04729 1.25963 0.87794] [0.62362 0.20109 0.28777 0.03784 0.87794 0.09668]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 7210.70674 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'] [10097.540244214535, 5910.345679966849, 5616.062377701724, -337.6507665381168, -735.3080344354087, 146.2030766181398, 10323.57270923898, 6111.289394052812, -335.9556217183516, -41.86232602719795, -388.4694750972948, 9748.094237919062, 309.18157154457185, 86.91920127325908, 557.2281356933187, 2484.048192403659, 470.127070867501, -269.924441246432, 2464.368203093176, 343.2896235287505, 1358.3377683987605] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.96019 Isotropic bulk modulus [GPa] = 7258.89666 Isotropic shear modulus [GPa] = 1933.84493