Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_aP36_1_24a_12a 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': 5.0432e-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', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'], 'parameter-values.source-value': [0.938194, 1.1341807, 67.1841, 89.1723, 98.8578, 0.65822351, 0.61307531, 0.74931188, 0.43876045, 0.47703514, 0.010344645, 0.351788, 0.74844256, 0.98829337, 0.44471781, 0.043508939, 0.41852713, 0.21118032, 0.96288411, 0.94706087, 0.41023079, 0.46397428, 0.78551643, 0.19173507, 0.24623974, 0.81442012, 0.22704201, 0.49539315, 0.61446252, 0.84418268, 0.66417931, 0.30090476, 0.5613355, 0.76773629, 0.8539437, 0.22656635, 0.47846245, 0.13997579, 0.31812722, 0.22770696, 0.20893296, 0.20599331, 0.44603467, 0.92716236, 0.45070685, 0.59093035, 0.18916144, 0.59097186, 0.32936933, 0.92533186, 0.035076688, 0.5492974, 0.23485581, 0.60479502, 0.89038762, 0.59909246, 0.3441837, 0.20256802, 0.99741491, 0.66406034, 0.99243466, 0.34400846, 0.09521397, 0.67073469, 0.98471976, 0.5492163, 0.18959834, 0.16946784, 0.99269763, 0.83228137, 0.097643013, 0.03517584, 0.54623396, 0.4612285, 0.51284991, 0.33507186, 0.3135781, 0.99131797, 0.17291512, 0.14691315, 0.49329006, 0.14841713, 0.73609322, 0.20152717, 0.25499684, 0.46735897, 0.26298978, 0.79512068, 0.69142992, 0.90754961, 0.40586845, 0.77536657, 0.92209733, 0.96632355, 0.79160376, 0.65219197, 0.93411977, 0.072574975, 0.76224471, 0.53420693, 0.067843124, 0.79294584, 0.2638216, 0.45274582, 0.54678239, 0.5989768, 0.47271959, 0.92117379, 0.8392526, 0.49867304, 0.26957824, 0.84102998, 0.26058918], 'meta.uuid': 'TE_595113328557_002-and-MO_959249795837_003-1711747791-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.65822351 0.61307531 0.74931188] [0.43876045 0.47703514 0.01034464] [0.351788 0.74844256 0.98829337] [0.44471781 0.04350894 0.41852713] [0.21118032 0.96288411 0.94706087] [0.41023079 0.46397428 0.78551643] [0.19173507 0.24623974 0.81442012] [0.22704201 0.49539315 0.61446252] [0.84418268 0.66417931 0.30090476] [0.5613355 0.76773629 0.8539437 ] [0.22656635 0.47846245 0.13997579] [0.31812722 0.22770696 0.20893296] [0.20599331 0.44603467 0.92716236] [0.45070685 0.59093035 0.18916144] [0.59097186 0.32936933 0.92533186] [0.03507669 0.5492974 0.23485581] [0.60479502 0.89038762 0.59909246] [0.3441837 0.20256802 0.99741491] [0.66406034 0.99243466 0.34400846] [0.09521397 0.67073469 0.98471976] [0.5492163 0.18959834 0.16946784] [0.99269763 0.83228137 0.09764301] [0.03517584 0.54623396 0.4612285 ] [0.51284991 0.33507186 0.3135781 ] [0.99131797 0.17291512 0.14691315] [0.49329006 0.14841713 0.73609322] [0.20152717 0.25499684 0.46735897] [0.26298978 0.79512068 0.69142992] [0.90754961 0.40586845 0.77536657] [0.92209733 0.96632355 0.79160376] [0.65219197 0.93411977 0.07257497] [0.76224471 0.53420693 0.06784312] [0.79294584 0.2638216 0.45274582] [0.54678239 0.5989768 0.47271959] [0.92117379 0.8392526 0.49867304] [0.26957824 0.84102998 0.26058918]] spacegroup = 1 cell = [[5.0432, 0, 0], [-0.72856906634161, 4.6750699850986, 0], [0.082627317463056, 2.2576626893656, 5.2548442334151]] ========================================= 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 69 steps. Minimization converged after 83 steps. Minimization converged after 58 steps. Minimization converged after 70 steps. Minimization converged after 41 steps. Minimization converged after 44 steps. Minimization converged after 62 steps. Minimization converged after 49 steps. Minimization converged after 39 steps. Minimization converged after 85 steps. Minimization converged after 59 steps. Minimization converged after 46 steps. Minimization converged after 49 steps. Minimization converged after 56 steps. Minimization converged after 69 steps. Minimization converged after 74 steps. Minimization converged after 47 steps. Minimization converged after 98 steps. Minimization converged after 67 steps. Minimization converged after 59 steps. Minimization converged after 82 steps. Minimization converged after 64 steps. Minimization converged after 40 steps. Minimization converged after 93 steps. Minimization converged after 40 steps. Minimization converged after 50 steps. Minimization converged after 39 steps. Minimization converged after 53 steps. Minimization converged after 40 steps. Minimization converged after 76 steps. Minimization converged after 40 steps. Minimization converged after 92 steps. Minimization converged after 51 steps. Minimization converged after 57 steps. Minimization converged after 38 steps. Minimization converged after 42 steps. Minimization converged after 47 steps. Minimization converged after 81 steps. Minimization converged after 51 steps. Minimization converged after 42 steps. Minimization converged after 66 steps. Minimization converged after 46 steps. Minimization converged after 61 steps. Minimization converged after 37 steps. Minimization converged after 54 steps. Minimization converged after 40 steps. Minimization converged after 79 steps. Minimization converged after 64 steps. Minimization converged after 55 steps. Minimization converged after 41 steps. Minimization converged after 68 steps. Minimization converged after 39 steps. Minimization converged after 78 steps. Minimization converged after 37 steps. Minimization converged after 42 steps. Minimization converged after 64 steps. Minimization converged after 41 steps. Minimization converged after 70 steps. Minimization converged after 81 steps. Minimization converged after 46 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 52 steps. Minimization converged after 56 steps. Minimization converged after 70 steps. Minimization converged after 40 steps. Minimization converged after 59 steps. Minimization converged after 57 steps. Minimization converged after 38 steps. Minimization converged after 44 steps. Minimization converged after 50 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 51 steps. Minimization converged after 85 steps. Minimization converged after 56 steps. Minimization converged after 70 steps. Minimization converged after 57 steps. Minimization converged after 67 steps. Minimization converged after 63 steps. Minimization converged after 34 steps. Minimization converged after 81 steps. Minimization converged after 86 steps. Minimization converged after 62 steps. Minimization converged after 45 steps. Minimization converged after 77 steps. Minimization converged after 65 steps. Minimization converged after 60 steps. Minimization converged after 38 steps. Minimization converged after 71 steps. Minimization converged after 37 steps. Minimization converged after 33 steps. Minimization converged after 63 steps. Minimization converged after 40 steps. Minimization converged after 54 steps. Minimization converged after 40 steps. Minimization converged after 54 steps. Minimization converged after 62 steps. Minimization converged after 58 steps. Minimization converged after 84 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 102 steps. Minimization converged after 63 steps. Minimization converged after 86 steps. Minimization converged after 45 steps. Minimization converged after 40 steps. Minimization converged after 43 steps. Minimization converged after 55 steps. Minimization converged after 39 steps. Minimization converged after 42 steps. Minimization converged after 73 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 57 steps. Minimization converged after 54 steps. Minimization converged after 39 steps. Minimization converged after 77 steps. Minimization converged after 47 steps. Minimization converged after 69 steps. Minimization converged after 69 steps. Minimization converged after 85 steps. Minimization converged after 59 steps. Minimization converged after 54 steps. Minimization converged after 86 steps. Minimization converged after 41 steps. Minimization converged after 52 steps. Minimization converged after 69 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 47 steps. Minimization converged after 39 steps. Minimization converged after 62 steps. Minimization converged after 58 steps. Minimization converged after 41 steps. Minimization converged after 64 steps. Minimization converged after 58 steps. Minimization converged after 48 steps. Minimization converged after 80 steps. Minimization converged after 62 steps. Minimization converged after 35 steps. Minimization converged after 71 steps. Minimization converged after 52 steps. Minimization converged after 34 steps. Minimization converged after 57 steps. Minimization converged after 69 steps. Minimization converged after 56 steps. Minimization converged after 113 steps. Minimization converged after 31 steps. Minimization converged after 61 steps. Minimization converged after 73 steps. Minimization converged after 31 steps. Minimization converged after 58 steps. Minimization converged after 71 steps. Minimization converged after 43 steps. Minimization converged after 75 steps. Minimization stopped after hitting the maximum of 200 steps. Final forces: [[-4.76796556e-06 4.37887287e-07 1.63042883e-06] [ 3.50331854e-06 3.77301127e-07 9.92062630e-07] [ 2.26900824e-07 4.34383107e-06 2.90400826e-07] [ 5.67733795e-07 2.52327248e-07 -2.60944995e-06] [ 5.74822405e-06 -3.57570396e-06 3.14074973e-06] [ 4.63160692e-06 -9.98064008e-07 -1.84009086e-07] [-1.76127350e-06 5.82778300e-06 -3.70587497e-06] [-1.35804462e-06 -5.70661542e-06 -7.72974300e-07] [-8.30536117e-07 2.18297624e-06 -6.17375325e-06] [ 2.89818732e-06 -1.47609786e-06 -2.06048427e-06] [ 1.81581608e-06 4.32519789e-06 1.37336551e-05] [ 5.76621992e-07 6.84070496e-06 5.54677988e-06] [-2.77712865e-06 -6.58514556e-06 -5.08811639e-06] [-8.89837016e-06 -8.47439804e-06 -3.31137906e-07] [-3.09736882e-06 -1.06062769e-06 -8.18963563e-06] [ 7.64831594e-06 -3.90694111e-06 -8.24992769e-06] [ 1.28044521e-06 5.19551988e-07 6.86337128e-07] [ 1.41846177e-06 -5.02734124e-07 -4.04624084e-06] [ 1.97348126e-06 3.91348161e-06 6.46976204e-07] [-8.33497265e-06 9.29638754e-07 -2.31422590e-06] [-2.69151581e-06 1.43903063e-06 7.71390343e-06] [-1.35576643e-06 -2.33226212e-06 9.54015882e-06] [ 2.30853063e-06 1.24633234e-06 4.94839084e-06] [-4.14258190e-06 -4.62502182e-06 -4.83132288e-06] [-3.23185286e-06 -1.63654143e-06 -3.43901454e-06] [ 2.06432977e-06 2.86504292e-06 2.77459420e-07] [ 3.97976636e-07 -8.08199189e-07 -4.50350120e-06] [-2.03637014e-06 4.13521287e-06 2.09557480e-06] [ 2.59760056e-06 7.90967900e-07 2.78718427e-06] [-1.91816567e-06 -5.92733656e-06 -7.91419378e-06] [ 1.73528317e-06 -5.44864142e-07 -2.36723915e-06] [ 4.29943824e-06 5.39894635e-06 -7.66236303e-07] [ 3.15565334e-06 -4.02364178e-06 3.72618511e-06] [ 7.79185912e-07 -6.75644739e-07 3.65403127e-06] [-9.38834344e-07 8.34355134e-06 6.86806901e-06] [-1.48636458e-06 -1.30992592e-06 -7.31009260e-07]] Final stress: [ 0.00389431 0.00256531 0.00180527 -0.00023465 0.0017904 0.00012858] Minimization converged after 36 steps. Minimization converged after 55 steps. Minimization converged after 39 steps. Minimization converged after 59 steps. Minimization converged after 43 steps. Minimization converged after 32 steps. Minimization converged after 50 steps. Minimization converged after 38 steps. Minimization converged after 42 steps. Minimization converged after 61 steps. Minimization converged after 36 steps. Minimization converged after 51 steps. Minimization converged after 63 steps. Minimization converged after 37 steps. Minimization converged after 78 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 54 steps. Minimization converged after 52 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 56 steps. Minimization converged after 34 steps. Minimization converged after 31 steps. Minimization converged after 57 steps. Minimization converged after 60 steps. Minimization converged after 40 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 76 steps. Minimization converged after 60 steps. Minimization converged after 45 steps. Minimization converged after 35 steps. Minimization converged after 57 steps. Minimization converged after 39 steps. Minimization converged after 47 steps. Minimization converged after 38 steps. Minimization converged after 63 steps. Minimization converged after 62 steps. Minimization converged after 68 steps. Minimization converged after 59 steps. Minimization converged after 38 steps. Minimization converged after 51 steps. Minimization converged after 72 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 41 steps. Minimization converged after 53 steps. Minimization converged after 63 steps. Minimization converged after 55 steps. Minimization converged after 48 steps. Minimization converged after 38 steps. Minimization converged after 66 steps. Minimization converged after 48 steps. Minimization converged after 57 steps. Minimization converged after 54 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 97 steps. Minimization converged after 53 steps. Minimization converged after 60 steps. Minimization converged after 73 steps. Minimization converged after 45 steps. Minimization converged after 51 steps. Minimization converged after 69 steps. Minimization converged after 54 steps. Minimization converged after 29 steps. Minimization converged after 54 steps. Minimization converged after 41 steps. Minimization converged after 55 steps. Minimization converged after 63 steps. Minimization converged after 67 steps. Minimization converged after 103 steps. Minimization converged after 33 steps. Minimization converged after 94 steps. Minimization converged after 77 steps. Minimization converged after 35 steps. Minimization converged after 81 steps. Minimization converged after 45 steps. Minimization converged after 35 steps. Minimization converged after 51 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 45 steps. Minimization converged after 46 steps. Minimization converged after 82 steps. Minimization converged after 33 steps. Minimization converged after 54 steps. Minimization converged after 61 steps. Minimization converged after 102 steps. Minimization converged after 75 steps. Minimization converged after 64 steps. Minimization converged after 74 steps. Minimization converged after 47 steps. Minimization converged after 40 steps. Minimization converged after 71 steps. Minimization converged after 32 steps. Minimization converged after 138 steps. Minimization converged after 72 steps. Minimization converged after 61 steps. Minimization converged after 69 steps. Minimization converged after 61 steps. Minimization converged after 66 steps. Minimization converged after 43 steps. Minimization converged after 59 steps. Minimization converged after 65 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 45 steps. Minimization converged after 51 steps. Minimization converged after 53 steps. Minimization converged after 46 steps. Minimization converged after 69 steps. Minimization converged after 67 steps. Minimization converged after 95 steps. Minimization converged after 60 steps. Minimization converged after 84 steps. Minimization converged after 68 steps. Minimization converged after 45 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 63 steps. Minimization converged after 48 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 38 steps. Minimization converged after 58 steps. Minimization converged after 31 steps. Minimization converged after 79 steps. Minimization converged after 84 steps. Minimization converged after 41 steps. Minimization converged after 36 steps. Minimization converged after 58 steps. Minimization converged after 76 steps. Minimization converged after 66 steps. Minimization converged after 67 steps. Minimization converged after 29 steps. Minimization converged after 35 steps. Minimization converged after 43 steps. Minimization converged after 63 steps. Minimization converged after 45 steps. Minimization converged after 47 steps. Minimization converged after 38 steps. Minimization converged after 54 steps. Minimization converged after 76 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 30 steps. Minimization converged after 50 steps. Minimization converged after 42 steps. Minimization converged after 65 steps. Minimization converged after 68 steps. Minimization converged after 59 steps. Minimization converged after 52 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 37 steps. Minimization converged after 66 steps. Minimization converged after 55 steps. Minimization converged after 70 steps. Minimization converged after 33 steps. Minimization converged after 66 steps. Minimization converged after 66 steps. Minimization converged after 32 steps. Minimization converged after 68 steps. Minimization converged after 47 steps. Minimization converged after 28 steps. Minimization converged after 62 steps. Minimization converged after 31 steps. Minimization converged after 45 steps. Minimization converged after 69 steps. Minimization converged after 40 steps. Minimization converged after 46 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 52 steps. Minimization converged after 51 steps. Minimization converged after 79 steps. Minimization converged after 44 steps. Minimization converged after 46 steps. Minimization converged after 76 steps. Minimization converged after 32 steps. Minimization converged after 43 steps. Minimization converged after 31 steps. Minimization converged after 65 steps. Minimization converged after 60 steps. Minimization converged after 48 steps. Minimization converged after 80 steps. Minimization converged after 65 steps. Minimization converged after 60 steps. Minimization converged after 117 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 63 steps. Minimization converged after 48 steps. Minimization converged after 53 steps. Minimization converged after 51 steps. Minimization converged after 47 steps. Minimization converged after 73 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 57 steps. Minimization converged after 93 steps. Minimization converged after 78 steps. Minimization converged after 33 steps. Minimization converged after 50 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 46 steps. Minimization converged after 30 steps. Minimization converged after 53 steps. Minimization converged after 58 steps. Minimization converged after 63 steps. Minimization converged after 59 steps. Minimization converged after 58 steps. Minimization converged after 66 steps. Minimization converged after 55 steps. Minimization converged after 92 steps. Minimization converged after 70 steps. Minimization converged after 61 steps. Minimization converged after 34 steps. Minimization converged after 28 steps. Minimization converged after 33 steps. Minimization converged after 54 steps. Minimization converged after 49 steps. Minimization converged after 40 steps. Minimization converged after 44 steps. Minimization converged after 34 steps. Minimization converged after 61 steps. Minimization converged after 56 steps. Minimization converged after 72 steps. Minimization converged after 31 steps. Minimization converged after 53 steps. Minimization converged after 29 steps. Minimization converged after 66 steps. Minimization converged after 46 steps. Minimization converged after 76 steps. Minimization converged after 41 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 26 steps. Minimization converged after 101 steps. Minimization converged after 49 steps. Minimization converged after 74 steps. Minimization converged after 30 steps. Minimization converged after 51 steps. Minimization converged after 64 steps. Minimization converged after 50 steps. Minimization converged after 46 steps. Minimization converged after 62 steps. Minimization converged after 53 steps. Minimization converged after 37 steps. Minimization converged after 67 steps. Minimization converged after 57 steps. Minimization converged after 102 steps. Minimization converged after 87 steps. Minimization converged after 66 steps. Minimization converged after 78 steps. Minimization converged after 35 steps. Minimization converged after 56 steps. Minimization converged after 68 steps. Minimization converged after 62 steps. Minimization converged after 66 steps. Minimization converged after 69 steps. Minimization converged after 79 steps. Minimization converged after 46 steps. Minimization converged after 54 steps. Minimization converged after 50 steps. Minimization converged after 43 steps. Minimization converged after 58 steps. Minimization converged after 69 steps. Minimization converged after 43 steps. Minimization converged after 63 steps. Minimization converged after 60 steps. Minimization converged after 87 steps. Minimization converged after 38 steps. Minimization converged after 54 steps. Minimization converged after 89 steps. Minimization converged after 29 steps. Minimization converged after 45 steps. Minimization converged after 28 steps. Minimization converged after 83 steps. Minimization converged after 48 steps. Minimization converged after 42 steps. Minimization converged after 33 steps. Minimization converged after 79 steps. Minimization converged after 35 steps. Minimization converged after 56 steps. Minimization converged after 98 steps. Minimization converged after 125 steps. Minimization converged after 62 steps. Minimization converged after 28 steps. Minimization converged after 48 steps. Minimization converged after 87 steps. Minimization converged after 32 steps. Minimization converged after 71 steps. Minimization converged after 72 steps. Minimization converged after 40 steps. Minimization converged after 105 steps. Minimization converged after 94 steps. Minimization converged after 76 steps. Minimization converged after 67 steps. Minimization converged after 52 steps. Minimization converged after 39 steps. Minimization converged after 28 steps. Minimization converged after 44 steps. Minimization converged after 35 steps. Minimization converged after 70 steps. Minimization converged after 76 steps. Minimization converged after 74 steps. Minimization converged after 35 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 43 steps. Minimization converged after 34 steps. Minimization converged after 55 steps. Minimization converged after 159 steps. Minimization converged after 35 steps. Minimization converged after 78 steps. Minimization converged after 76 steps. Minimization converged after 52 steps. Minimization converged after 60 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 57 steps. Minimization converged after 33 steps. Minimization converged after 57 steps. Minimization converged after 80 steps. Minimization converged after 31 steps. Minimization converged after 84 steps. Minimization converged after 52 steps. Minimization converged after 33 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 55 steps. Minimization converged after 78 steps. Minimization converged after 57 steps. Minimization converged after 45 steps. Minimization converged after 87 steps. Minimization converged after 64 steps. Minimization converged after 35 steps. Minimization converged after 51 steps. Minimization converged after 74 steps. Minimization converged after 78 steps. Minimization converged after 47 steps. Minimization converged after 26 steps. Minimization converged after 43 steps. Minimization converged after 26 steps. Minimization converged after 84 steps. Minimization converged after 70 steps. Minimization converged after 58 steps. Minimization converged after 55 steps. Minimization converged after 49 steps. Minimization converged after 56 steps. Minimization converged after 26 steps. Minimization converged after 41 steps. Minimization converged after 53 steps. Minimization converged after 100 steps. Minimization converged after 42 steps. Minimization converged after 41 steps. Minimization converged after 65 steps. Minimization converged after 27 steps. Minimization converged after 60 steps. Minimization converged after 47 steps. Minimization converged after 65 steps. Minimization converged after 55 steps. Minimization converged after 37 steps. Minimization converged after 60 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 45 steps. Minimization converged after 33 steps. Minimization converged after 70 steps. Minimization converged after 70 steps. Minimization converged after 91 steps. Minimization converged after 48 steps. Minimization converged after 62 steps. Minimization converged after 64 steps. Minimization converged after 48 steps. Minimization converged after 43 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 44 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 64 steps. Minimization converged after 60 steps. Minimization converged after 28 steps. Minimization converged after 45 steps. Minimization converged after 69 steps. Minimization converged after 130 steps. Minimization converged after 30 steps. Minimization converged after 58 steps. Minimization converged after 33 steps. Minimization converged after 56 steps. Minimization converged after 68 steps. Minimization converged after 51 steps. Minimization converged after 60 steps. Minimization converged after 39 steps. Minimization converged after 57 steps. Minimization converged after 77 steps. Minimization converged after 47 steps. Minimization converged after 122 steps. Minimization converged after 57 steps. Minimization converged after 54 steps. Minimization converged after 70 steps. Minimization converged after 31 steps. Minimization converged after 36 steps. Minimization converged after 72 steps. Minimization converged after 73 steps. Minimization converged after 28 steps. Minimization converged after 65 steps. Minimization converged after 70 steps. Minimization converged after 28 steps. Minimization converged after 51 steps. Minimization converged after 62 steps. Minimization converged after 68 steps. Minimization converged after 29 steps. Minimization converged after 57 steps. Minimization converged after 101 steps. Minimization converged after 51 steps. Minimization converged after 59 steps. Minimization converged after 28 steps. Minimization converged after 73 steps. Minimization converged after 70 steps. Minimization converged after 63 steps. Minimization converged after 50 steps. Minimization converged after 66 steps. Minimization converged after 39 steps. Minimization converged after 72 steps. Minimization converged after 28 steps. Minimization converged after 46 steps. Minimization converged after 58 steps. Minimization converged after 35 steps. Minimization converged after 70 steps. Minimization converged after 66 steps. Minimization converged after 25 steps. Minimization converged after 66 steps. Minimization converged after 53 steps. Minimization converged after 31 steps. Minimization converged after 65 steps. Minimization converged after 81 steps. Minimization converged after 38 steps. Minimization converged after 34 steps. Minimization converged after 55 steps. Minimization converged after 58 steps. Minimization converged after 58 steps. Minimization converged after 63 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 33 steps. Minimization converged after 40 steps. Minimization converged after 73 steps. Minimization converged after 46 steps. Minimization converged after 53 steps. Minimization converged after 59 steps. Minimization converged after 46 steps. Minimization converged after 53 steps. Minimization converged after 49 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 81 steps. Minimization converged after 28 steps. Minimization converged after 69 steps. Minimization converged after 37 steps. Minimization converged after 65 steps. Minimization converged after 61 steps. Minimization converged after 28 steps. Minimization converged after 58 steps. Minimization converged after 90 steps. Minimization converged after 70 steps. Minimization converged after 55 steps. Minimization converged after 72 steps. Minimization converged after 59 steps. Minimization converged after 27 steps. Minimization converged after 47 steps. Minimization converged after 31 steps. Minimization converged after 64 steps. Minimization converged after 29 steps. Minimization converged after 62 steps. Minimization converged after 60 steps. Minimization converged after 50 steps. Minimization converged after 35 steps. Minimization converged after 65 steps. Minimization converged after 56 steps. Minimization converged after 40 steps. Minimization converged after 52 steps. Minimization converged after 50 steps. Minimization converged after 94 steps. Minimization converged after 71 steps. Minimization converged after 48 steps. Minimization converged after 62 steps. Minimization converged after 47 steps. Minimization converged after 90 steps. Minimization converged after 89 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 28 steps. Minimization converged after 62 steps. Minimization converged after 66 steps. Minimization converged after 50 steps. Minimization converged after 60 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 40 steps. Minimization converged after 53 steps. Minimization converged after 61 steps. Minimization converged after 41 steps. Minimization converged after 34 steps. Minimization converged after 62 steps. Minimization converged after 54 steps. Minimization converged after 64 steps. Minimization converged after 58 steps. Minimization converged after 43 steps. Minimization converged after 89 steps. Minimization converged after 26 steps. Minimization converged after 59 steps. Minimization converged after 77 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 58 steps. Minimization converged after 71 steps. Minimization converged after 60 steps. Minimization converged after 35 steps. Minimization converged after 26 steps. Minimization converged after 55 steps. Minimization converged after 27 steps. Minimization converged after 76 steps. Minimization converged after 68 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 51 steps. Minimization converged after 38 steps. Minimization converged after 78 steps. Minimization converged after 57 steps. Minimization converged after 51 steps. Minimization converged after 45 steps. Minimization converged after 55 steps. Minimization converged after 26 steps. Minimization converged after 43 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 66 steps. Minimization converged after 69 steps. Minimization converged after 64 steps. Minimization converged after 48 steps. Minimization converged after 27 steps. Minimization converged after 72 steps. Minimization converged after 85 steps. Minimization converged after 66 steps. Minimization converged after 42 steps. Minimization converged after 50 steps. Minimization converged after 156 steps. Minimization converged after 64 steps. Minimization converged after 64 steps. Minimization converged after 26 steps. Minimization converged after 42 steps. Minimization converged after 62 steps. Minimization converged after 60 steps. Minimization converged after 56 steps. Minimization converged after 29 steps. Minimization converged after 41 steps. Minimization converged after 65 steps. Minimization converged after 55 steps. Minimization converged after 64 steps. Minimization converged after 71 steps. Minimization converged after 64 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 74 steps. Minimization converged after 70 steps. Minimization converged after 29 steps. Minimization converged after 46 steps. Minimization converged after 36 steps. Minimization converged after 65 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 73 steps. Minimization converged after 26 steps. Minimization converged after 118 steps. Minimization converged after 82 steps. Minimization converged after 71 steps. Minimization converged after 37 steps. Minimization converged after 80 steps. Minimization converged after 31 steps. Minimization converged after 48 steps. Minimization converged after 51 steps. Minimization converged after 70 steps. Minimization converged after 36 steps. Minimization converged after 29 steps. Minimization converged after 58 steps. Minimization converged after 80 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 55 steps. Minimization converged after 65 steps. Minimization converged after 132 steps. Minimization converged after 56 steps. Minimization converged after 63 steps. Minimization converged after 80 steps. Minimization converged after 61 steps. Minimization converged after 53 steps. Minimization converged after 64 steps. Minimization converged after 44 steps. Minimization converged after 47 steps. Minimization converged after 36 steps. Minimization converged after 56 steps. Minimization converged after 39 steps. Minimization converged after 27 steps. Minimization converged after 68 steps. Minimization converged after 41 steps. Minimization converged after 49 steps. Minimization converged after 55 steps. Minimization converged after 42 steps. Minimization converged after 56 steps. Minimization converged after 41 steps. Minimization converged after 30 steps. Minimization converged after 67 steps. Minimization converged after 76 steps. Minimization converged after 30 steps. Minimization converged after 73 steps. Minimization converged after 71 steps. Minimization converged after 51 steps. Minimization converged after 48 steps. Minimization converged after 51 steps. Minimization converged after 50 steps. Minimization converged after 45 steps. Minimization converged after 32 steps. Minimization converged after 48 steps. Minimization converged after 63 steps. Minimization converged after 59 steps. Minimization converged after 54 steps. Minimization converged after 60 steps. Minimization converged after 68 steps. Minimization converged after 44 steps. Minimization converged after 63 steps. Minimization converged after 53 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 28 steps. Minimization converged after 51 steps. Minimization converged after 74 steps. Minimization converged after 35 steps. Minimization converged after 48 steps. Minimization converged after 56 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 49 steps. Minimization converged after 69 steps. Minimization converged after 41 steps. Minimization converged after 68 steps. Minimization converged after 44 steps. Minimization converged after 51 steps. Minimization converged after 60 steps. Minimization converged after 55 steps. Minimization converged after 43 steps. Minimization converged after 62 steps. Minimization converged after 38 steps. Minimization converged after 80 steps. Minimization converged after 26 steps. Minimization converged after 60 steps. Minimization converged after 50 steps. Minimization converged after 33 steps. Minimization converged after 69 steps. Minimization converged after 97 steps. Minimization converged after 35 steps. Minimization converged after 56 steps. Minimization converged after 39 steps. Minimization converged after 62 steps. Minimization converged after 86 steps. Minimization converged after 45 steps. Minimization converged after 35 steps. Minimization converged after 42 steps. Minimization converged after 28 steps. Minimization converged after 46 steps. Minimization converged after 89 steps. Minimization converged after 59 steps. Minimization converged after 54 steps. Minimization converged after 31 steps. Minimization converged after 43 steps. Minimization converged after 53 steps. Minimization converged after 39 steps. Minimization converged after 60 steps. Minimization converged after 31 steps. Minimization converged after 64 steps. Minimization converged after 46 steps. Minimization converged after 72 steps. Minimization converged after 74 steps. Minimization converged after 83 steps. Minimization converged after 46 steps. Minimization converged after 50 steps. Minimization converged after 26 steps. Minimization converged after 45 steps. Minimization converged after 28 steps. Minimization converged after 76 steps. Minimization converged after 61 steps. Minimization converged after 64 steps. Minimization converged after 28 steps. Minimization converged after 47 steps. Minimization converged after 26 steps. Minimization converged after 67 steps. Minimization converged after 93 steps. Minimization converged after 40 steps. Minimization converged after 64 steps. Minimization converged after 58 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 62 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 70 steps. Minimization converged after 51 steps. Minimization converged after 72 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 70 steps. Minimization converged after 99 steps. Minimization converged after 28 steps. Minimization converged after 39 steps. Minimization converged after 47 steps. Minimization converged after 86 steps. Minimization converged after 41 steps. Minimization converged after 53 steps. Minimization converged after 56 steps. Minimization converged after 27 steps. Minimization converged after 81 steps. Minimization converged after 28 steps. Minimization converged after 88 steps. Minimization converged after 77 steps. Minimization converged after 72 steps. Minimization converged after 67 steps. Minimization converged after 27 steps. Minimization converged after 44 steps. Minimization converged after 28 steps. Minimization converged after 65 steps. Minimization converged after 37 steps. Minimization converged after 52 steps. Minimization converged after 45 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 45 steps. Minimization converged after 52 steps. Minimization converged after 72 steps. Minimization converged after 69 steps. Minimization converged after 83 steps. Minimization converged after 89 steps. Minimization converged after 68 steps. Minimization converged after 60 steps. Minimization converged after 57 steps. Minimization converged after 86 steps. Minimization converged after 34 steps. Minimization converged after 55 steps. Minimization converged after 69 steps. Minimization converged after 87 steps. Minimization converged after 55 steps. Minimization converged after 73 steps. Minimization converged after 56 steps. Minimization converged after 28 steps. Minimization converged after 62 steps. Minimization converged after 67 steps. Minimization converged after 59 steps. Minimization converged after 75 steps. Minimization converged after 45 steps. Minimization converged after 44 steps. Minimization converged after 74 steps. Minimization converged after 28 steps. Minimization converged after 78 steps. Minimization converged after 95 steps. Minimization converged after 68 steps. Minimization converged after 51 steps. Minimization converged after 48 steps. Minimization converged after 28 steps. Minimization converged after 33 steps. Minimization converged after 58 steps. Minimization converged after 72 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 66 steps. Minimization converged after 67 steps. Minimization converged after 64 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 56 steps. Minimization converged after 66 steps. Minimization converged after 67 steps. Minimization converged after 42 steps. Minimization converged after 58 steps. Minimization converged after 51 steps. Minimization converged after 60 steps. Minimization converged after 78 steps. Minimization converged after 34 steps. Minimization converged after 120 steps. Minimization converged after 64 steps. Minimization converged after 66 steps. Minimization converged after 128 steps. Minimization converged after 45 steps. Minimization converged after 27 steps. Minimization converged after 54 steps. Minimization converged after 71 steps. Minimization converged after 26 steps. Minimization converged after 77 steps. Minimization converged after 104 steps. Minimization converged after 78 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 65 steps. Minimization converged after 80 steps. Minimization converged after 29 steps. Minimization converged after 61 steps. Minimization converged after 54 steps. Minimization converged after 62 steps. Minimization converged after 61 steps. Minimization converged after 92 steps. Minimization converged after 62 steps. Minimization converged after 69 steps. Minimization converged after 27 steps. Minimization converged after 47 steps. Minimization converged after 69 steps. Minimization converged after 49 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 65 steps. Minimization converged after 57 steps. Minimization converged after 93 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 56 steps. Minimization converged after 73 steps. Minimization converged after 55 steps. Minimization converged after 43 steps. Minimization converged after 62 steps. Minimization converged after 54 steps. Minimization converged after 49 steps. Minimization converged after 51 steps. Minimization converged after 53 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 76 steps. Minimization converged after 33 steps. Minimization converged after 61 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]: [[89.43787 60.53611 46.47453 -1.27304 1.24819 -3.38822] [60.53611 82.25284 56.04799 5.34908 -2.38859 3.2181 ] [46.47453 56.04799 94.5036 -4.96822 -0.92729 -0.4586 ] [-1.27304 5.34908 -4.96822 20.72628 -2.01166 -1.20835] [ 1.24819 -2.38859 -0.92729 -2.01166 22.52897 3.21403] [-3.38822 3.2181 -0.4586 -1.20835 3.21403 19.92722]] 95%% Error estimate [ASE units]: [[0.00063 0.00015 0.00051 0.00081 0.00008 0.00153] [0.00015 0.0065 0.00217 0.00281 0.00136 0.00542] [0.00051 0.00217 0.00039 0.0011 0.00006 0.00087] [0.00081 0.00281 0.0011 0.0001 0.00002 0.00208] [0.00008 0.00136 0.00006 0.00002 0.00015 0.00083] [0.00153 0.00542 0.00087 0.00208 0.00083 0.00448]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[14329.5257 9698.95366 7446.03976 -203.96426 199.98148 -542.85264] [ 9698.95366 13178.35721 8979.87808 857.01767 -382.69364 515.59688] [ 7446.03976 8979.87808 15141.14588 -795.99731 -148.56839 -73.47545] [ -203.96426 857.01767 -795.99731 3320.71638 -322.30269 -193.59843] [ 199.98148 -382.69364 -148.56839 -322.30269 3609.5396 514.94405] [ -542.85264 515.59688 -73.47545 -193.59843 514.94405 3192.69302]] 95 %% Error estimate [GPa]: [[0.1004 0.02475 0.08103 0.12972 0.01237 0.24554] [0.02475 1.04204 0.34741 0.44989 0.21817 0.86902] [0.08103 0.34741 0.06186 0.17685 0.00971 0.14005] [0.12972 0.44989 0.17685 0.01677 0.0029 0.33366] [0.01237 0.21817 0.00971 0.0029 0.02379 0.1335 ] [0.24554 0.86902 0.14005 0.33366 0.1335 0.71848]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 10536.15767 Unique elastic constants for space group 1 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [14329.525699439293, 9698.953655327645, 7446.039760848497, -203.96425909927612, 199.9814846653025, -542.8526420141789, 13178.357214651285, 8979.878083075697, 857.01766513892, -382.6936352928648, 515.5968785365818, 15141.145882447647, -795.9973088501978, -148.56838610651653, -73.4754483818253, 3320.716383605777, -322.30268835020644, -193.59842918075827, 3609.539595931143, 514.9440540349393, 3192.693018194926] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.93797 Isotropic bulk modulus [GPa] = 10542.57427 Isotropic shear modulus [GPa] = 2901.29341