Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Cl', 'O', 'Si'] Prototype label? A10B7C6_mP46_11_2e4f_e3f_2e2f 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': 3.9133e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', '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'], 'parameter-values.source-value': [2.4873892, 1.5656862, 97.2651, 0.74072521, 0.72159497, 0.95669917, 0.26565763, 0.74870544, 0.9880246, 0.46880847, 0.37254251, 0.19899609, 0.96140058, 0.74179553, 0.59785263, 0.81546105, 0.70099751, 0.45497111, 0.59974598, 0.24681911, 0.5667898, 0.70418274, 0.97239219, 0.56233165, 0.12482308, 0.16195254, 0.68353201, 0.51003521, 0.41198732, 0.68542345, 0.87053022, 0.12451394, 0.63690629, 0.92501126, 0.4676243, 0.58697812, 0.099519775, 0.77186502, 0.63703938, 0.40034244], 'meta.uuid': 'TE_622081084318_001-and-MO_959249795837_003-1710527399-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25927479 0.25 0.27840503] [0.04330083 0.25 0.73434237] [0.25820447 0.59785263 0.18453895] [0.29900249 0.45497111 0.40025402] [0.75318089 0.5667898 0.29581726] [0.02760781 0.56233165 0.87517692] [0.25129456 0.25 0.0119754 ] [0.83804746 0.68353201 0.48996479] [0.58801268 0.68542345 0.12946978] [0.87548606 0.63690629 0.07498874] [0.53119153 0.25 0.62745749] [0.80100391 0.25 0.03859942] [0.5323757 0.58697812 0.90048023] [0.22813498 0.63703938 0.59965756]] spacegroup = 11 cell = [[3.9133, 0, 0], [0, 9.7339, 0], [-0.77482288559029, 0, 6.0778103372815]] ========================================= 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 67 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 41 steps. Minimization converged after 76 steps. Minimization converged after 100 steps. Minimization converged after 37 steps. Minimization converged after 33 steps. Minimization converged after 157 steps. Minimization converged after 34 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 42 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 65 steps. Minimization converged after 79 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 91 steps. Minimization converged after 44 steps. Minimization converged after 90 steps. Minimization converged after 53 steps. Minimization converged after 42 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 70 steps. Minimization converged after 30 steps. Minimization converged after 57 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 37 steps. Minimization converged after 60 steps. Minimization converged after 36 steps. Minimization converged after 111 steps. Minimization converged after 28 steps. Minimization converged after 43 steps. Minimization converged after 37 steps. Minimization converged after 40 steps. Minimization converged after 60 steps. Minimization converged after 60 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 76 steps. Minimization converged after 104 steps. Minimization converged after 35 steps. Minimization converged after 40 steps. Minimization converged after 38 steps. Minimization converged after 147 steps. Minimization converged after 32 steps. Minimization converged after 55 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 69 steps. Minimization converged after 31 steps. Minimization converged after 61 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 37 steps. Minimization converged after 53 steps. Minimization converged after 105 steps. Minimization converged after 78 steps. Minimization converged after 73 steps. Minimization converged after 36 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 91 steps. Minimization converged after 70 steps. Minimization converged after 50 steps. Minimization converged after 83 steps. Minimization converged after 28 steps. Minimization converged after 55 steps. Minimization converged after 26 steps. Minimization converged after 95 steps. Minimization converged after 85 steps. Minimization converged after 26 steps. Minimization converged after 89 steps. Minimization converged after 79 steps. Minimization converged after 41 steps. Minimization converged after 49 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 72 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 35 steps. Minimization converged after 54 steps. Minimization converged after 62 steps. Minimization converged after 24 steps. Minimization converged after 171 steps. Minimization converged after 95 steps. Minimization converged after 65 steps. Minimization converged after 112 steps. Minimization converged after 73 steps. Minimization converged after 28 steps. Minimization converged after 84 steps. Minimization converged after 28 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 87 steps. Minimization converged after 38 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 57 steps. Minimization converged after 41 steps. Minimization converged after 34 steps. Minimization converged after 72 steps. Minimization converged after 50 steps. Minimization converged after 118 steps. Minimization converged after 49 steps. Minimization converged after 27 steps. Minimization converged after 55 steps. Minimization converged after 68 steps. Minimization converged after 46 steps. Minimization converged after 83 steps. Minimization converged after 80 steps. Minimization converged after 51 steps. Minimization converged after 55 steps. Minimization converged after 35 steps. Minimization converged after 47 steps. Minimization converged after 66 steps. Minimization converged after 65 steps. Minimization converged after 86 steps. Minimization converged after 88 steps. Minimization converged after 74 steps. Minimization converged after 58 steps. Minimization converged after 120 steps. Minimization converged after 55 steps. Minimization converged after 38 steps. Minimization converged after 56 steps. Minimization converged after 57 steps. Minimization converged after 95 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 42 steps. Minimization converged after 60 steps. Minimization converged after 82 steps. Minimization converged after 25 steps. Minimization converged after 53 steps. Minimization converged after 73 steps. Minimization converged after 82 steps. Minimization converged after 25 steps. Minimization converged after 33 steps. Minimization converged after 44 steps. Minimization converged after 46 steps. Minimization converged after 30 steps. Minimization converged after 41 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 78 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 50 steps. Minimization converged after 71 steps. Minimization converged after 23 steps. Minimization converged after 109 steps. Minimization converged after 22 steps. Minimization converged after 124 steps. Minimization converged after 54 steps. Minimization converged after 32 steps. Minimization converged after 71 steps. Minimization converged after 22 steps. Minimization converged after 64 steps. Minimization converged after 24 steps. Minimization converged after 60 steps. Minimization converged after 62 steps. Minimization converged after 45 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 83 steps. Minimization converged after 84 steps. Minimization converged after 67 steps. Minimization converged after 79 steps. Minimization converged after 73 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 70 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 64 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 48 steps. Minimization converged after 54 steps. Minimization converged after 67 steps. Minimization converged after 71 steps. Minimization converged after 52 steps. Minimization converged after 55 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 61 steps. Minimization converged after 94 steps. Minimization converged after 75 steps. Minimization converged after 38 steps. Minimization converged after 70 steps. Minimization converged after 47 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 68 steps. Minimization converged after 54 steps. Minimization converged after 149 steps. Minimization converged after 101 steps. Minimization converged after 93 steps. Minimization converged after 23 steps. Minimization converged after 54 steps. Minimization converged after 94 steps. Minimization converged after 24 steps. Minimization converged after 38 steps. Minimization converged after 76 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 64 steps. Minimization converged after 22 steps. Minimization converged after 34 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 39 steps. Minimization converged after 30 steps. Minimization converged after 64 steps. Minimization converged after 37 steps. Minimization converged after 79 steps. Minimization converged after 41 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 52 steps. Minimization converged after 123 steps. Minimization converged after 51 steps. Minimization converged after 38 steps. Minimization converged after 22 steps. Minimization converged after 33 steps. Minimization converged after 70 steps. Minimization converged after 22 steps. Minimization converged after 47 steps. Minimization converged after 58 steps. Minimization converged after 30 steps. Minimization converged after 85 steps. Minimization converged after 67 steps. Minimization converged after 102 steps. Minimization converged after 69 steps. Minimization converged after 35 steps. Minimization converged after 54 steps. Minimization converged after 34 steps. Minimization converged after 49 steps. Minimization converged after 53 steps. Minimization converged after 33 steps. Minimization converged after 50 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 62 steps. Minimization converged after 29 steps. Minimization converged after 48 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 130 steps. Minimization converged after 32 steps. Minimization converged after 58 steps. Minimization converged after 79 steps. Minimization converged after 96 steps. Minimization converged after 43 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 50 steps. Minimization converged after 40 steps. Minimization converged after 46 steps. Minimization converged after 77 steps. Minimization converged after 20 steps. Minimization converged after 78 steps. Minimization converged after 67 steps. Minimization converged after 21 steps. Minimization converged after 120 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 58 steps. Minimization converged after 30 steps. Minimization converged after 66 steps. Minimization converged after 28 steps. Minimization converged after 51 steps. Minimization converged after 29 steps. Minimization converged after 61 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 40 steps. Minimization converged after 102 steps. Minimization converged after 64 steps. Minimization converged after 76 steps. Minimization converged after 60 steps. Minimization converged after 23 steps. Minimization converged after 37 steps. Minimization converged after 45 steps. Minimization converged after 83 steps. Minimization converged after 81 steps. Minimization converged after 32 steps. Minimization converged after 37 steps. Minimization converged after 97 steps. Minimization converged after 29 steps. Minimization converged after 90 steps. Minimization converged after 44 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 45 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 23 steps. Minimization converged after 63 steps. Minimization converged after 29 steps. Minimization converged after 38 steps. Minimization converged after 29 steps. Minimization converged after 56 steps. Minimization converged after 62 steps. Minimization converged after 22 steps. Minimization converged after 71 steps. Minimization converged after 29 steps. Minimization converged after 54 steps. Minimization converged after 28 steps. Minimization converged after 45 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 56 steps. Minimization converged after 85 steps. Minimization converged after 78 steps. Minimization converged after 27 steps. Minimization converged after 64 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 65 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 44 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 54 steps. Minimization converged after 74 steps. Minimization converged after 41 steps. Minimization converged after 24 steps. Minimization converged after 73 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 85 steps. Minimization converged after 48 steps. Minimization converged after 28 steps. Minimization converged after 102 steps. Minimization converged after 83 steps. Minimization converged after 41 steps. Minimization converged after 84 steps. Minimization converged after 21 steps. Minimization converged after 113 steps. Minimization converged after 26 steps. Minimization converged after 39 steps. Minimization converged after 29 steps. Minimization converged after 42 steps. Minimization converged after 90 steps. Minimization converged after 130 steps. Minimization converged after 79 steps. Minimization converged after 21 steps. Minimization converged after 30 steps. Minimization converged after 36 steps. Minimization converged after 54 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 57 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 37 steps. Minimization converged after 62 steps. Minimization converged after 98 steps. Minimization converged after 61 steps. Minimization converged after 23 steps. Minimization converged after 103 steps. Minimization converged after 36 steps. Minimization converged after 67 steps. Minimization converged after 67 steps. Minimization converged after 81 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 46 steps. Minimization converged after 26 steps. Minimization converged after 53 steps. Minimization converged after 28 steps. Minimization converged after 54 steps. Minimization converged after 46 steps. Minimization converged after 61 steps. Minimization converged after 91 steps. Minimization converged after 27 steps. Minimization converged after 45 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 35 steps. Minimization converged after 24 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 61 steps. Minimization converged after 82 steps. Minimization converged after 19 steps. Minimization converged after 57 steps. Minimization converged after 36 steps. Minimization converged after 58 steps. Minimization converged after 20 steps. Minimization converged after 42 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 43 steps. Minimization converged after 65 steps. Minimization converged after 31 steps. Minimization converged after 48 steps. Minimization converged after 61 steps. Minimization converged after 46 steps. Minimization converged after 20 steps. Minimization converged after 80 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 65 steps. Minimization converged after 73 steps. Minimization converged after 42 steps. Minimization converged after 128 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 39 steps. Minimization converged after 100 steps. Minimization converged after 21 steps. Minimization converged after 71 steps. Minimization converged after 27 steps. Minimization converged after 76 steps. Minimization converged after 67 steps. Minimization converged after 47 steps. Minimization converged after 19 steps. Minimization converged after 42 steps. Minimization converged after 77 steps. Minimization converged after 62 steps. Minimization converged after 54 steps. Minimization converged after 88 steps. Minimization converged after 57 steps. Minimization converged after 39 steps. Minimization converged after 56 steps. Minimization converged after 74 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 83 steps. Minimization converged after 66 steps. Minimization converged after 50 steps. Minimization converged after 100 steps. Minimization converged after 101 steps. Minimization converged after 66 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 77 steps. Minimization converged after 101 steps. Minimization converged after 28 steps. Minimization converged after 71 steps. Minimization converged after 79 steps. Minimization converged after 50 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 39 steps. Minimization converged after 28 steps. Minimization converged after 41 steps. Minimization converged after 54 steps. Minimization converged after 84 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 43 steps. Minimization converged after 78 steps. Minimization converged after 44 steps. Minimization converged after 87 steps. Minimization converged after 58 steps. Minimization converged after 87 steps. Minimization converged after 19 steps. Minimization converged after 96 steps. Minimization converged after 45 steps. Minimization converged after 42 steps. Minimization converged after 89 steps. Minimization converged after 66 steps. Minimization converged after 99 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 35 steps. Minimization converged after 28 steps. Minimization converged after 35 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 95 steps. Minimization converged after 46 steps. Minimization converged after 27 steps. Minimization converged after 67 steps. Minimization converged after 64 steps. Minimization converged after 87 steps. Minimization converged after 58 steps. Minimization converged after 21 steps. Minimization converged after 60 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 101 steps. Minimization converged after 71 steps. Minimization converged after 104 steps. Minimization converged after 31 steps. Minimization converged after 47 steps. Minimization converged after 43 steps. Minimization converged after 69 steps. Minimization converged after 46 steps. Minimization converged after 34 steps. Minimization converged after 74 steps. Minimization converged after 47 steps. Minimization converged after 34 steps. Minimization converged after 47 steps. Minimization converged after 75 steps. Minimization converged after 67 steps. Minimization converged after 35 steps. Minimization converged after 94 steps. Minimization converged after 113 steps. Minimization converged after 20 steps. Minimization converged after 29 steps. Minimization converged after 63 steps. Minimization converged after 25 steps. Minimization converged after 52 steps. Minimization converged after 41 steps. Minimization converged after 32 steps. Minimization converged after 43 steps. Minimization converged after 37 steps. Minimization converged after 75 steps. Minimization converged after 44 steps. Minimization converged after 48 steps. Minimization converged after 35 steps. Minimization converged after 53 steps. Minimization converged after 78 steps. Minimization converged after 27 steps. Minimization converged after 94 steps. Minimization converged after 63 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 96 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 57 steps. Minimization converged after 28 steps. Minimization converged after 35 steps. Minimization converged after 54 steps. Minimization converged after 35 steps. Minimization converged after 20 steps. Minimization converged after 44 steps. Minimization converged after 108 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 32 steps. Minimization converged after 41 steps. Minimization converged after 47 steps. Minimization converged after 45 steps. Minimization converged after 53 steps. Minimization converged after 65 steps. Minimization converged after 67 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 73 steps. Minimization converged after 39 steps. Minimization converged after 60 steps. Minimization converged after 60 steps. Minimization converged after 64 steps. Minimization converged after 72 steps. Minimization converged after 66 steps. Minimization converged after 19 steps. Minimization converged after 75 steps. Minimization converged after 22 steps. Minimization converged after 75 steps. Minimization converged after 91 steps. Minimization converged after 71 steps. Minimization converged after 70 steps. Minimization converged after 68 steps. Minimization converged after 19 steps. Minimization converged after 91 steps. Minimization converged after 76 steps. Minimization converged after 72 steps. Minimization converged after 59 steps. Minimization converged after 73 steps. Minimization converged after 71 steps. Minimization converged after 83 steps. Minimization converged after 19 steps. Minimization converged after 53 steps. Minimization converged after 46 steps. Minimization converged after 59 steps. Minimization converged after 44 steps. Minimization converged after 61 steps. Minimization converged after 19 steps. Minimization converged after 43 steps. Minimization converged after 26 steps. Minimization converged after 52 steps. Minimization converged after 26 steps. Minimization converged after 68 steps. Minimization converged after 89 steps. Minimization converged after 27 steps. Minimization converged after 48 steps. Minimization converged after 63 steps. Minimization converged after 69 steps. Minimization converged after 119 steps. Minimization converged after 98 steps. Minimization converged after 34 steps. Minimization converged after 86 steps. Minimization converged after 117 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 74 steps. Minimization converged after 64 steps. Minimization converged after 55 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 43 steps. Minimization converged after 46 steps. Minimization converged after 59 steps. Minimization converged after 65 steps. Minimization converged after 105 steps. Minimization converged after 58 steps. Minimization converged after 42 steps. Minimization converged after 20 steps. Minimization converged after 38 steps. Minimization converged after 21 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 39 steps. Minimization converged after 72 steps. Minimization converged after 43 steps. Minimization converged after 62 steps. Minimization converged after 19 steps. Minimization converged after 46 steps. Minimization converged after 19 steps. Minimization converged after 53 steps. Minimization converged after 23 steps. Minimization converged after 66 steps. Minimization converged after 43 steps. Minimization converged after 75 steps. Minimization converged after 53 steps. Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 35 steps. Minimization converged after 60 steps. Minimization converged after 96 steps. Minimization converged after 52 steps. Minimization converged after 104 steps. Minimization converged after 22 steps. Minimization converged after 49 steps. Minimization converged after 19 steps. Minimization converged after 102 steps. Minimization converged after 21 steps. Minimization converged after 44 steps. Minimization converged after 36 steps. Minimization converged after 55 steps. Minimization converged after 46 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 71 steps. Minimization converged after 51 steps. Minimization converged after 34 steps. Minimization converged after 59 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 48 steps. Minimization converged after 19 steps. Minimization converged after 35 steps. Minimization converged after 55 steps. Minimization converged after 86 steps. Minimization converged after 23 steps. Minimization converged after 75 steps. Minimization converged after 50 steps. Minimization converged after 74 steps. Minimization converged after 22 steps. Minimization converged after 63 steps. Minimization converged after 36 steps. Minimization converged after 47 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 54 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 83 steps. Minimization converged after 21 steps. Minimization converged after 54 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 46 steps. Minimization converged after 98 steps. Minimization converged after 55 steps. Minimization converged after 69 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 96 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 71 steps. Minimization converged after 20 steps. Minimization converged after 89 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 52 steps. Minimization converged after 105 steps. Minimization converged after 21 steps. Minimization converged after 41 steps. Minimization converged after 19 steps. Minimization converged after 73 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 54 steps. Minimization converged after 61 steps. Minimization converged after 97 steps. Minimization converged after 21 steps. Minimization converged after 45 steps. Minimization converged after 59 steps. Minimization converged after 62 steps. Minimization converged after 19 steps. Minimization converged after 73 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 77 steps. Minimization converged after 37 steps. Minimization converged after 45 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 51 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 46 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 52 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 61 steps. Minimization converged after 81 steps. Minimization converged after 34 steps. Minimization converged after 64 steps. Minimization converged after 33 steps. Minimization converged after 21 steps. Minimization converged after 52 steps. Minimization converged after 85 steps. Minimization converged after 53 steps. Minimization converged after 34 steps. Minimization converged after 78 steps. Minimization converged after 76 steps. Minimization converged after 55 steps. Minimization converged after 19 steps. Minimization converged after 83 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 154 steps. Minimization converged after 20 steps. Minimization converged after 71 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 60 steps. Minimization converged after 69 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 50 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 66 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 81 steps. Minimization converged after 71 steps. Minimization converged after 45 steps. Minimization converged after 92 steps. Minimization converged after 65 steps. Minimization converged after 165 steps. Minimization converged after 67 steps. Minimization converged after 82 steps. Minimization converged after 59 steps. Minimization converged after 62 steps. Minimization converged after 52 steps. Minimization converged after 93 steps. Minimization converged after 67 steps. Minimization converged after 25 steps. Minimization converged after 85 steps. Minimization converged after 70 steps. Minimization converged after 95 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 44 steps. Minimization converged after 97 steps. Minimization converged after 20 steps. Minimization converged after 59 steps. Minimization converged after 42 steps. Minimization converged after 20 steps. Minimization converged after 94 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 82 steps. Minimization converged after 20 steps. Minimization converged after 60 steps. Minimization converged after 70 steps. Minimization converged after 21 steps. Minimization converged after 52 steps. Minimization converged after 43 steps. Minimization converged after 58 steps. Minimization converged after 22 steps. Minimization converged after 58 steps. Minimization converged after 38 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 56 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 71 steps. Minimization converged after 38 steps. Minimization converged after 25 steps. Minimization converged after 58 steps. Minimization converged after 31 steps. Minimization converged after 82 steps. Minimization converged after 20 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 31 steps. Minimization converged after 53 steps. Minimization converged after 20 steps. Minimization converged after 69 steps. Minimization converged after 33 steps. Minimization converged after 21 steps. Minimization converged after 70 steps. Minimization converged after 45 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 59 steps. Minimization converged after 31 steps. Minimization converged after 56 steps. Minimization converged after 74 steps. Minimization converged after 19 steps. Minimization converged after 83 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 40 steps. Minimization converged after 43 steps. Minimization converged after 102 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 50 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 76 steps. Minimization converged after 42 steps. Minimization converged after 74 steps. Minimization converged after 36 steps. Minimization converged after 19 steps. Minimization converged after 28 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 75 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 36 steps. Minimization converged after 56 steps. Minimization converged after 100 steps. Minimization converged after 65 steps. Minimization converged after 48 steps. Minimization converged after 92 steps. Minimization converged after 19 steps. Minimization converged after 60 steps. Minimization converged after 65 steps. Minimization converged after 55 steps. Minimization converged after 35 steps. Minimization converged after 20 steps. Minimization converged after 64 steps. Minimization converged after 56 steps. Minimization converged after 23 steps. Minimization converged after 54 steps. Minimization converged after 170 steps. Minimization converged after 39 steps. Minimization converged after 129 steps. Minimization converged after 21 steps. Minimization converged after 57 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 77 steps. Minimization converged after 43 steps. Minimization converged after 98 steps. Minimization converged after 20 steps. Minimization converged after 64 steps. Minimization converged after 83 steps. Minimization converged after 89 steps. Minimization converged after 93 steps. Minimization converged after 55 steps. Minimization converged after 41 steps. Minimization converged after 49 steps. Minimization converged after 21 steps. Minimization converged after 89 steps. Minimization converged after 95 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 38 steps. Minimization converged after 20 steps. Minimization converged after 55 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 44 steps. Minimization converged after 20 steps. Minimization converged after 84 steps. Minimization converged after 127 steps. Minimization converged after 41 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 46 steps. Minimization converged after 23 steps. Minimization converged after 103 steps. Minimization converged after 19 steps. Minimization converged after 64 steps. Minimization converged after 39 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 130 steps. Minimization converged after 34 steps. Minimization converged after 96 steps. Minimization converged after 20 steps. Minimization converged after 57 steps. Minimization converged after 41 steps. Minimization converged after 64 steps. Minimization converged after 59 steps. Minimization converged after 50 steps. Minimization converged after 20 steps. Minimization converged after 38 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 45 steps. Minimization converged after 46 steps. Minimization converged after 21 steps. Minimization converged after 71 steps. Minimization converged after 20 steps. Minimization converged after 77 steps. Minimization converged after 45 steps. Minimization converged after 61 steps. Minimization converged after 21 steps. Minimization converged after 34 steps. Minimization converged after 65 steps. Minimization converged after 33 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 48 steps. Minimization converged after 41 steps. Minimization converged after 36 steps. Minimization converged after 52 steps. Minimization converged after 56 steps. Minimization converged after 59 steps. Minimization converged after 51 steps. Minimization converged after 116 steps. Minimization converged after 81 steps. Minimization converged after 30 steps. Minimization converged after 43 steps. Minimization converged after 60 steps. Minimization converged after 39 steps. Minimization converged after 50 steps. Minimization converged after 54 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 68 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]: [[74.07972 34.06354 34.68023 0.00001 4.59256 -0. ] [34.06354 61.73191 40.38156 0. -0.32965 0.00012] [34.68023 40.38156 65.8556 0.00002 -7.79968 0.00001] [ 0.00001 0. 0.00002 23.19084 -0.00007 -1.71256] [ 4.59256 -0.32965 -7.79968 -0.00007 13.03404 -0. ] [-0. 0.00012 0.00001 -1.71256 -0. 14.46748]] 95%% Error estimate [ASE units]: [[0.00159 0.00007 0.00021 0.00029 0.00013 0.00006] [0.00007 0.00046 0.00018 0.00002 0.00009 0.00014] [0.00021 0.00018 0.00027 0.00013 0.00014 0.00014] [0.00029 0.00002 0.00013 0.00007 0.00008 0.0001 ] [0.00013 0.00009 0.00014 0.00008 0.00001 0.00004] [0.00006 0.00014 0.00014 0.0001 0.00004 0.00007]] Maximum deviation from material symmetry [ASE units]: 0.000122 R E S U L T S Elastic constants [GPa]: [[11868.87901 5457.58119 5556.38564 0.0008 735.80877 -0.00019] [ 5457.58119 9890.54236 6469.83906 0.00065 -52.8163 0.01953] [ 5556.38564 6469.83906 10551.23029 0.00397 -1249.64599 0.00138] [ 0.0008 0.00065 0.00397 3715.58237 -0.01091 -274.3817 ] [ 735.80877 -52.8163 -1249.64599 -0.01091 2088.28385 -0.00071] [ -0.00019 0.01953 0.00138 -274.3817 -0.00071 2317.94572]] 95 %% Error estimate [GPa]: [[0.25502 0.01201 0.03441 0.04569 0.02082 0.00994] [0.01201 0.07392 0.02856 0.00252 0.01507 0.02219] [0.03441 0.02856 0.04363 0.02102 0.02261 0.02249] [0.04569 0.00252 0.02102 0.01139 0.01242 0.01522] [0.02082 0.01507 0.02261 0.01242 0.00207 0.00712] [0.00994 0.02219 0.02249 0.01522 0.00712 0.01198]] Maximum deviation from material symmetry [GPa] = 0.01953 Bulk modulus [GPa] = 7441.00131 Unique elastic constants for space group 11 [GPa] ['c11', 'c12', 'c13', 'c15', 'c22', 'c23', 'c25', 'c33', 'c35', 'c44', 'c46', 'c55', 'c66'] [11868.879008671089, 5457.581191034201, 5556.385639996896, 735.808773054957, 9890.542358017536, 6469.839056083771, -52.81630350642565, 10551.23028604388, -1249.6459929870452, 3715.5823737747573, -274.3816983165968, 2088.28385347542, 2317.9457221500506] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.91049 Isotropic bulk modulus [GPa] = 7467.20389 Isotropic shear modulus [GPa] = 2420.43550