Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['O', 'Ti'] Prototype label? A17B9_aP52_2_17i_ac8i 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': 5.2974e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'], 'parameter-values.source-value': [1.1474686, 2.737777, 79.974, 101.4772, 100.867, 0.77805487, 0.16669864, 0.40472343, 0.75473339, 0.84131422, 0.32177302, 0.83660246, 0.99039873, 0.37969628, 0.97351809, 0.97914086, 0.31667633, 0.63362935, 0.97205472, 0.050437406, 0.724785, 0.18709281, 0.043389922, 0.58769484, 0.2984434, 0.97305885, 0.33757624, 0.2366277, 0.95428976, 0.20358829, 0.43562052, 0.40300468, 0.96451273, 0.060176386, 0.45777105, 0.38106797, 0.51733619, 0.47467064, 0.016768673, 0.26371268, 0.4092546, 0.52830398, 0.8810821, 0.97464649, 0.085062149, 0.085308815, 0.38665141, 0.90351147, 0.18352354, 0.33007656, 0.15320747, 0.28532033, 0.34141604, 0.382436, 0.90495058, 0.032818218, 0.50208811, 0.37708649, 0.10944235, 0.51720707, 0.79854366, 0.17848931, 0.97192651, 0.17060305, 0.18074319, 0.025711052, 0.60409996, 0.2565326, 0.41383031, 0.040901545, 0.31377117, 0.58758452, 0.48500928, 0.3604964, 0.076956405, 0.7228372, 0.44673642, 0.36977556, 0.16773278, 0.50607787], 'meta.uuid': 'TE_130215975087_002-and-MO_959249795837_003-1710528239-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.77805487 0.16669864 0.40472343] [0.75473339 0.84131422 0.32177302] [0.83660246 0.99039873 0.37969628] [0.97351809 0.97914086 0.31667633] [0.63362935 0.97205472 0.05043741] [0.724785 0.18709281 0.04338992] [0.58769484 0.2984434 0.97305885] [0.33757624 0.2366277 0.95428976] [0.20358829 0.43562052 0.40300468] [0.96451273 0.06017639 0.45777105] [0.38106797 0.51733619 0.47467064] [0.01676867 0.26371268 0.4092546 ] [0.52830398 0.8810821 0.97464649] [0.08506215 0.08530881 0.38665141] [0.90351147 0.18352354 0.33007656] [0.15320747 0.28532033 0.34141604] [0.382436 0.90495058 0.03281822] [0. 0. 0. ] [0. 0.5 0. ] [0.50208811 0.37708649 0.10944235] [0.51720707 0.79854366 0.17848931] [0.97192651 0.17060305 0.18074319] [0.02571105 0.60409996 0.2565326 ] [0.41383031 0.04090154 0.31377117] [0.58758452 0.48500928 0.3604964 ] [0.07695641 0.7228372 0.44673642] [0.36977556 0.16773278 0.50607787]] spacegroup = 2 cell = [[5.2974, 0, 0], [-1.1459975099778, 5.9695952682845, 0], [-2.8857974291491, 2.0170294595601, 14.069245714223]] ========================================= 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 26 steps. Minimization converged after 62 steps. Minimization converged after 79 steps. Minimization converged after 56 steps. Minimization converged after 86 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 61 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 51 steps. Minimization converged after 48 steps. Minimization converged after 44 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 57 steps. Minimization converged after 48 steps. Minimization converged after 55 steps. Minimization converged after 51 steps. Minimization converged after 45 steps. Minimization converged after 55 steps. Minimization converged after 49 steps. Minimization converged after 46 steps. Minimization converged after 78 steps. Minimization converged after 42 steps. Minimization converged after 48 steps. Minimization converged after 65 steps. Minimization converged after 51 steps. Minimization converged after 61 steps. Minimization converged after 48 steps. Minimization converged after 46 steps. Minimization converged after 108 steps. Minimization converged after 47 steps. Minimization converged after 70 steps. Minimization converged after 47 steps. Minimization converged after 49 steps. Minimization converged after 59 steps. Minimization converged after 51 steps. Minimization converged after 59 steps. Minimization converged after 45 steps. Minimization converged after 49 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 53 steps. Minimization converged after 98 steps. Minimization converged after 52 steps. Minimization converged after 63 steps. Minimization converged after 41 steps. Minimization converged after 49 steps. Minimization converged after 55 steps. Minimization converged after 101 steps. Minimization converged after 81 steps. Minimization converged after 53 steps. Minimization converged after 42 steps. Minimization converged after 56 steps. Minimization converged after 54 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 51 steps. Minimization converged after 56 steps. Minimization converged after 63 steps. Minimization converged after 72 steps. Minimization converged after 64 steps. Minimization converged after 66 steps. Minimization converged after 73 steps. Minimization converged after 55 steps. Minimization converged after 49 steps. Minimization converged after 51 steps. Minimization converged after 70 steps. Minimization converged after 64 steps. Minimization converged after 70 steps. Minimization converged after 48 steps. Minimization converged after 166 steps. Minimization converged after 46 steps. Minimization converged after 60 steps. Minimization converged after 81 steps. Minimization converged after 71 steps. Minimization converged after 66 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 45 steps. Minimization converged after 43 steps. Minimization converged after 51 steps. Minimization converged after 91 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 62 steps. Minimization converged after 48 steps. Minimization converged after 42 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 42 steps. Minimization converged after 65 steps. Minimization converged after 39 steps. Minimization converged after 43 steps. Minimization converged after 72 steps. Minimization converged after 49 steps. Minimization converged after 58 steps. Minimization converged after 65 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 47 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 62 steps. Minimization converged after 48 steps. Minimization converged after 72 steps. Minimization converged after 49 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 46 steps. Minimization converged after 55 steps. Minimization converged after 62 steps. Minimization converged after 70 steps. Minimization converged after 58 steps. Minimization converged after 94 steps. Minimization converged after 71 steps. Minimization converged after 50 steps. Minimization converged after 44 steps. Minimization converged after 73 steps. Minimization converged after 43 steps. Minimization converged after 44 steps. Minimization converged after 85 steps. Minimization converged after 43 steps. Minimization converged after 46 steps. Minimization converged after 58 steps. Minimization converged after 54 steps. Minimization converged after 46 steps. Minimization converged after 55 steps. Minimization converged after 44 steps. Minimization converged after 47 steps. Minimization converged after 49 steps. Minimization converged after 87 steps. Minimization converged after 55 steps. Minimization converged after 61 steps. Minimization converged after 48 steps. Minimization converged after 59 steps. Minimization converged after 84 steps. Minimization converged after 63 steps. Minimization converged after 49 steps. Minimization converged after 75 steps. Minimization converged after 56 steps. Minimization converged after 53 steps. Minimization converged after 42 steps. Minimization converged after 58 steps. Minimization converged after 52 steps. Minimization converged after 45 steps. Minimization converged after 47 steps. Minimization converged after 45 steps. Minimization converged after 50 steps. Minimization converged after 77 steps. Minimization converged after 39 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 99 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 75 steps. Minimization converged after 41 steps. Minimization converged after 63 steps. Minimization converged after 46 steps. Minimization converged after 50 steps. Minimization converged after 46 steps. Minimization converged after 39 steps. Minimization converged after 42 steps. Minimization converged after 40 steps. Minimization converged after 43 steps. Minimization converged after 42 steps. Minimization converged after 73 steps. Minimization converged after 61 steps. Minimization converged after 39 steps. Minimization converged after 44 steps. Minimization converged after 48 steps. Minimization converged after 44 steps. Minimization converged after 45 steps. Minimization converged after 48 steps. Minimization converged after 77 steps. Minimization converged after 73 steps. Minimization converged after 42 steps. Minimization converged after 69 steps. Minimization converged after 54 steps. Minimization converged after 42 steps. Minimization converged after 43 steps. Minimization converged after 44 steps. Minimization converged after 46 steps. Minimization converged after 65 steps. Minimization converged after 49 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 44 steps. Minimization converged after 48 steps. Minimization converged after 67 steps. Minimization converged after 49 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 66 steps. Minimization converged after 57 steps. Minimization converged after 71 steps. Minimization converged after 61 steps. Minimization converged after 56 steps. Minimization converged after 51 steps. Minimization converged after 71 steps. Minimization converged after 54 steps. Minimization converged after 75 steps. Minimization converged after 57 steps. Minimization converged after 48 steps. Minimization converged after 57 steps. Minimization converged after 103 steps. Minimization converged after 52 steps. Minimization converged after 59 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 42 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 45 steps. Minimization converged after 58 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 45 steps. Minimization converged after 42 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 58 steps. Minimization converged after 43 steps. Minimization converged after 94 steps. Minimization converged after 40 steps. Minimization converged after 42 steps. Minimization converged after 36 steps. Minimization converged after 40 steps. Minimization converged after 42 steps. Minimization converged after 39 steps. Minimization converged after 43 steps. Minimization converged after 37 steps. Minimization converged after 66 steps. Minimization converged after 35 steps. Minimization converged after 42 steps. Minimization converged after 39 steps. Minimization converged after 86 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 81 steps. Minimization converged after 50 steps. Minimization converged after 43 steps. Minimization converged after 42 steps. Minimization converged after 87 steps. Minimization converged after 43 steps. Minimization converged after 65 steps. Minimization converged after 46 steps. Minimization converged after 42 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 73 steps. Minimization converged after 43 steps. Minimization converged after 40 steps. Minimization converged after 69 steps. Minimization converged after 70 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 112 steps. Minimization converged after 35 steps. Minimization converged after 69 steps. Minimization converged after 40 steps. Minimization converged after 36 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 47 steps. Minimization converged after 45 steps. Minimization converged after 86 steps. Minimization converged after 38 steps. Minimization converged after 41 steps. Minimization converged after 51 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 39 steps. Minimization converged after 42 steps. Minimization converged after 62 steps. Minimization converged after 61 steps. Minimization converged after 70 steps. Minimization converged after 43 steps. Minimization converged after 42 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 42 steps. Minimization converged after 79 steps. Minimization converged after 62 steps. Minimization converged after 39 steps. Minimization converged after 62 steps. Minimization converged after 41 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 48 steps. Minimization converged after 144 steps. Minimization converged after 37 steps. Minimization converged after 67 steps. Minimization converged after 51 steps. Minimization converged after 59 steps. Minimization converged after 36 steps. Minimization converged after 42 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 76 steps. Minimization converged after 47 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 52 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 73 steps. Minimization converged after 40 steps. Minimization converged after 38 steps. Minimization converged after 72 steps. Minimization converged after 79 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 64 steps. Minimization converged after 37 steps. Minimization converged after 67 steps. Minimization converged after 42 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 65 steps. Minimization converged after 31 steps. Minimization converged after 41 steps. Minimization converged after 36 steps. Minimization converged after 68 steps. Minimization converged after 42 steps. Minimization converged after 53 steps. Minimization converged after 61 steps. Minimization converged after 46 steps. Minimization converged after 73 steps. Minimization converged after 42 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 35 steps. Minimization converged after 42 steps. Minimization converged after 55 steps. Minimization converged after 47 steps. Minimization converged after 35 steps. Minimization converged after 55 steps. Minimization converged after 45 steps. Minimization converged after 33 steps. Minimization converged after 57 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 64 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 48 steps. Minimization converged after 63 steps. Minimization converged after 74 steps. Minimization converged after 39 steps. Minimization converged after 32 steps. Minimization converged after 43 steps. Minimization converged after 38 steps. Minimization converged after 64 steps. Minimization converged after 50 steps. Minimization converged after 35 steps. Minimization converged after 81 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 70 steps. Minimization converged after 81 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 62 steps. Minimization converged after 67 steps. Minimization converged after 36 steps. Minimization converged after 40 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 43 steps. Minimization converged after 40 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 73 steps. Minimization converged after 34 steps. Minimization converged after 50 steps. Minimization converged after 31 steps. Minimization converged after 36 steps. Minimization converged after 71 steps. Minimization converged after 32 steps. Minimization converged after 38 steps. Minimization converged after 102 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 60 steps. Minimization converged after 41 steps. Minimization converged after 33 steps. Minimization converged after 38 steps. Minimization converged after 41 steps. Minimization converged after 35 steps. Minimization converged after 57 steps. Minimization converged after 33 steps. Minimization converged after 63 steps. Minimization converged after 69 steps. Minimization converged after 46 steps. Minimization converged after 37 steps. Minimization converged after 42 steps. Minimization converged after 39 steps. Minimization converged after 52 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 55 steps. Minimization converged after 38 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 41 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 94 steps. Minimization converged after 72 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 63 steps. Minimization converged after 80 steps. Minimization converged after 56 steps. Minimization converged after 32 steps. Minimization converged after 37 steps. Minimization converged after 42 steps. Minimization converged after 32 steps. Minimization converged after 41 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 38 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 50 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 61 steps. Minimization converged after 35 steps. Minimization converged after 62 steps. Minimization converged after 39 steps. Minimization converged after 47 steps. Minimization converged after 55 steps. Minimization converged after 88 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 36 steps. Minimization converged after 69 steps. Minimization converged after 35 steps. Minimization converged after 97 steps. Minimization converged after 73 steps. Minimization converged after 55 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 57 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 65 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 59 steps. Minimization converged after 79 steps. Minimization converged after 31 steps. Minimization converged after 67 steps. Minimization converged after 78 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 40 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 56 steps. Minimization converged after 27 steps. Minimization converged after 37 steps. Minimization converged after 31 steps. Minimization converged after 88 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 63 steps. Minimization converged after 31 steps. Minimization converged after 55 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 63 steps. Minimization converged after 29 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 50 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 61 steps. Minimization converged after 107 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 60 steps. Minimization converged after 55 steps. Minimization converged after 88 steps. Minimization converged after 67 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 41 steps. Minimization converged after 51 steps. Minimization converged after 36 steps. Minimization converged after 60 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 46 steps. Minimization converged after 37 steps. Minimization converged after 55 steps. Minimization converged after 27 steps. Minimization converged after 72 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 87 steps. Minimization converged after 28 steps. Minimization converged after 72 steps. Minimization converged after 63 steps. Minimization converged after 30 steps. Minimization converged after 75 steps. Minimization converged after 48 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 63 steps. Minimization converged after 56 steps. Minimization converged after 30 steps. Minimization converged after 68 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 38 steps. Minimization converged after 59 steps. Minimization converged after 25 steps. Minimization converged after 79 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 59 steps. Minimization converged after 56 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 60 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 92 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 52 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 47 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 98 steps. Minimization converged after 65 steps. Minimization converged after 61 steps. Minimization converged after 59 steps. Minimization converged after 26 steps. Minimization converged after 64 steps. Minimization converged after 30 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 47 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 60 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 67 steps. Minimization converged after 27 steps. Minimization converged after 64 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 66 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 68 steps. Minimization converged after 46 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 67 steps. Minimization converged after 54 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 49 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 72 steps. Minimization converged after 30 steps. Minimization converged after 118 steps. Minimization converged after 54 steps. Minimization converged after 30 steps. Minimization converged after 61 steps. Minimization converged after 74 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 58 steps. Minimization converged after 50 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 34 steps. Minimization converged after 64 steps. Minimization converged after 49 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 55 steps. Minimization converged after 55 steps. Minimization converged after 71 steps. Minimization converged after 27 steps. Minimization converged after 35 steps. Minimization converged after 23 steps. Minimization converged after 52 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 49 steps. Minimization converged after 28 steps. Minimization converged after 56 steps. Minimization converged after 40 steps. Minimization converged after 26 steps. Minimization converged after 75 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 45 steps. Minimization converged after 27 steps. Minimization converged after 57 steps. Minimization converged after 26 steps. Minimization converged after 52 steps. Minimization converged after 25 steps. Minimization converged after 44 steps. Minimization converged after 40 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 49 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 106 steps. Minimization converged after 27 steps. Minimization converged after 52 steps. Minimization converged after 26 steps. Minimization converged after 53 steps. Minimization converged after 90 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 34 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 48 steps. Minimization converged after 25 steps. Minimization converged after 47 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 30 steps. Minimization converged after 54 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 50 steps. Minimization converged after 86 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 69 steps. Minimization converged after 48 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 42 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 85 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 91 steps. Minimization converged after 26 steps. Minimization converged after 60 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 74 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 90 steps. Minimization converged after 41 steps. Minimization converged after 61 steps. Minimization converged after 47 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 64 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 38 steps. Minimization converged after 43 steps. Minimization converged after 25 steps. Minimization converged after 58 steps. Minimization converged after 43 steps. Minimization converged after 55 steps. Minimization converged after 36 steps. Minimization converged after 26 steps. Minimization converged after 61 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 80 steps. Minimization converged after 48 steps. Minimization converged after 26 steps. Minimization converged after 61 steps. Minimization converged after 24 steps. Minimization converged after 69 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 96 steps. Minimization converged after 26 steps. Minimization converged after 48 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 65 steps. Minimization converged after 25 steps. Minimization converged after 107 steps. Minimization converged after 33 steps. Minimization converged after 47 steps. Minimization converged after 31 steps. Minimization converged after 26 steps. Minimization converged after 50 steps. Minimization converged after 82 steps. Minimization converged after 68 steps. Minimization converged after 26 steps. Minimization converged after 61 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 73 steps. Minimization converged after 26 steps. Minimization converged after 98 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 43 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 69 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 73 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 60 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 39 steps. Minimization converged after 96 steps. Minimization converged after 53 steps. Minimization converged after 49 steps. Minimization converged after 36 steps. Minimization converged after 91 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 43 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 44 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 49 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 37 steps. Minimization converged after 45 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 46 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 26 steps. Minimization converged after 75 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 69 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 62 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 38 steps. Minimization converged after 27 steps. Minimization converged after 47 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 48 steps. Minimization converged after 25 steps. Minimization converged after 60 steps. Minimization converged after 25 steps. Minimization converged after 91 steps. Minimization converged after 44 steps. Minimization converged after 25 steps. Minimization converged after 67 steps. Minimization converged after 93 steps. Minimization converged after 25 steps. Minimization converged after 37 steps. Minimization converged after 85 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 40 steps. Minimization converged after 38 steps. Minimization converged after 61 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 59 steps. Minimization converged after 27 steps. Minimization converged after 60 steps. Minimization converged after 25 steps. Minimization converged after 57 steps. Minimization converged after 25 steps. Minimization converged after 81 steps. Minimization converged after 26 steps. Minimization converged after 53 steps. Minimization converged after 25 steps. Minimization converged after 43 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 75 steps. Minimization converged after 26 steps. Minimization converged after 66 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 29 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]: [[16.63315 7.22942 4.87879 -1.95172 0.21915 1.06204] [ 7.22942 14.53707 6.65048 1.49271 -1.18659 1.11006] [ 4.87879 6.65048 13.23736 -1.07339 0.7448 0.16575] [-1.95172 1.49271 -1.07339 2.90538 -1.60428 0.04365] [ 0.21915 -1.18659 0.7448 -1.60428 3.42268 -0.62806] [ 1.06204 1.11006 0.16575 0.04365 -0.62806 4.24073]] 95%% Error estimate [ASE units]: [[0.01922 0.00786 0.00501 0.00824 0.01201 0.01429] [0.00786 0.00085 0.00045 0.00056 0.00047 0.0037 ] [0.00501 0.00045 0.0002 0.00019 0.00017 0.01129] [0.00824 0.00056 0.00019 0.00022 0.00015 0.00138] [0.01201 0.00047 0.00017 0.00015 0.00117 0.0048 ] [0.01429 0.0037 0.01129 0.00138 0.0048 0.01195]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[2664.92487 1158.28103 781.66783 -312.70062 35.11151 170.15755] [1158.28103 2329.09583 1065.5236 239.15783 -190.11289 177.85145] [ 781.66783 1065.5236 2120.85958 -171.97566 119.3305 26.55659] [-312.70062 239.15783 -171.97566 465.49342 -257.03431 6.99307] [ 35.11151 -190.11289 119.3305 -257.03431 548.37346 -100.62592] [ 170.15755 177.85145 26.55659 6.99307 -100.62592 679.43936]] 95 %% Error estimate [GPa]: [[3.07964 1.25957 0.8034 1.32085 1.92434 2.28913] [1.25957 0.13612 0.07214 0.08979 0.07593 0.59279] [0.8034 0.07214 0.03148 0.03036 0.02723 1.80861] [1.32085 0.08979 0.03036 0.03493 0.02388 0.22175] [1.92434 0.07593 0.02723 0.02388 0.18755 0.76905] [2.28913 0.59279 1.80861 0.22175 0.76905 1.91415]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 1387.38371 Unique elastic constants for space group 2 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [2664.9248710983434, 1158.281026118575, 781.6678283087588, -312.7006184039986, 35.111511197719345, 170.15755357007032, 2329.0958322259407, 1065.5236043054745, 239.15782573086628, -190.1128925624931, 177.8514472132409, 2120.8595840072608, -171.97565701350743, 119.33050053500956, 26.556590231430903, 465.4934162378616, -257.03431416609135, 6.993067099479332, 548.3734612692696, -100.6259163425436, 679.4393557687682] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.42555 Isotropic bulk modulus [GPa] = 1440.12089 Isotropic shear modulus [GPa] = 516.12328