Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['H', 'O'] 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': 1.18614e-09, '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': [0.68890687, 0.10672433, 87.4046, 89.4802, 83.1112, 0.64905291, 0.59544837, 0.0044854144, 0.46467641, 0.90903319, 0.8546277, 0.63513252, 0.66091919, 0.21524172, 0.5387261, 0.65241147, 0.41365504, 0.40658002, 0.83969412, 0.89926054, 0.41743836, 0.81180164, 0.35520621, 0.38802913, 0.046595129, 0.82116095, 0.4411096, 0.8611189, 0.62154331, 0.57428758, 0.59344935, 0.35743519, 0.55729137, 0.61647375, 0.81319366, 0.36618477, 0.80705166, 0.92346318, 0.61697074, 0.71912546, 0.4501798, 0.59026703, 0.65593754, 0.47262955, 0.41055159, 0.91425401, 0.84727669, 0.31551321, 0.81914738, 0.91091012, 0.65834982, 0.53789065, 0.35241827, 0.62554787, 0.59820277, 0.45080769, 0.60040249, 0.62596374, 0.018721474, 0.41365272, 0.76620094, 0.96137047, 0.45533935, 0.80748856, 0.96129462, 0.51138156, 0.64518794, 0.98474371, 0.632488, 0.65800633, 0.72671112, 0.37475367, 0.97510857, 0.8484527, 0.4379157, 0.87145509, 0.16133816, 0.35801177, 0.73033863, 0.45109132, 0.5053173, 0.55503447, 0.48051084, 0.32816915, 0.045214695, 0.32799542, 0.35496886, 0.89174523, 0.3840722, 0.56016782, 0.73115148, 0.93916643, 0.51421328, 0.85500406, 0.37164002, 0.70535548, 0.61786195, 0.50227865, 0.43605449, 0.98606294, 0.33355281, 0.41701561, 0.61488849, 0.98632795, 0.46886055, 0.71945844, 0.47511244, 0.60246845, 0.51281421, 0.88834437, 0.66735473, 0.75315966, 0.93458017], 'meta.uuid': 'TE_039698254090_002-and-MO_959249795837_003-1711747757-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.64905291 0.59544837 0.00448541] [0.46467641 0.90903319 0.8546277 ] [0.63513252 0.66091919 0.21524172] [0.5387261 0.65241147 0.41365504] [0.40658002 0.83969412 0.89926054] [0.41743836 0.81180164 0.35520621] [0.38802913 0.04659513 0.82116095] [0.4411096 0.8611189 0.62154331] [0.57428758 0.59344935 0.35743519] [0.55729137 0.61647375 0.81319366] [0.36618477 0.80705166 0.92346318] [0.61697074 0.71912546 0.4501798 ] [0.59026703 0.65593754 0.47262955] [0.41055159 0.91425401 0.84727669] [0.31551321 0.81914738 0.91091012] [0.65834982 0.53789065 0.35241827] [0.62554787 0.59820277 0.45080769] [0.60040249 0.62596374 0.01872147] [0.41365272 0.76620094 0.96137047] [0.45533935 0.80748856 0.96129462] [0.51138156 0.64518794 0.98474371] [0.632488 0.65800633 0.72671112] [0.37475367 0.97510857 0.8484527 ] [0.4379157 0.87145509 0.16133816] [0.35801177 0.73033863 0.45109132] [0.5053173 0.55503447 0.48051084] [0.32816915 0.04521469 0.32799542] [0.35496886 0.89174523 0.3840722 ] [0.56016782 0.73115148 0.93916643] [0.51421328 0.85500406 0.37164002] [0.70535548 0.61786195 0.50227865] [0.43605449 0.98606294 0.33355281] [0.41701561 0.61488849 0.98632795] [0.46886055 0.71945844 0.47511244] [0.60246845 0.51281421 0.88834437] [0.66735473 0.75315966 0.93458017]] spacegroup = 1 cell = [[11.8614, 0, 0], [0.98010039520221, 8.1124090857972, 0], [0.011484367597206, 0.056352833204965, 1.264592929559]] ========================================= 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 70 steps. Minimization converged after 80 steps. Minimization converged after 69 steps. Minimization converged after 58 steps. Minimization converged after 63 steps. Minimization converged after 78 steps. Minimization converged after 56 steps. Minimization converged after 57 steps. Minimization converged after 76 steps. Minimization converged after 79 steps. Minimization converged after 99 steps. Minimization converged after 85 steps. Minimization converged after 100 steps. Minimization converged after 93 steps. Minimization converged after 76 steps. Minimization converged after 93 steps. Minimization converged after 83 steps. Minimization converged after 75 steps. Minimization converged after 84 steps. Minimization converged after 64 steps. Minimization converged after 78 steps. Minimization converged after 90 steps. Minimization converged after 73 steps. Minimization converged after 88 steps. Minimization converged after 58 steps. Minimization converged after 58 steps. Minimization converged after 63 steps. Minimization converged after 83 steps. Minimization converged after 85 steps. Minimization converged after 126 steps. Minimization converged after 83 steps. Minimization converged after 64 steps. Minimization converged after 86 steps. Minimization converged after 89 steps. Minimization converged after 85 steps. Minimization converged after 76 steps. Minimization converged after 66 steps. Minimization converged after 97 steps. Minimization converged after 82 steps. Minimization converged after 59 steps. Minimization converged after 79 steps. Minimization converged after 110 steps. Minimization converged after 91 steps. Minimization converged after 89 steps. Minimization converged after 97 steps. Minimization converged after 64 steps. Minimization converged after 94 steps. Minimization converged after 73 steps. Minimization converged after 82 steps. Minimization converged after 99 steps. Minimization converged after 86 steps. Minimization converged after 131 steps. Minimization converged after 77 steps. Minimization converged after 79 steps. Minimization converged after 59 steps. Minimization converged after 96 steps. Minimization converged after 69 steps. Minimization converged after 82 steps. Minimization converged after 100 steps. Minimization converged after 69 steps. Minimization converged after 74 steps. Minimization converged after 90 steps. Minimization converged after 102 steps. Minimization converged after 93 steps. Minimization converged after 80 steps. Minimization converged after 66 steps. Minimization converged after 83 steps. Minimization converged after 63 steps. Minimization converged after 133 steps. Minimization converged after 99 steps. Minimization converged after 64 steps. Minimization converged after 91 steps. Minimization converged after 95 steps. Minimization converged after 86 steps. Minimization converged after 101 steps. Minimization converged after 64 steps. Minimization converged after 67 steps. Minimization converged after 54 steps. Minimization converged after 78 steps. Minimization converged after 57 steps. Minimization converged after 96 steps. Minimization converged after 78 steps. Minimization converged after 82 steps. Minimization converged after 99 steps. Minimization converged after 88 steps. Minimization converged after 93 steps. Minimization converged after 82 steps. Minimization converged after 87 steps. Minimization converged after 84 steps. Minimization converged after 98 steps. Minimization converged after 80 steps. Minimization converged after 76 steps. Minimization converged after 94 steps. Minimization converged after 67 steps. Minimization converged after 75 steps. Minimization converged after 83 steps. Minimization converged after 95 steps. Minimization converged after 64 steps. Minimization converged after 89 steps. Minimization converged after 59 steps. Minimization converged after 56 steps. Minimization converged after 92 steps. Minimization converged after 86 steps. Minimization converged after 89 steps. Minimization converged after 90 steps. Minimization converged after 56 steps. Minimization converged after 81 steps. Minimization converged after 96 steps. Minimization converged after 82 steps. Minimization converged after 82 steps. Minimization converged after 131 steps. Minimization converged after 56 steps. Minimization converged after 68 steps. Minimization converged after 92 steps. Minimization converged after 91 steps. Minimization converged after 82 steps. Minimization converged after 102 steps. Minimization converged after 76 steps. Minimization converged after 94 steps. Minimization converged after 86 steps. Minimization converged after 82 steps. Minimization converged after 84 steps. Minimization converged after 74 steps. Minimization converged after 55 steps. Minimization converged after 83 steps. Minimization converged after 93 steps. Minimization converged after 74 steps. Minimization converged after 85 steps. Minimization converged after 100 steps. Minimization converged after 59 steps. Minimization converged after 93 steps. Minimization converged after 92 steps. Minimization converged after 77 steps. Minimization converged after 57 steps. Minimization converged after 96 steps. Minimization converged after 81 steps. Minimization converged after 57 steps. Minimization converged after 78 steps. Minimization converged after 80 steps. Minimization converged after 87 steps. Minimization converged after 56 steps. Minimization converged after 55 steps. Minimization converged after 57 steps. Minimization converged after 133 steps. Minimization converged after 74 steps. Minimization converged after 55 steps. Minimization converged after 68 steps. Minimization converged after 67 steps. Minimization converged after 54 steps. Minimization converged after 133 steps. Minimization converged after 85 steps. Minimization converged after 82 steps. Minimization converged after 53 steps. Minimization converged after 95 steps. Minimization converged after 82 steps. Minimization converged after 77 steps. Minimization converged after 80 steps. Minimization converged after 78 steps. Minimization converged after 77 steps. Minimization converged after 81 steps. Minimization converged after 90 steps. Minimization converged after 79 steps. Minimization converged after 87 steps. Minimization converged after 75 steps. Minimization converged after 56 steps. Minimization converged after 87 steps. Minimization converged after 99 steps. Minimization converged after 70 steps. Minimization converged after 85 steps. Minimization converged after 64 steps. Minimization converged after 74 steps. Minimization converged after 70 steps. Minimization converged after 81 steps. Minimization converged after 71 steps. Minimization converged after 82 steps. Minimization converged after 66 steps. Minimization converged after 139 steps. Minimization converged after 55 steps. Minimization converged after 62 steps. Minimization converged after 85 steps. Minimization converged after 75 steps. Minimization converged after 76 steps. Minimization converged after 71 steps. Minimization converged after 68 steps. Minimization converged after 85 steps. Minimization converged after 72 steps. Minimization converged after 81 steps. Minimization converged after 57 steps. Minimization converged after 55 steps. Minimization converged after 52 steps. Minimization converged after 98 steps. Minimization converged after 83 steps. Minimization converged after 62 steps. Minimization converged after 54 steps. Minimization converged after 74 steps. Minimization converged after 84 steps. Minimization converged after 93 steps. Minimization converged after 73 steps. Minimization converged after 54 steps. Minimization converged after 92 steps. Minimization converged after 121 steps. Minimization converged after 54 steps. Minimization converged after 89 steps. Minimization converged after 77 steps. Minimization converged after 83 steps. Minimization converged after 57 steps. Minimization converged after 63 steps. Minimization converged after 79 steps. Minimization converged after 66 steps. Minimization converged after 77 steps. Minimization converged after 95 steps. Minimization converged after 81 steps. Minimization converged after 81 steps. Minimization converged after 88 steps. Minimization converged after 73 steps. Minimization converged after 141 steps. Minimization converged after 86 steps. Minimization converged after 78 steps. Minimization converged after 79 steps. Minimization converged after 70 steps. Minimization converged after 79 steps. Minimization converged after 71 steps. Minimization converged after 95 steps. Minimization converged after 74 steps. Minimization converged after 82 steps. Minimization converged after 86 steps. Minimization converged after 80 steps. Minimization converged after 78 steps. Minimization converged after 100 steps. Minimization converged after 77 steps. Minimization converged after 83 steps. Minimization converged after 89 steps. Minimization converged after 79 steps. Minimization converged after 94 steps. Minimization converged after 69 steps. Minimization converged after 79 steps. Minimization converged after 79 steps. Minimization converged after 79 steps. Minimization converged after 81 steps. Minimization converged after 95 steps. Minimization converged after 94 steps. Minimization converged after 75 steps. Minimization converged after 78 steps. Minimization converged after 95 steps. Minimization converged after 64 steps. Minimization converged after 56 steps. Minimization converged after 54 steps. Minimization converged after 85 steps. Minimization converged after 50 steps. Minimization converged after 77 steps. Minimization converged after 79 steps. Minimization converged after 53 steps. Minimization converged after 83 steps. Minimization converged after 51 steps. Minimization converged after 79 steps. Minimization converged after 93 steps. Minimization converged after 86 steps. Minimization converged after 79 steps. Minimization converged after 95 steps. Minimization converged after 85 steps. Minimization converged after 94 steps. Minimization converged after 140 steps. Minimization converged after 50 steps. Minimization converged after 89 steps. Minimization converged after 120 steps. Minimization converged after 76 steps. Minimization converged after 84 steps. Minimization converged after 85 steps. Minimization converged after 80 steps. Minimization converged after 83 steps. Minimization converged after 75 steps. Minimization converged after 151 steps. Minimization converged after 80 steps. Minimization converged after 53 steps. Minimization converged after 112 steps. Minimization converged after 98 steps. Minimization converged after 54 steps. Minimization converged after 92 steps. Minimization converged after 77 steps. Minimization converged after 96 steps. Minimization converged after 74 steps. Minimization converged after 72 steps. Minimization converged after 75 steps. Minimization converged after 88 steps. Minimization converged after 60 steps. Minimization converged after 80 steps. Minimization converged after 54 steps. Minimization converged after 88 steps. Minimization converged after 73 steps. Minimization converged after 54 steps. Minimization converged after 67 steps. Minimization converged after 75 steps. Minimization converged after 72 steps. Minimization converged after 77 steps. Minimization converged after 49 steps. Minimization converged after 94 steps. Minimization converged after 78 steps. Minimization converged after 98 steps. Minimization converged after 47 steps. Minimization converged after 92 steps. Minimization converged after 62 steps. Minimization converged after 127 steps. Minimization converged after 67 steps. Minimization converged after 67 steps. Minimization converged after 63 steps. Minimization converged after 67 steps. Minimization converged after 53 steps. Minimization converged after 81 steps. Minimization converged after 87 steps. Minimization converged after 79 steps. Minimization converged after 47 steps. Minimization converged after 80 steps. Minimization converged after 78 steps. Minimization converged after 80 steps. Minimization converged after 58 steps. Minimization converged after 81 steps. Minimization converged after 67 steps. Minimization converged after 90 steps. Minimization converged after 85 steps. Minimization converged after 86 steps. Minimization converged after 84 steps. Minimization converged after 80 steps. Minimization converged after 87 steps. Minimization converged after 87 steps. Minimization converged after 73 steps. Minimization converged after 77 steps. Minimization converged after 72 steps. Minimization converged after 68 steps. Minimization converged after 84 steps. Minimization converged after 64 steps. Minimization converged after 69 steps. Minimization converged after 101 steps. Minimization converged after 71 steps. Minimization converged after 87 steps. Minimization converged after 66 steps. Minimization converged after 96 steps. Minimization converged after 50 steps. Minimization converged after 65 steps. Minimization converged after 126 steps. Minimization converged after 83 steps. Minimization converged after 79 steps. Minimization converged after 49 steps. Minimization converged after 78 steps. Minimization converged after 76 steps. Minimization converged after 85 steps. Minimization converged after 61 steps. Minimization converged after 136 steps. Minimization converged after 77 steps. Minimization converged after 77 steps. Minimization converged after 79 steps. Minimization converged after 89 steps. Minimization converged after 86 steps. Minimization converged after 78 steps. Minimization converged after 93 steps. Minimization converged after 81 steps. Minimization converged after 53 steps. Minimization converged after 78 steps. Minimization converged after 79 steps. Minimization converged after 85 steps. Minimization converged after 78 steps. Minimization converged after 86 steps. Minimization converged after 75 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 83 steps. Minimization converged after 93 steps. Minimization converged after 53 steps. Minimization converged after 79 steps. Minimization converged after 67 steps. Minimization converged after 77 steps. Minimization converged after 61 steps. Minimization converged after 54 steps. Minimization converged after 75 steps. Minimization converged after 74 steps. Minimization converged after 88 steps. Minimization converged after 53 steps. Minimization converged after 89 steps. Minimization converged after 83 steps. Minimization converged after 86 steps. Minimization converged after 75 steps. Minimization converged after 95 steps. Minimization converged after 83 steps. Minimization converged after 53 steps. Minimization converged after 79 steps. Minimization converged after 70 steps. Minimization converged after 76 steps. Minimization converged after 121 steps. Minimization converged after 72 steps. Minimization converged after 90 steps. Minimization converged after 77 steps. Minimization converged after 75 steps. Minimization converged after 98 steps. Minimization converged after 85 steps. Minimization converged after 97 steps. Minimization converged after 62 steps. Minimization converged after 79 steps. Minimization converged after 74 steps. Minimization converged after 69 steps. Minimization converged after 68 steps. Minimization converged after 95 steps. Minimization converged after 76 steps. Minimization converged after 90 steps. Minimization converged after 43 steps. Minimization converged after 79 steps. Minimization converged after 79 steps. Minimization converged after 81 steps. Minimization converged after 75 steps. Minimization converged after 93 steps. Minimization converged after 86 steps. Minimization converged after 63 steps. Minimization converged after 82 steps. Minimization converged after 72 steps. Minimization converged after 59 steps. Minimization converged after 70 steps. Minimization converged after 88 steps. Minimization converged after 77 steps. Minimization converged after 85 steps. Minimization converged after 81 steps. Minimization converged after 103 steps. Minimization converged after 64 steps. Minimization converged after 79 steps. Minimization converged after 51 steps. Minimization converged after 136 steps. Minimization converged after 53 steps. Minimization converged after 86 steps. Minimization converged after 86 steps. Minimization converged after 101 steps. Minimization converged after 79 steps. Minimization converged after 53 steps. Minimization converged after 101 steps. Minimization converged after 73 steps. Minimization converged after 72 steps. Minimization converged after 82 steps. Minimization converged after 87 steps. Minimization converged after 66 steps. Minimization converged after 74 steps. Minimization converged after 76 steps. Minimization converged after 80 steps. Minimization converged after 93 steps. Minimization converged after 77 steps. Minimization converged after 86 steps. Minimization converged after 89 steps. Minimization converged after 74 steps. Minimization converged after 62 steps. Minimization converged after 69 steps. Minimization converged after 79 steps. Minimization converged after 75 steps. Minimization converged after 53 steps. Minimization converged after 100 steps. Minimization converged after 79 steps. Minimization converged after 100 steps. Minimization converged after 89 steps. Minimization converged after 72 steps. Minimization converged after 70 steps. Minimization converged after 72 steps. Minimization converged after 86 steps. Minimization converged after 75 steps. Minimization converged after 65 steps. Minimization converged after 68 steps. Minimization converged after 81 steps. Minimization converged after 93 steps. Minimization converged after 75 steps. Minimization converged after 61 steps. Minimization converged after 85 steps. Minimization converged after 68 steps. Minimization converged after 78 steps. Minimization converged after 80 steps. Minimization converged after 73 steps. Minimization converged after 71 steps. Minimization converged after 95 steps. Minimization converged after 87 steps. Minimization converged after 46 steps. Minimization converged after 169 steps. Minimization converged after 63 steps. Minimization converged after 96 steps. Minimization converged after 72 steps. Minimization converged after 69 steps. Minimization converged after 75 steps. Minimization converged after 60 steps. Minimization converged after 86 steps. Minimization converged after 73 steps. Minimization converged after 82 steps. Minimization converged after 72 steps. Minimization converged after 84 steps. Minimization converged after 64 steps. Minimization converged after 73 steps. Minimization converged after 78 steps. Minimization converged after 95 steps. Minimization converged after 91 steps. Minimization converged after 86 steps. Minimization converged after 150 steps. Minimization converged after 73 steps. Minimization converged after 121 steps. Minimization converged after 73 steps. Minimization converged after 67 steps. Minimization converged after 61 steps. Minimization converged after 71 steps. Minimization converged after 64 steps. Minimization converged after 136 steps. Minimization converged after 90 steps. Minimization converged after 90 steps. Minimization converged after 79 steps. Minimization converged after 70 steps. Minimization converged after 69 steps. Minimization converged after 77 steps. Minimization converged after 90 steps. Minimization converged after 77 steps. Minimization converged after 85 steps. Minimization converged after 48 steps. Minimization converged after 84 steps. Minimization converged after 88 steps. Minimization converged after 84 steps. Minimization converged after 77 steps. Minimization converged after 70 steps. Minimization converged after 77 steps. Minimization converged after 77 steps. Minimization converged after 99 steps. Minimization converged after 57 steps. Minimization converged after 82 steps. Minimization converged after 91 steps. Minimization converged after 108 steps. Minimization converged after 92 steps. Minimization converged after 98 steps. Minimization converged after 87 steps. Minimization converged after 79 steps. Minimization converged after 90 steps. Minimization converged after 80 steps. Minimization converged after 63 steps. Minimization converged after 85 steps. Minimization converged after 46 steps. Minimization converged after 63 steps. Minimization converged after 80 steps. Minimization converged after 80 steps. Minimization converged after 74 steps. Minimization converged after 87 steps. Minimization converged after 85 steps. Minimization converged after 81 steps. Minimization converged after 74 steps. Minimization converged after 128 steps. Minimization converged after 96 steps. Minimization converged after 88 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 62 steps. Minimization converged after 81 steps. Minimization converged after 67 steps. Minimization converged after 64 steps. Minimization converged after 77 steps. Minimization converged after 71 steps. Minimization converged after 76 steps. Minimization converged after 67 steps. Minimization converged after 61 steps. Minimization converged after 82 steps. Minimization converged after 98 steps. Minimization converged after 72 steps. Minimization converged after 65 steps. Minimization converged after 83 steps. Minimization converged after 83 steps. Minimization converged after 78 steps. Minimization converged after 90 steps. Minimization converged after 86 steps. Minimization converged after 94 steps. Minimization converged after 89 steps. Minimization converged after 141 steps. Minimization converged after 78 steps. Minimization converged after 70 steps. Minimization converged after 79 steps. Minimization converged after 91 steps. Minimization converged after 77 steps. Minimization converged after 92 steps. Minimization converged after 93 steps. Minimization converged after 68 steps. Minimization converged after 53 steps. Minimization converged after 73 steps. Minimization converged after 73 steps. Minimization converged after 73 steps. Minimization converged after 79 steps. Minimization converged after 70 steps. Minimization converged after 74 steps. Minimization converged after 63 steps. Minimization converged after 83 steps. Minimization converged after 67 steps. Minimization converged after 69 steps. Minimization converged after 64 steps. Minimization converged after 47 steps. Minimization converged after 66 steps. Minimization converged after 92 steps. Minimization converged after 134 steps. Minimization converged after 92 steps. Minimization converged after 75 steps. Minimization converged after 77 steps. Minimization converged after 77 steps. Minimization converged after 72 steps. Minimization converged after 63 steps. Minimization converged after 81 steps. Minimization converged after 51 steps. Minimization converged after 99 steps. Minimization converged after 47 steps. Minimization converged after 57 steps. Minimization converged after 88 steps. Minimization converged after 86 steps. Minimization converged after 56 steps. Minimization converged after 78 steps. Minimization converged after 90 steps. Minimization converged after 56 steps. Minimization converged after 68 steps. Minimization converged after 94 steps. Minimization converged after 86 steps. Minimization converged after 49 steps. Minimization converged after 78 steps. Minimization converged after 89 steps. Minimization converged after 88 steps. Minimization converged after 79 steps. Minimization converged after 57 steps. Minimization converged after 46 steps. Minimization converged after 90 steps. Minimization converged after 77 steps. Minimization converged after 81 steps. Minimization converged after 82 steps. Minimization converged after 86 steps. Minimization converged after 70 steps. Minimization converged after 69 steps. Minimization converged after 84 steps. Minimization converged after 64 steps. Minimization converged after 78 steps. Minimization converged after 82 steps. Minimization converged after 76 steps. Minimization converged after 96 steps. Minimization converged after 69 steps. Minimization converged after 64 steps. Minimization converged after 46 steps. Minimization converged after 62 steps. Minimization converged after 95 steps. Minimization converged after 86 steps. Minimization converged after 91 steps. Minimization converged after 88 steps. Minimization converged after 46 steps. Minimization converged after 89 steps. Minimization converged after 78 steps. Minimization converged after 80 steps. Minimization converged after 77 steps. Minimization converged after 111 steps. Minimization converged after 109 steps. Minimization converged after 63 steps. Minimization converged after 72 steps. Minimization converged after 84 steps. Minimization converged after 89 steps. Minimization converged after 64 steps. Minimization converged after 79 steps. Minimization converged after 80 steps. Minimization converged after 67 steps. Minimization converged after 100 steps. Minimization converged after 89 steps. Minimization converged after 78 steps. Minimization converged after 75 steps. Minimization converged after 47 steps. Minimization converged after 64 steps. Minimization converged after 83 steps. Minimization converged after 88 steps. Minimization converged after 139 steps. Minimization converged after 94 steps. Minimization converged after 58 steps. Minimization converged after 82 steps. Minimization converged after 83 steps. Minimization converged after 88 steps. Minimization converged after 73 steps. Minimization converged after 72 steps. Minimization converged after 86 steps. Minimization converged after 45 steps. Minimization converged after 70 steps. Minimization converged after 96 steps. Minimization converged after 73 steps. Minimization converged after 92 steps. Minimization converged after 63 steps. Minimization converged after 88 steps. Minimization converged after 66 steps. Minimization converged after 68 steps. Minimization converged after 95 steps. Minimization converged after 57 steps. Minimization converged after 70 steps. Minimization converged after 80 steps. Minimization converged after 49 steps. Minimization converged after 83 steps. Minimization converged after 78 steps. Minimization converged after 90 steps. Minimization converged after 68 steps. Minimization converged after 67 steps. Minimization converged after 54 steps. Minimization converged after 76 steps. Minimization converged after 100 steps. Minimization converged after 46 steps. Minimization converged after 87 steps. Minimization converged after 78 steps. Minimization converged after 77 steps. Minimization converged after 92 steps. Minimization converged after 77 steps. Minimization converged after 86 steps. Minimization converged after 91 steps. Minimization converged after 48 steps. Minimization converged after 80 steps. Minimization converged after 57 steps. Minimization converged after 61 steps. Minimization converged after 80 steps. Minimization converged after 92 steps. Minimization converged after 72 steps. Minimization converged after 69 steps. Minimization converged after 92 steps. Minimization converged after 78 steps. Minimization converged after 69 steps. Minimization converged after 66 steps. Minimization converged after 67 steps. Minimization converged after 74 steps. Minimization converged after 99 steps. Minimization converged after 90 steps. Minimization converged after 88 steps. Minimization converged after 73 steps. Minimization converged after 70 steps. Minimization converged after 68 steps. Minimization converged after 80 steps. Minimization converged after 72 steps. Minimization converged after 82 steps. Minimization converged after 78 steps. Minimization converged after 62 steps. Minimization converged after 47 steps. Minimization converged after 99 steps. Minimization converged after 63 steps. Minimization converged after 71 steps. Minimization converged after 72 steps. Minimization converged after 89 steps. Minimization converged after 78 steps. Minimization converged after 78 steps. Minimization converged after 79 steps. Minimization converged after 74 steps. Minimization converged after 86 steps. Minimization converged after 51 steps. Minimization converged after 79 steps. Minimization converged after 97 steps. Minimization converged after 82 steps. Minimization converged after 90 steps. Minimization converged after 82 steps. Minimization converged after 92 steps. Minimization converged after 75 steps. Minimization converged after 101 steps. Minimization converged after 77 steps. Minimization converged after 78 steps. Minimization converged after 59 steps. Minimization converged after 80 steps. Minimization converged after 78 steps. Minimization converged after 92 steps. Minimization converged after 66 steps. Minimization converged after 47 steps. Minimization converged after 64 steps. Minimization converged after 75 steps. Minimization converged after 47 steps. Minimization converged after 76 steps. Minimization converged after 84 steps. Minimization converged after 73 steps. Minimization converged after 83 steps. Minimization converged after 76 steps. Minimization converged after 82 steps. Minimization converged after 80 steps. Minimization converged after 90 steps. Minimization converged after 47 steps. Minimization converged after 77 steps. Minimization converged after 60 steps. Minimization converged after 85 steps. Minimization converged after 79 steps. Minimization converged after 117 steps. Minimization converged after 64 steps. Minimization converged after 68 steps. Minimization converged after 79 steps. Minimization converged after 100 steps. Minimization converged after 73 steps. Minimization converged after 71 steps. Minimization converged after 93 steps. Minimization converged after 90 steps. Minimization converged after 64 steps. Minimization converged after 46 steps. Minimization converged after 74 steps. Minimization converged after 93 steps. Minimization converged after 62 steps. Minimization converged after 83 steps. Minimization converged after 74 steps. Minimization converged after 76 steps. Minimization converged after 100 steps. Minimization converged after 88 steps. Minimization converged after 73 steps. Minimization converged after 90 steps. Minimization converged after 69 steps. Minimization converged after 70 steps. Minimization converged after 89 steps. Minimization converged after 76 steps. Minimization converged after 73 steps. Minimization converged after 67 steps. Minimization converged after 88 steps. Minimization converged after 72 steps. Minimization converged after 74 steps. Minimization converged after 78 steps. Minimization converged after 68 steps. Minimization converged after 92 steps. Minimization converged after 79 steps. Minimization converged after 86 steps. Minimization converged after 70 steps. Minimization converged after 76 steps. Minimization converged after 69 steps. Minimization converged after 73 steps. Minimization converged after 47 steps. Minimization converged after 78 steps. Minimization converged after 83 steps. Minimization converged after 83 steps. Minimization converged after 78 steps. Minimization converged after 55 steps. Minimization converged after 57 steps. Minimization converged after 72 steps. Minimization converged after 86 steps. Minimization converged after 83 steps. Minimization converged after 47 steps. Minimization converged after 86 steps. Minimization converged after 124 steps. Minimization converged after 47 steps. Minimization converged after 78 steps. Minimization converged after 80 steps. Minimization converged after 46 steps. Minimization converged after 69 steps. Minimization converged after 95 steps. Minimization converged after 62 steps. Minimization converged after 88 steps. Minimization converged after 60 steps. Minimization converged after 63 steps. Minimization converged after 91 steps. Minimization converged after 63 steps. Minimization converged after 78 steps. Minimization converged after 68 steps. Minimization converged after 47 steps. Minimization converged after 58 steps. Minimization converged after 74 steps. Minimization converged after 95 steps. Minimization converged after 95 steps. Minimization converged after 53 steps. Minimization converged after 89 steps. Minimization converged after 81 steps. Minimization converged after 46 steps. Minimization converged after 54 steps. Minimization converged after 77 steps. Minimization converged after 77 steps. Minimization converged after 73 steps. Minimization converged after 76 steps. Minimization converged after 88 steps. Minimization converged after 92 steps. Minimization converged after 47 steps. Minimization converged after 77 steps. Minimization converged after 63 steps. Minimization converged after 71 steps. Minimization converged after 109 steps. Minimization converged after 46 steps. Minimization converged after 72 steps. Minimization converged after 66 steps. Minimization converged after 88 steps. Minimization converged after 76 steps. Minimization converged after 51 steps. Minimization converged after 48 steps. Minimization converged after 73 steps. Minimization converged after 100 steps. Minimization converged after 86 steps. Minimization converged after 76 steps. Minimization converged after 91 steps. Minimization converged after 68 steps. Minimization converged after 80 steps. Minimization converged after 58 steps. Minimization converged after 50 steps. Minimization converged after 63 steps. Minimization converged after 67 steps. Minimization converged after 96 steps. Minimization converged after 122 steps. Minimization converged after 77 steps. Minimization converged after 65 steps. Minimization converged after 85 steps. Minimization converged after 77 steps. Minimization converged after 63 steps. Minimization converged after 69 steps. Minimization converged after 67 steps. Minimization converged after 71 steps. Minimization converged after 65 steps. Minimization converged after 90 steps. Minimization converged after 72 steps. Minimization converged after 95 steps. Minimization converged after 62 steps. Minimization converged after 101 steps. Minimization converged after 52 steps. Minimization converged after 78 steps. Minimization converged after 80 steps. Minimization converged after 74 steps. Minimization converged after 69 steps. Minimization converged after 83 steps. Minimization converged after 100 steps. Minimization converged after 86 steps. Minimization converged after 77 steps. Minimization converged after 84 steps. Minimization converged after 83 steps. Minimization converged after 47 steps. Minimization converged after 61 steps. Minimization converged after 79 steps. Minimization converged after 74 steps. Minimization converged after 98 steps. Minimization converged after 59 steps. Minimization converged after 58 steps. Minimization converged after 63 steps. Minimization converged after 77 steps. Minimization converged after 74 steps. Minimization converged after 70 steps. Minimization converged after 84 steps. Minimization converged after 51 steps. Minimization converged after 86 steps. Minimization converged after 65 steps. Minimization converged after 73 steps. Minimization converged after 101 steps. Minimization converged after 75 steps. Minimization converged after 72 steps. Minimization converged after 85 steps. Minimization converged after 45 steps. Minimization converged after 64 steps. Minimization converged after 89 steps. Minimization converged after 70 steps. Minimization converged after 77 steps. Minimization converged after 96 steps. Minimization converged after 91 steps. Minimization converged after 53 steps. Minimization converged after 73 steps. Minimization converged after 83 steps. Minimization converged after 71 steps. Minimization converged after 77 steps. Minimization converged after 68 steps. Minimization converged after 75 steps. Minimization converged after 112 steps. Minimization converged after 46 steps. Minimization converged after 79 steps. Minimization converged after 75 steps. Minimization converged after 71 steps. Minimization converged after 76 steps. Minimization converged after 78 steps. Minimization converged after 82 steps. Minimization converged after 62 steps. Minimization converged after 91 steps. Minimization converged after 70 steps. Minimization converged after 86 steps. Minimization converged after 47 steps. Minimization converged after 87 steps. Minimization converged after 71 steps. Minimization converged after 64 steps. Minimization converged after 60 steps. Minimization converged after 67 steps. Minimization converged after 82 steps. Minimization converged after 47 steps. Minimization converged after 78 steps. Minimization converged after 71 steps. Minimization converged after 103 steps. Minimization converged after 47 steps. Minimization converged after 64 steps. Minimization converged after 93 steps. Minimization converged after 75 steps. Minimization converged after 80 steps. Minimization converged after 67 steps. Minimization converged after 63 steps. Minimization converged after 82 steps. Minimization converged after 47 steps. Minimization converged after 78 steps. Minimization converged after 64 steps. Minimization converged after 90 steps. Minimization converged after 47 steps. Minimization converged after 62 steps. Minimization converged after 81 steps. Minimization converged after 68 steps. Minimization converged after 59 steps. Minimization converged after 64 steps. Minimization converged after 78 steps. Minimization converged after 98 steps. Minimization converged after 63 steps. Minimization converged after 127 steps. Minimization converged after 83 steps. Minimization converged after 89 steps. Minimization converged after 60 steps. Minimization converged after 64 steps. Minimization converged after 69 steps. Minimization converged after 77 steps. Minimization converged after 83 steps. Minimization converged after 89 steps. Minimization converged after 63 steps. Minimization converged after 47 steps. Minimization converged after 72 steps. Minimization converged after 71 steps. Minimization converged after 71 steps. Minimization converged after 83 steps. Minimization converged after 85 steps. Minimization converged after 57 steps. Minimization converged after 87 steps. Minimization converged after 47 steps. Minimization converged after 75 steps. Minimization converged after 83 steps. Minimization converged after 76 steps. Minimization converged after 47 steps. Minimization converged after 75 steps. Minimization converged after 75 steps. Minimization converged after 77 steps. Minimization converged after 115 steps. Minimization converged after 77 steps. Minimization converged after 52 steps. Minimization converged after 47 steps. Minimization converged after 82 steps. Minimization converged after 72 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]: [[ 0.00003 0. 0.00571 0.00022 0.00016 -0.00005] [ 0. 0.0003 0.13719 0.00616 0.00124 0.00001] [ 0.00571 0.13719 69.0979 3.07909 0.62749 0.02796] [ 0.00022 0.00616 3.07909 0.13777 0.02797 0.00125] [ 0.00016 0.00124 0.62749 0.02797 0.00626 0.00029] [-0.00005 0.00001 0.02796 0.00125 0.00029 0.00014]] 95%% Error estimate [ASE units]: [[0.00082 0.0002 0.00006 0.00003 0.00004 0.00014] [0.0002 0.00001 0.00003 0.00004 0.00002 0.00008] [0.00006 0.00003 0.0001 0.00016 0.00018 0.00005] [0.00003 0.00004 0.00016 0.00003 0.00006 0.00002] [0.00004 0.00002 0.00018 0.00006 0.00003 0.00001] [0.00014 0.00008 0.00005 0.00002 0.00001 0.00014]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[ 0.00471 0.00024 0.91514 0.03566 0.02561 -0.00763] [ 0.00024 0.04775 21.98087 0.9866 0.1988 0.00145] [ 0.91514 21.98087 11070.70472 493.32463 100.53515 4.47978] [ 0.03566 0.9866 493.32463 22.07383 4.48077 0.20097] [ 0.02561 0.1988 100.53515 4.48077 1.00337 0.04589] [ -0.00763 0.00145 4.47978 0.20097 0.04589 0.02229]] 95 %% Error estimate [GPa]: [[0.13108 0.03214 0.01011 0.00501 0.007 0.02198] [0.03214 0.00235 0.00554 0.00679 0.00247 0.01238] [0.01011 0.00554 0.01634 0.02489 0.02902 0.0076 ] [0.00501 0.00679 0.02489 0.00546 0.00991 0.00284] [0.007 0.00247 0.02902 0.00991 0.00495 0.00203] [0.02198 0.01238 0.0076 0.00284 0.00203 0.02213]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = -0.00323 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'] [0.004710452161231195, 0.00024296645289452741, 0.9151381069224207, 0.035662904801620654, 0.025606749192427045, -0.007626458223752058, 0.047748515575427045, 21.980869452955428, 0.9866040526906761, 0.19879845322397632, 0.0014520993511953032, 11070.704719556363, 493.32462967177116, 100.53515040533007, 4.479781109744799, 22.07382925695006, 4.480771649469724, 0.20096848877902732, 1.003369499698175, 0.04588721587634889, 0.022286953415099366] WARNING: Nearest isotropic state not computed.