Model name? MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 Stoichiometric species (literal list of strings)? ['C', 'Fe'] Prototype label? A2B5_aP28_2_4i_10i 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': 4.7703e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'], 'parameter-values.source-value': [0.96381779, 2.4977255, 93.5742, 86.8232, 80.9472, 0.095722831, 0.54697774, 0.62534419, 0.53278416, 0.043509088, 0.34125358, 0.53758533, 0.54970526, 0.84078973, 0.098574379, 0.049940044, 0.12156122, 0.47581557, 0.36925919, 0.66507859, 0.044644871, 0.810123, 0.34099125, 0.063373597, 0.29532512, 0.83590446, 0.46564882, 0.86196539, 0.16648548, 0.27132336, 0.86300036, 0.52696763, 0.25996047, 0.37659395, 0.46307131, 0.26910279, 0.8808829, 0.96218797, 0.2671861, 0.36795649, 0.026066343, 0.23249334, 0.80174788, 0.76697481, 0.22925302, 0.29062503, 0.26635257], 'meta.uuid': 'TE_438691954753_002-and-MO_427873955970_002-1711124780-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.09572283 0.54697774 0.62534419] [0.53278416 0.04350909 0.34125358] [0.53758533 0.54970526 0.84078973] [0.09857438 0.04994004 0.12156122] [0.47581557 0.36925919 0.66507859] [0.04464487 0.810123 0.34099125] [0.0633736 0.29532512 0.83590446] [0.46564882 0.86196539 0.16648548] [0.27132336 0.86300036 0.52696763] [0.25996047 0.37659395 0.46307131] [0.26910279 0.8808829 0.96218797] [0.2671861 0.36795649 0.02606634] [0.23249334 0.80174788 0.76697481] [0.22925302 0.29062503 0.26635257]] spacegroup = 2 cell = [[4.7703, 0, 0], [0.72342320637005, 4.540429952602, 0], [0.66029057978984, -0.85736069081509, 11.865655945041]] ========================================= 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 9 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. 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Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. 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Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 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]: [[ 3.02787 0.6015 0.36951 -0.10643 0.46912 -0.10191] [ 0.6015 3.06659 0.48187 0.53056 -0.12347 0.29278] [ 0.36951 0.48187 2.97604 -0.42836 -0.19437 -0.29497] [-0.10643 0.53056 -0.42836 1.34805 0.10803 0.16934] [ 0.46912 -0.12347 -0.19437 0.10803 0.79291 -0.03425] [-0.10191 0.29278 -0.29497 0.16934 -0.03425 0.67922]] 95%% Error estimate [ASE units]: [[0.00067 0.00019 0.00032 0.00007 0.00028 0.00031] [0.00019 0.00027 0.00072 0.00042 0.00009 0.00028] [0.00032 0.00072 0.00058 0.00018 0.00023 0.00016] [0.00007 0.00042 0.00018 0.00002 0.00018 0.00023] [0.00028 0.00009 0.00023 0.00018 0.00039 0.00042] [0.00031 0.00028 0.00016 0.00023 0.00042 0.00034]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[485.11864 96.37091 59.20282 -17.05246 75.16054 -16.32855] [ 96.37091 491.3223 77.20369 85.00476 -19.78271 46.90929] [ 59.20282 77.20369 476.81412 -68.63064 -31.14159 -47.25973] [-17.05246 85.00476 -68.63064 215.98082 17.30883 27.13135] [ 75.16054 -19.78271 -31.14159 17.30883 127.03775 -5.48709] [-16.32855 46.90929 -47.25973 27.13135 -5.48709 108.82342]] 95 %% Error estimate [GPa]: [[0.10786 0.03102 0.05131 0.01172 0.04559 0.05029] [0.03102 0.0431 0.11559 0.06796 0.0137 0.04423] [0.05131 0.11559 0.0928 0.02815 0.03678 0.02568] [0.01172 0.06796 0.02815 0.00392 0.02955 0.03655] [0.04559 0.0137 0.03678 0.02955 0.06196 0.06693] [0.05029 0.04423 0.02568 0.03655 0.06693 0.05485]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 211.62953 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'] [485.1186379885238, 96.37091007812644, 59.20281992943995, -17.052464073774868, 75.16053606294615, -16.32855124890264, 491.3222968741798, 77.2036863670441, 85.00476488674272, -19.782714362014673, 46.909294023740586, 476.81411727249593, -68.63063820251428, -31.141592214532167, -47.25972752781282, 215.98081544382842, 17.30882771978967, 27.131350351487804, 127.03774776479604, -5.487086060974583, 108.82342216971149] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.12738 Isotropic bulk modulus [GPa] = 212.70317 Isotropic shear modulus [GPa] = 151.46965