Model name?
Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000
Stoichiometric species (literal list of strings)?
['H', 'Mg']
Prototype label?
A2B_cP12_205_c_a
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': 4.825500000000001e-10, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.3346991], 'meta.uuid': 'TE_736733720126_002-and-SM_899925688973_000-1711748959-tr'}]
Runtime arguments (literal dictonary)?
{}
==== Building ASE atoms object with: ====
representative atom symbols =  ['H', 'Mg']
representative atom coordinates =  [[0.3346991 0.3346991 0.3346991]
 [0.        0.        0.       ]]
spacegroup =  205
cell =  [[4.8255, 0, 0], [0, 4.8255, 0], [0, 0, 4.8255]]
=========================================

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 0 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 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]:
[[ 1.39114  0.58952  0.61523 -0.      -0.       0.     ]
 [ 0.58952  1.39115  0.61522  0.       0.       0.     ]
 [ 0.61523  0.61522  1.39113 -0.       0.       0.     ]
 [-0.       0.      -0.       0.33202 -0.       0.     ]
 [-0.       0.       0.      -0.       0.33202 -0.     ]
 [ 0.       0.       0.       0.      -0.       0.33202]]


95%% Error estimate [ASE units]:
[[0.00079 0.00139 0.00287 0.      0.00001 0.     ]
 [0.00139 0.00073 0.00285 0.      0.      0.     ]
 [0.00287 0.00285 0.00075 0.      0.      0.     ]
 [0.      0.      0.      0.00009 0.      0.     ]
 [0.00001 0.      0.      0.      0.00009 0.     ]
 [0.      0.      0.      0.      0.      0.00009]]


Maximum deviation from material symmetry [ASE units]: 0.025711


WARNING: Maximum deviation from material symmetry according to space group 205 is too big
compared to maximum elastic constant component 1.391148 [ASE units] and requested fractional tolerance 0.010000.



Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.001,_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 0 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.

Summary of completed elastic constants calculation:

Method: energy-condensed
Step generator: MaxStepGenerator(_base_step=0.001,_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]:
[[ 1.39139  0.61539  0.61539  0.       0.       0.     ]
 [ 0.61539  1.39139  0.61539 -0.       0.      -0.     ]
 [ 0.61539  0.61539  1.39139 -0.       0.       0.     ]
 [ 0.      -0.      -0.       0.33207  0.       0.     ]
 [ 0.       0.       0.       0.       0.33207 -0.     ]
 [ 0.      -0.       0.       0.      -0.       0.33207]]


95%% Error estimate [ASE units]:
[[0.00003 0.00042 0.00042 0.      0.      0.     ]
 [0.00042 0.00003 0.00042 0.      0.      0.     ]
 [0.00042 0.00042 0.00003 0.      0.      0.     ]
 [0.      0.      0.      0.00003 0.      0.     ]
 [0.      0.      0.      0.      0.00003 0.     ]
 [0.      0.      0.      0.      0.      0.00003]]


Maximum deviation from material symmetry [ASE units]: 0.000001



R E S U L T S

Elastic constants [GPa]:
[[222.92474  98.59706  98.59703   0.        0.        0.     ]
 [ 98.59706 222.92476  98.59698  -0.        0.       -0.     ]
 [ 98.59703  98.59698 222.9246   -0.        0.        0.     ]
 [  0.       -0.       -0.       53.20414   0.        0.     ]
 [  0.        0.        0.        0.       53.20414  -0.     ]
 [  0.       -0.        0.        0.       -0.       53.20414]]

95 %% Error estimate [GPa]:
[[0.00417 0.06767 0.06781 0.      0.00001 0.00001]
 [0.06767 0.0042  0.06791 0.      0.00001 0.     ]
 [0.06781 0.06791 0.00433 0.      0.      0.     ]
 [0.      0.      0.      0.00513 0.00002 0.     ]
 [0.00001 0.00001 0.      0.00002 0.00514 0.     ]
 [0.00001 0.      0.      0.      0.      0.00514]]

Maximum deviation from material symmetry [GPa] = 0.00014

Bulk modulus [GPa] = 140.03958

Unique elastic constants for space group 205 [GPa]
['c11', 'c12', 'c44']
[222.92474448204752, 98.597060552916, 53.20414147810894]

Nearest matrix of isotropic elastic constants:
Distance to isotropic state [-]  = 0.17049
Isotropic bulk modulus      [GPa] = 140.03958
Isotropic shear modulus     [GPa] = 56.62163