Model name?
Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000
Stoichiometric species (literal list of strings)?
['Mg', 'O']
Prototype label?
AB_cF8_225_a_b
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': 4.1866e-10, 'library-prototype-label.source-value': 'AB_cF8_225_a_b', 'short-name.source-value': ['Rock Salt'], 'meta.uuid': 'TE_353772948771_002-and-SM_152356670345_000-1715360925-tr'}]
Runtime arguments (literal dictonary)?
{}
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mg', 'O']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.1866, 0, 0], [0, 4.1866, 0], [0, 0, 4.1866]]
=========================================

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))

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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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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]:
[[23.71367 51.42158 51.42158 -0.00061 -0.00023 -0.00023]
 [51.42158 23.71367 51.42158 -0.00023 -0.00061 -0.00022]
 [51.42158 51.42158 23.71367 -0.00023 -0.00023 -0.00061]
 [-0.00061 -0.00023 -0.00023 25.0532   0.00001 -0.     ]
 [-0.00023 -0.00061 -0.00023  0.00001 25.0532  -0.     ]
 [-0.00023 -0.00022 -0.00061 -0.      -0.      25.0532 ]]


95%% Error estimate [ASE units]:
[[1181.50336   88.42714   88.42715    0.00037    0.00051    0.00047]
 [  88.42714 1181.50335   88.42715    0.0005     0.00037    0.00048]
 [  88.42715   88.42715 1181.50336    0.00048    0.00049    0.00037]
 [   0.00037    0.0005     0.00048   33.6734     0.         0.     ]
 [   0.00051    0.00037    0.00049    0.        33.67341    0.     ]
 [   0.00047    0.00048    0.00037    0.         0.        33.6734 ]]


WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 590.751680 
is too big compared to maximum elastic constant component 51.421583 [ASE units] and requested fractional tolerance 0.010000.


Maximum deviation from material symmetry [ASE units]: 0.000607



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 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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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]:
[[17.44792  4.55406  4.55406 -0.00022 -0.00021 -0.00021]
 [ 4.55406 17.44792  4.55406 -0.00021 -0.00022 -0.0004 ]
 [ 4.55406  4.55406 17.44792 -0.0004  -0.0004  -0.00022]
 [-0.00022 -0.00021 -0.0004   4.33725  0.00001 -0.     ]
 [-0.00021 -0.00022 -0.0004   0.00001  4.33725 -0.     ]
 [-0.00021 -0.0004  -0.00022 -0.      -0.       4.33725]]


95%% Error estimate [ASE units]:
[[60.0258   1.95075  1.95075  0.00031  0.00025  0.00025]
 [ 1.95075 60.02579  1.95075  0.00025  0.00031  0.00027]
 [ 1.95075  1.95075 60.02579  0.00027  0.00027  0.00031]
 [ 0.00031  0.00025  0.00027  3.14412  0.       0.     ]
 [ 0.00025  0.00031  0.00027  0.       3.14412  0.     ]
 [ 0.00025  0.00027  0.00031  0.       0.       3.14412]]


WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 30.012898 
is too big compared to maximum elastic constant component 17.447919 [ASE units] and requested fractional tolerance 0.010000.


Maximum deviation from material symmetry [ASE units]: 0.000399



Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.01,_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 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
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Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization converged after 0 steps.
Minimization 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=0.01,_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]:
[[ 2.06496  1.45612  1.45612 -0.00004  0.00004  0.00004]
 [ 1.45612  2.06496  1.45612  0.00004 -0.00004  0.00005]
 [ 1.45612  1.45612  2.06496  0.00005  0.00005 -0.00004]
 [-0.00004  0.00004  0.00005  1.46402  0.00001 -0.     ]
 [ 0.00004 -0.00004  0.00005  0.00001  1.46402 -0.     ]
 [ 0.00004  0.00005 -0.00004 -0.      -0.       1.46402]]


95%% Error estimate [ASE units]:
[[0.30011 0.36073 0.36073 0.00008 0.00007 0.00007]
 [0.36073 0.30011 0.36073 0.00007 0.00008 0.00007]
 [0.36073 0.36073 0.30011 0.00007 0.00007 0.00008]
 [0.00008 0.00007 0.00007 0.03124 0.      0.     ]
 [0.00007 0.00008 0.00007 0.      0.03124 0.     ]
 [0.00007 0.00007 0.00008 0.      0.      0.03124]]


WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 0.180367 
is too big compared to maximum elastic constant component 2.064960 [ASE units] and requested fractional tolerance 0.010000.


Maximum deviation from material symmetry [ASE units]: 0.000050



Unable to compute elastic constants with method energy-condensed, escalating to method stress-condensed


Attempting to compute elastic constants with method stress-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))

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Summary of completed elastic constants calculation:

Method: stress-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]:
[[ 2.06709  1.43663  1.43663 -0.      -0.      -0.     ]
 [ 1.43663  2.06709  1.43663 -0.      -0.      -0.     ]
 [ 1.43663  1.43663  2.06709 -0.      -0.      -0.     ]
 [-0.      -0.      -0.       1.43096  0.       0.     ]
 [-0.      -0.      -0.       0.       1.43096  0.     ]
 [-0.      -0.      -0.       0.       0.       1.43096]]


95%% Error estimate [ASE units]:
[[0.01935 0.00588 0.00588 0.      0.      0.     ]
 [0.00588 0.01935 0.00588 0.      0.      0.     ]
 [0.00588 0.00588 0.01935 0.      0.      0.     ]
 [0.      0.      0.      0.00646 0.      0.     ]
 [0.      0.      0.      0.      0.00646 0.     ]
 [0.      0.      0.      0.      0.      0.00646]]


Maximum deviation from material symmetry [ASE units]: 0.000003



R E S U L T S

Elastic constants [GPa]:
[[331.18368 230.17427 230.17427  -0.00047  -0.00047  -0.00047]
 [230.17427 331.18368 230.17427  -0.00047  -0.00047  -0.00047]
 [230.17427 230.17427 331.18368  -0.00047  -0.00047  -0.00047]
 [ -0.00047  -0.00047  -0.00047 229.26501   0.        0.     ]
 [ -0.00047  -0.00047  -0.00047   0.      229.26501   0.     ]
 [ -0.00047  -0.00047  -0.00047   0.        0.      229.26501]]

95 %% Error estimate [GPa]:
[[3.10056 0.94148 0.94148 0.      0.      0.     ]
 [0.94148 3.10056 0.94148 0.      0.      0.     ]
 [0.94148 0.94148 3.10056 0.      0.      0.     ]
 [0.      0.      0.      1.03424 0.      0.     ]
 [0.      0.      0.      0.      1.03424 0.     ]
 [0.      0.      0.      0.      0.      1.03424]]

Maximum deviation from material symmetry [GPa] = 0.00047

Bulk modulus [GPa] = 263.84407

Unique elastic constants for space group 225 [GPa]
['c11', 'c12', 'c44']
[331.18367862464163, 230.17427144117693, 229.26500949568455]

Nearest matrix of isotropic elastic constants:
Distance to isotropic state [-]  = 1.65720
Isotropic bulk modulus      [GPa] = 263.84407
Isotropic shear modulus     [GPa] = 125.18013