Element = Lattice = Model = Element: Ta
Lattice: hcp
Model: EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000
Computed model cutoff of 5.599519966542729 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ta

==============================================================================
==============================================================================
 Starting optimization to find optimum lattice constant 'a' with c/a fixed to
 sqrt(8/3)
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms
Exception message:
Calling kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9104242682456998, total energy = -31.68581277070143

Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.9104242392990303, total energy = -31.68581277070139

Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9104243182577196, total energy = -31.685812770701386

Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.910424313682597, total energy = -31.685812770701446

Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.910424347221854, total energy = -31.68581277070132

Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9104242962319415, total energy = -31.685812770701425

Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.9104243112727994, total energy = -31.68581277070141

Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9104243069887152, total energy = -31.685812770701393

Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.910424306290224, total energy = -31.6858127707014

Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.9104242458939558, total energy = -31.685812770701347

Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.910424303379842, total energy = -31.685812770701435

Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 2.910424316022546, total energy = -31.68581277070134

Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.910424268245697, total energy = -31.68581277070141

Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.910424285219051, total energy = -31.685812770701414

Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.9104242392990276, total energy = -31.68581277070139

Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.9104243214096623, total energy = -31.685812770701414

Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.910424287535715, total energy = -31.68581277070143

Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.9104242742061603, total energy = -31.68581277070144

Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.9104242883622646, total energy = -31.685812770701368

Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9104242846369712, total energy = -31.685812770701393

Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9104243472218503, total energy = -31.68581277070134

Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.910424311831595, total energy = -31.685812770701368

Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.910424295440314, total energy = -31.68581277070142

Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.910424319561571, total energy = -31.685812770701414

Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.910424298490393, total energy = -31.68581277070135

Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.910424280632286, total energy = -31.68581277070137

Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.910424307873474, total energy = -31.685812770701403

Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.9104242405854137, total energy = -31.68581277070133

Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.910424299770966, total energy = -31.685812770701446

Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9104242998582737, total energy = -31.68581277070142

Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.910424245893953, total energy = -31.68581277070138

Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9104243175417683, total energy = -31.685812770701393

Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.910424303635952, total energy = -31.685812770701418

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -31.685813
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9104242974426597, total energy = -31.68581277070137

==============================================================================
==============================================================================
 Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = [2.91042431] Angstroms and c = 3.8021624018732227 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.686854
         Iterations: 67
         Function evaluations: 149
Results for this minimization:
  a = 2.904085345007955, c = 4.774039922556694, total energy = -31.686853795241742

Attempting to perform relaxation using initial lattice constant guess of a = [2.91042431] Angstroms and c = 4.039797551990299 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.686854
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 2.9040852950850997, c = 4.774039918078149, total energy = -31.686853795241728

Attempting to perform relaxation using initial lattice constant guess of a = [2.91042431] Angstroms and c = 4.277432702107375 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.686854
         Iterations: 75
         Function evaluations: 159
Results for this minimization:
  a = 2.9040853283506167, c = 4.774039836857936, total energy = -31.686853795241746

Attempting to perform relaxation using initial lattice constant guess of a = [2.91042431] Angstroms and c = 4.515067852224451 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.686854
         Iterations: 69
         Function evaluations: 145
Results for this minimization:
  a = 2.9040852600727707, c = 4.77403981608111, total energy = -31.6868537952416

Attempting to perform relaxation using initial lattice constant guess of a = [2.91042431] Angstroms and c = 4.752703002341527 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.686854
         Iterations: 64
         Function evaluations: 143
Results for this minimization:
  a = 2.904085274186654, c = 4.774040004126655, total energy = -31.686853795241724

Attempting to perform relaxation using initial lattice constant guess of a = [2.91042431] Angstroms and c = 4.9903381524586035 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.686854
         Iterations: 67
         Function evaluations: 143
Results for this minimization:
  a = 2.904085297731796, c = 4.7740398495714444, total energy = -31.686853795241742

Attempting to perform relaxation using initial lattice constant guess of a = [2.91042431] Angstroms and c = 5.22797330257568 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.686854
         Iterations: 63
         Function evaluations: 144
Results for this minimization:
  a = 2.904085319795799, c = 4.774039851883959, total energy = -31.68685379524176

Attempting to perform relaxation using initial lattice constant guess of a = [2.91042431] Angstroms and c = 5.465608452692756 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.686854
         Iterations: 73
         Function evaluations: 158
Results for this minimization:
  a = 2.9040853289681543, c = 4.774039946135585, total energy = -31.686853795241788

Attempting to perform relaxation using initial lattice constant guess of a = [2.91042431] Angstroms and c = 5.703243602809832 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -31.686854
         Iterations: 74
         Function evaluations: 157
Results for this minimization:
  a = 2.904085361796886, c = 4.774039804548113, total energy = -31.686853795241678

==============================================================================
==============================================================================
 Finished with optimization
==============================================================================
==============================================================================

 Final lattice Constants:
   a = 2.9040853289681543 Angstroms, c = 4.774039946135585 Angstroms, c/a = 1.643905

 Total energy: -31.686853795241788 eV

 Cohesive energy: -7.921713448810447 eV/atom

==============================================================================
==============================================================================