Element = Lattice = Model = Element: In
Lattice: hcp
Model: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000
Computed model cutoff of 6.82602000907066 Angstroms
Computed isolated atomic energy of 0.0 eV for species In

==============================================================================
==============================================================================
 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:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:89
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:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:89
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:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:89
Continuing...


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

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.3291111543774683, total energy = -9.95285469740197

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: -9.952855
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.3291111543774647, total energy = -9.952854697401975

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: -9.952855
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.3291111380560348, total energy = -9.952854697401975

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: -9.952855
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.3291111484169953, total energy = -9.952854697401973

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: -9.952855
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.329111136496067, total energy = -9.952854697401976

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: -9.952855
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.3291111424565347, total energy = -9.95285469740198

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: -9.952855
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.3291111558675777, total energy = -9.952854697401975

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: -9.952855
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.3291111471131454, total energy = -9.952854697401973

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: -9.952855
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.329111132305113, total energy = -9.952854697401971

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: -9.952855
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.329111136496067, total energy = -9.952854697401978

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: -9.952855
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.329111141245814, total energy = -9.952854697401975

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: -9.952855
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.3291111379861844, total energy = -9.952854697401976

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: -9.952855
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.329111139476299, total energy = -9.952854697401968

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: -9.952855
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.3291111499071127, total energy = -9.952854697401975

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: -9.952855
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.329111144412309, total energy = -9.952854697401973

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: -9.952855
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.3291111504659052, total energy = -9.952854697401973

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: -9.952855
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.329111137054861, total energy = -9.95285469740197

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: -9.952855
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.3291111484169953, total energy = -9.952854697401971

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: -9.952855
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.3291111453436315, total energy = -9.952854697401968

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: -9.952855
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.329111136496067, total energy = -9.952854697401973

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: -9.952855
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.3291111514903586, total energy = -9.952854697401975

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: -9.952855
         Iterations: 35
         Function evaluations: 72
Results for this minimization:
  a = 3.3291111379861817, total energy = -9.952854697401976

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: -9.952855
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.3291111536091202, total energy = -9.952854697401973

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: -9.952855
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.3291111273691034, total energy = -9.952854697401973

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: -9.952855
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.3291111392900348, total energy = -9.952854697401975

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: -9.952855
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.3291111471131414, total energy = -9.952854697401973

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: -9.952855
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.329111145850038, total energy = -9.952854697401973

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: -9.952855
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.3291111300932252, total energy = -9.952854697401971

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: -9.952855
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.3291111458122007, total energy = -9.952854697401973

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: -9.952855
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.329111136496067, total energy = -9.952854697401976

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: -9.952855
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.329111149028173, total energy = -9.952854697401975

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: -9.952855
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.329111124132759, total energy = -9.95285469740197

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: -9.952855
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.3291111354104954, total energy = -9.952854697401978

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: -9.952855
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.3291111400350886, total energy = -9.95285469740197

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: -9.952855
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.329111125320196, total energy = -9.95285469740197

Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.3291111491154832, total energy = -9.952854697401976

Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.3291111247643115, total energy = -9.952854697401966

Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.32911113649606, total energy = -9.952854697401973

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 3.3291111476020854, total energy = -9.952854697401975

Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.329111151979305, total energy = -9.952854697401973

Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.329111128952352, total energy = -9.952854697401973

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.3291111395694264, total energy = -9.952854697401973

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.329111138451837, total energy = -9.952854697401975

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.329111136897697, total energy = -9.952854697401973

Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -9.952855
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.329111157770967, total energy = -9.952854697401971

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.32911114] Angstroms and c = 4.3491325845506505 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.955810
         Iterations: 67
         Function evaluations: 150
Results for this minimization:
  a = 3.3460250412250914, c = 5.380019883927473, total energy = -9.955809511885802

Attempting to perform relaxation using initial lattice constant guess of a = [3.32911114] Angstroms and c = 4.620953371085066 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.955810
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 3.3460250476597255, c = 5.38001978439504, total energy = -9.955809511885798

Attempting to perform relaxation using initial lattice constant guess of a = [3.32911114] Angstroms and c = 4.892774157619481 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.955810
         Iterations: 71
         Function evaluations: 155
Results for this minimization:
  a = 3.346025054005798, c = 5.380019866668622, total energy = -9.955809511885803

Attempting to perform relaxation using initial lattice constant guess of a = [3.32911114] Angstroms and c = 5.1645949441538965 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.955810
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 3.346025030938161, c = 5.380019856193604, total energy = -9.955809511885802

Attempting to perform relaxation using initial lattice constant guess of a = [3.32911114] Angstroms and c = 5.436415730688312 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.955810
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 3.346025018719307, c = 5.38001987481155, total energy = -9.955809511885796

Attempting to perform relaxation using initial lattice constant guess of a = [3.32911114] Angstroms and c = 5.708236517222727 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.955810
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 3.3460250352004373, c = 5.3800199179774415, total energy = -9.955809511885798

Attempting to perform relaxation using initial lattice constant guess of a = [3.32911114] Angstroms and c = 5.9800573037571425 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.955810
         Iterations: 69
         Function evaluations: 152
Results for this minimization:
  a = 3.3460250371643374, c = 5.380019880449338, total energy = -9.9558095118858

Attempting to perform relaxation using initial lattice constant guess of a = [3.32911114] Angstroms and c = 6.251878090291558 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.955810
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 3.346025045324974, c = 5.380019843046641, total energy = -9.955809511885803

Attempting to perform relaxation using initial lattice constant guess of a = [3.32911114] Angstroms and c = 6.523698876825973 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -9.955810
         Iterations: 72
         Function evaluations: 155
Results for this minimization:
  a = 3.3460250571715253, c = 5.380019872034387, total energy = -9.955809511885798

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

 Final lattice Constants:
   a = 3.346025054005798 Angstroms, c = 5.380019866668622 Angstroms, c/a = 1.607884

 Total energy: -9.955809511885803 eV

 Cohesive energy: -2.488952377971451 eV/atom

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