Element = Lattice = Model = Element: Se
Lattice: hcp
Model: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_000
Computed model cutoff of 4.075357422418934 Angstroms
Computed isolated atomic energy of 0.0 eV for species Se

==============================================================================
==============================================================================
 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))

Optimization terminated successfully.
         Current function value: -20.840548
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.8335291385650674, total energy = -20.840547774903715

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

Optimization terminated successfully.
         Current function value: -20.840548
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.8335291422903532, total energy = -20.840547774903712

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

Optimization terminated successfully.
         Current function value: -20.840548
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 2.8335291328839958, total energy = -20.84054777490373

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: -20.840548
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.8335291383322394, total energy = -20.840547774903726

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: -20.840548
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8335291445255315, total energy = -20.84054777490371

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: -20.840548
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.8335291448049267, total energy = -20.84054777490372

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: -20.840548
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 2.833529134653508, total energy = -20.840547774903715

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: -20.840548
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.833529143128544, total energy = -20.84054777490371

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: -20.840548
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8335291266441365, total energy = -20.840547774903705

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: -20.840548
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8335291294381038, total energy = -20.84054777490372

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: -20.840548
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.833529140404426, total energy = -20.840547774903722

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: -20.840548
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.833529128483496, total energy = -20.840547774903722

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: -20.840548
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.833529144525528, total energy = -20.84054777490371

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: -20.840548
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.8335291274823264, total energy = -20.840547774903712

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: -20.840548
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.8335291342344133, total energy = -20.840547774903722

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: -20.840548
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.8335291280411177, total energy = -20.840547774903715

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: -20.840548
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.833529137820005, total energy = -20.84054777490372

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: -20.840548
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.8335291310213506, total energy = -20.840547774903722

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: -20.840548
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8335291460156435, total energy = -20.84054777490371

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: -20.840548
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.83352913390845, total energy = -20.84054777490372

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: -20.840548
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8335291366092843, total energy = -20.84054777490373

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: -20.840548
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8335291279479833, total energy = -20.840547774903715

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: -20.840548
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.8335291275870986, total energy = -20.840547774903715

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: -20.840548
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8335291394992934, total energy = -20.840547774903726

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: -20.840548
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.833529138565062, total energy = -20.84054777490372

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: -20.840548
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.833529137820006, total energy = -20.840547774903715

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.83352913] Angstroms and c = 3.7017069583342193 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.842961
         Iterations: 71
         Function evaluations: 161
Results for this minimization:
  a = 2.813582261938249, c = 4.693623265430503, total energy = -20.842961136190315

Attempting to perform relaxation using initial lattice constant guess of a = [2.83352913] Angstroms and c = 3.933063643230108 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.842961
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 2.8135822561814, c = 4.693623283949516, total energy = -20.84296113619031

Attempting to perform relaxation using initial lattice constant guess of a = [2.83352913] Angstroms and c = 4.164420328125997 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.842961
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 2.813582319978771, c = 4.693623059509553, total energy = -20.842961136190315

Attempting to perform relaxation using initial lattice constant guess of a = [2.83352913] Angstroms and c = 4.395777013021886 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.842961
         Iterations: 66
         Function evaluations: 141
Results for this minimization:
  a = 2.8135823011672176, c = 4.693623138621792, total energy = -20.842961136190322

Attempting to perform relaxation using initial lattice constant guess of a = [2.83352913] Angstroms and c = 4.627133697917774 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.842961
         Iterations: 67
         Function evaluations: 151
Results for this minimization:
  a = 2.8135822771876486, c = 4.693623212061636, total energy = -20.842961136190326

Attempting to perform relaxation using initial lattice constant guess of a = [2.83352913] Angstroms and c = 4.858490382813663 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.842961
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 2.813582312899988, c = 4.693623120938361, total energy = -20.84296113619032

Attempting to perform relaxation using initial lattice constant guess of a = [2.83352913] Angstroms and c = 5.089847067709552 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.842961
         Iterations: 71
         Function evaluations: 157
Results for this minimization:
  a = 2.8135823240760116, c = 4.693623067980852, total energy = -20.842961136190322

Attempting to perform relaxation using initial lattice constant guess of a = [2.83352913] Angstroms and c = 5.321203752605441 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.842961
         Iterations: 75
         Function evaluations: 169
Results for this minimization:
  a = 2.8135822953818375, c = 4.693623131851696, total energy = -20.842961136190315

Attempting to perform relaxation using initial lattice constant guess of a = [2.83352913] Angstroms and c = 5.552560437501329 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -20.842961
         Iterations: 71
         Function evaluations: 156
Results for this minimization:
  a = 2.8135823067114605, c = 4.6936231231957475, total energy = -20.842961136190322

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

 Final lattice Constants:
   a = 2.8135822771876486 Angstroms, c = 4.693623212061636 Angstroms, c/a = 1.668202

 Total energy: -20.842961136190326 eV

 Cohesive energy: -5.210740284047581 eV/atom

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