Element = Lattice = Model = Element: Ta
Lattice: hcp
Model: MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000
Computed model cutoff of 5.000000004544876 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))

Optimization terminated successfully.
         Current function value: -32.013790
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 2.947441267967228, total energy = -32.013789822860126

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: -32.013790
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9474413018673653, total energy = -32.01378982286016

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: -32.013790
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.947441300842911, total energy = -32.01378982286016

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: -32.013790
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.947441279422498, total energy = -32.01378982286014

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: -32.013790
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.947441301867369, total energy = -32.01378982286015

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: -32.013790
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.94744129269384, total energy = -32.01378982286014

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: -32.013790
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.9474413077812653, total energy = -32.01378982286014

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: -32.013790
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.9474412901327014, total energy = -32.01378982286014

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: -32.013790
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.947441306710247, total energy = -32.013789822860154

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: -32.013790
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.9474413041898524, total energy = -32.01378982286015

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: -32.013790
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.9474413052201274, total energy = -32.01378982286014

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: -32.013790
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.947441302798687, total energy = -32.013789822860154

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: -32.013790
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.9474412882700562, total energy = -32.013789822860154

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: -32.013790
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.947441293031444, total energy = -32.01378982286015

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: -32.013790
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.9474412988871337, total energy = -32.01378982286016

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: -32.013790
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.9474412916228174, total energy = -32.013789822860154

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: -32.013790
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.9474413012387224, total energy = -32.01378982286016

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: -32.013790
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.9474413115531206, total energy = -32.01378982286014

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: -32.013790
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.9474413037416523, total energy = -32.013789822860154

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: -32.013790
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.947441302705556, total energy = -32.013789822860154

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: -32.013790
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9474412966985257, total energy = -32.01378982286015

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: -32.013790
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9474412929441303, total energy = -32.01378982286016

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: -32.013790
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9474412901327014, total energy = -32.01378982286015

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: -32.013790
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9474413077812613, total energy = -32.01378982286015

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: -32.013790
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.9474413008429106, total energy = -32.013789822860154

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: -32.013790
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.947441296742182, total energy = -32.013789822860154

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: -32.013790
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.9474412979558084, total energy = -32.01378982286014

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: -32.013790
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.947441289201379, total energy = -32.01378982286015

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: -32.013790
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.947441305220124, total energy = -32.01378982286014

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: -32.013790
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.94744129218161, total energy = -32.01378982286015

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: -32.013790
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.9474412921263156, total energy = -32.013789822860154

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: -32.013790
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.947441300260831, total energy = -32.01378982286014

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: -32.013790
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.947441288968548, total energy = -32.01378982286015

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: -32.013790
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.9474412872194042, total energy = -32.01378982286015

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.9474413] Angstroms and c = 3.8505211927357914 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.015439
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 2.957145409222274, c = 4.781731642525982, total energy = -32.0154391734835

Attempting to perform relaxation using initial lattice constant guess of a = [2.9474413] Angstroms and c = 4.091178767281779 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.015439
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 2.957145399556853, c = 4.781731642850238, total energy = -32.0154391734835

Attempting to perform relaxation using initial lattice constant guess of a = [2.9474413] Angstroms and c = 4.331836341827766 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.015439
         Iterations: 65
         Function evaluations: 138
Results for this minimization:
  a = 2.9571454112572466, c = 4.781731626855929, total energy = -32.01543917348351

Attempting to perform relaxation using initial lattice constant guess of a = [2.9474413] Angstroms and c = 4.5724939163737535 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.015439
         Iterations: 61
         Function evaluations: 133
Results for this minimization:
  a = 2.957145431875573, c = 4.781731584414449, total energy = -32.0154391734835

Attempting to perform relaxation using initial lattice constant guess of a = [2.9474413] Angstroms and c = 4.813151490919741 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.015439
         Iterations: 73
         Function evaluations: 143
Results for this minimization:
  a = 2.957145397855179, c = 4.7817316179722535, total energy = -32.01543917348351

Attempting to perform relaxation using initial lattice constant guess of a = [2.9474413] Angstroms and c = 5.053809065465728 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.015439
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 2.957145425000679, c = 4.781731600693635, total energy = -32.0154391734835

Attempting to perform relaxation using initial lattice constant guess of a = [2.9474413] Angstroms and c = 5.2944666400117155 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.015439
         Iterations: 70
         Function evaluations: 153
Results for this minimization:
  a = 2.9571454141167353, c = 4.781731586050598, total energy = -32.0154391734835

Attempting to perform relaxation using initial lattice constant guess of a = [2.9474413] Angstroms and c = 5.535124214557703 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.015439
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.9571454032867663, c = 4.781731655971551, total energy = -32.0154391734835

Attempting to perform relaxation using initial lattice constant guess of a = [2.9474413] Angstroms and c = 5.77578178910369 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -32.015439
         Iterations: 76
         Function evaluations: 160
Results for this minimization:
  a = 2.9571454057101705, c = 4.781731592405914, total energy = -32.0154391734835

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

 Final lattice Constants:
   a = 2.9571454112572466 Angstroms, c = 4.781731626855929 Angstroms, c/a = 1.617009

 Total energy: -32.01543917348351 eV

 Cohesive energy: -8.003859793370877 eV/atom

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