Element = Lattice = Model = Element: Zr
Lattice: hcp
Model: EAM_Mendelev_2019_CuZr__MO_945018740343_000
Computed model cutoff of 7.599626526683577 Angstroms
Computed isolated atomic energy of 0.0 eV for species Zr

==============================================================================
==============================================================================
 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: -25.872859
         Iterations: 42
         Function evaluations: 91
Results for this minimization:
  a = 3.2111695706844388, total energy = -25.87285887906482

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: -25.872859
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.2111695187631994, total energy = -25.87285887906518

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: -25.872859
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.211169606540352, total energy = -25.87285887906446

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: -25.872859
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.2111697673797686, total energy = -25.872858879064328

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: -25.872859
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.2111695602536248, total energy = -25.872858879062587

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: -25.872859
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.2111692763865016, total energy = -25.87285887906307

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: -25.872859
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 3.211169449693989, total energy = -25.87285887906375

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: -25.872859
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.2111695383209735, total energy = -25.872858879063987

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: -25.872859
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.2111694335937546, total energy = -25.872858879063912

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: -25.872859
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.211169487633744, total energy = -25.872858879062715

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: -25.872859
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.211169602163137, total energy = -25.872858879062186

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: -25.872859
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.211169670411616, total energy = -25.87285887906204

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: -25.872859
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 3.2111696042120457, total energy = -25.87285887906121

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: -25.872859
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.2111693322658548, total energy = -25.87285887906257

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: -25.872859
         Iterations: 34
         Function evaluations: 77
Results for this minimization:
  a = 3.21116924279486, total energy = -25.872858879062523

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: -25.872859
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.211169895716012, total energy = -25.872858879059727

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: -25.872859
         Iterations: 32
         Function evaluations: 73
Results for this minimization:
  a = 3.211169671872632, total energy = -25.872858879066488

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: -25.872859
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 3.2111692056059837, total energy = -25.872858879060733

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: -25.872859
         Iterations: 32
         Function evaluations: 72
Results for this minimization:
  a = 3.211169479787349, total energy = -25.872858879062893

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: -25.872859
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.211169507866725, total energy = -25.872858879063763

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: -25.872859
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.2111693740705953, total energy = -25.872858879063443

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: -25.872859
         Iterations: 34
         Function evaluations: 77
Results for this minimization:
  a = 3.2111694335937493, total energy = -25.87285887906397

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: -25.872859
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 3.2111696116626263, total energy = -25.872858879061894

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: -25.872859
         Iterations: 36
         Function evaluations: 81
Results for this minimization:
  a = 3.2111692860722525, total energy = -25.872858879063127

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: -25.872859
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 3.21116943359375, total energy = -25.872858879064466

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: -25.872859
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.2111696485430015, total energy = -25.872858879062882

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: -25.872859
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.2111695632338497, total energy = -25.872858879061585

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: -25.872859
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.2111694496124983, total energy = -25.872858879063493

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: -25.872859
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.2111694378778317, total energy = -25.872858879064214

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: -25.872859
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.2111693486571307, total energy = -25.872858879063536

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: -25.872859
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.211169387400151, total energy = -25.872858879063113

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: -25.872859
         Iterations: 37
         Function evaluations: 83
Results for this minimization:
  a = 3.2111696686028126, total energy = -25.87285887906225

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: -25.872859
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.2111696377396584, total energy = -25.872858879063582

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: -25.872859
         Iterations: 38
         Function evaluations: 85
Results for this minimization:
  a = 3.211169530451294, total energy = -25.872858879063994

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: -25.872859
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2111695332219807, total energy = -25.872858879065635

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: -25.872859
         Iterations: 37
         Function evaluations: 83
Results for this minimization:
  a = 3.2111695334984707, total energy = -25.872858879062978

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: -25.872859
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.2111695542931535, total energy = -25.87285887906431

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: -0.414431
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 6.024373982101679, total energy = -0.41443076090036157

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: -0.414431
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 6.024373975163327, total energy = -0.41443076090036157

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: -0.414431
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 6.024373970180749, total energy = -0.414430760900362

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: -0.414431
         Iterations: 33
         Function evaluations: 68
Results for this minimization:
  a = 6.024373967573046, total energy = -0.41443076090036224

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: -25.872859
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.2111693862330837, total energy = -25.872858879064125

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: -0.414431
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 6.024373979307711, total energy = -0.4144307609003618

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: -0.414431
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 6.0243739664554585, total energy = -0.41443076090036224

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: -25.872859
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.2111692472535585, total energy = -25.872858879062566

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: -25.872859
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.21116966987028, total energy = -25.872858879063404

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: -25.872859
         Iterations: 39
         Function evaluations: 87
Results for this minimization:
  a = 3.211169545899607, total energy = -25.87285887906316

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: -25.872859
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.211169322254136, total energy = -25.872858879063052

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -25.872859
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.211169333569704, total energy = -25.8728588790634

Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 7.8375, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 7.612500000000001, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 7.74375, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 7.875, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 7.625, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.21116967] Angstroms and c = 4.1950544925805 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.874399
         Iterations: 71
         Function evaluations: 158
Results for this minimization:
  a = 3.22039986591263, c = 5.215353032512308, total energy = -25.87439916455739

Attempting to perform relaxation using initial lattice constant guess of a = [3.21116967] Angstroms and c = 4.457245398366781 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.874399
         Iterations: 69
         Function evaluations: 161
Results for this minimization:
  a = 3.2203997537800095, c = 5.21535338391787, total energy = -25.874399164556866

Attempting to perform relaxation using initial lattice constant guess of a = [3.21116967] Angstroms and c = 4.719436304153062 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.874399
         Iterations: 74
         Function evaluations: 159
Results for this minimization:
  a = 3.2203997465915575, c = 5.215353505135734, total energy = -25.87439916455664

Attempting to perform relaxation using initial lattice constant guess of a = [3.21116967] Angstroms and c = 4.981627209939343 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.874399
         Iterations: 62
         Function evaluations: 138
Results for this minimization:
  a = 3.22039974578054, c = 5.215353520997151, total energy = -25.87439916455689

Attempting to perform relaxation using initial lattice constant guess of a = [3.21116967] Angstroms and c = 5.243818115725624 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.874399
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 3.220399783929015, c = 5.215353847290151, total energy = -25.87439916455626

Attempting to perform relaxation using initial lattice constant guess of a = [3.21116967] Angstroms and c = 5.506009021511905 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.874399
         Iterations: 68
         Function evaluations: 151
Results for this minimization:
  a = 3.2203995927078797, c = 5.215353514714094, total energy = -25.874399164556706

Attempting to perform relaxation using initial lattice constant guess of a = [3.21116967] Angstroms and c = 5.768199927298186 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.874399
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 3.2204001839062135, c = 5.215352921908862, total energy = -25.87439916455444

Attempting to perform relaxation using initial lattice constant guess of a = [3.21116967] Angstroms and c = 6.030390833084467 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.874399
         Iterations: 69
         Function evaluations: 153
Results for this minimization:
  a = 3.2203998830276115, c = 5.21535428977315, total energy = -25.87439916455391

Attempting to perform relaxation using initial lattice constant guess of a = [3.21116967] Angstroms and c = 6.292581738870748 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -25.874399
         Iterations: 76
         Function evaluations: 159
Results for this minimization:
  a = 3.2203999631647022, c = 5.215353591639162, total energy = -25.87439916455627

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

 Final lattice Constants:
   a = 3.22039986591263 Angstroms, c = 5.215353032512308 Angstroms, c/a = 1.619474

 Total energy: -25.87439916455739 eV

 Cohesive energy: -6.468599791139347 eV/atom

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