Element = Lattice = Model = Element: Ar
Lattice: hcp
Model: LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001
Computed model cutoff of 8.49999800309542 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ar

==============================================================================
==============================================================================
 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: -0.283261
         Iterations: 42
         Function evaluations: 87
Results for this minimization:
  a = 3.741624119970953, total energy = -0.28326082748046816

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: -0.283261
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.7416241090279057, total energy = -0.2832608274804676

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: -0.283261
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.7416241094470024, total energy = -0.28326082748046755

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: -0.283261
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.7416241198778257, total energy = -0.28326082748046755

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: -0.283261
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.741624120622879, total energy = -0.28326082748046727

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: -0.283261
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.741624116897585, total energy = -0.2832608274804675

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: -0.283261
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.7416240971535437, total energy = -0.2832608274804674

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: -0.283261
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.74162411224097, total energy = -0.2832608274804677

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: -0.283261
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.7416241199709517, total energy = -0.28326082748046805

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: -0.283261
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7416241222294064, total energy = -0.28326082748046744

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: -0.283261
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.7416241093422284, total energy = -0.28326082748046766

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: -0.283261
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7416241094469993, total energy = -0.2832608274804674

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: -0.283261
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.741624110378325, total energy = -0.28326082748046766

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: -0.283261
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.7416241304017626, total energy = -0.2832608274804675

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: -0.283261
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.7416241198778195, total energy = -0.28326082748046794

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: -0.283261
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.741624115081504, total energy = -0.2832608274804676

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: -0.283261
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.741624125093224, total energy = -0.2832608274804674

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: -0.283261
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.7416241294704378, total energy = -0.28326082748046744

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: -0.283261
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.74162412174046, total energy = -0.2832608274804675

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: -0.283261
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.7416241102851924, total energy = -0.2832608274804675

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: -0.283261
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.7416240971535446, total energy = -0.28326082748046727

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: -0.283261
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.7416241089988036, total energy = -0.2832608274804675

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: -0.283261
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.74162411224097, total energy = -0.2832608274804676

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: -0.283261
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.741624115628656, total energy = -0.28326082748046816

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: -0.283261
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.741624119877815, total energy = -0.2832608274804677

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: -0.283261
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.741624133195728, total energy = -0.283260827480467

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: -0.283261
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.7416241170838465, total energy = -0.2832608274804675

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: -0.283261
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.741624122252688, total energy = -0.2832608274804672

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: -0.283261
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.74162411028519, total energy = -0.28326082748046744

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: -0.283261
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.7416241195052846, total energy = -0.2832608274804674

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: -0.283261
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.741624109447003, total energy = -0.28326082748046727

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: -0.283261
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7416241217404584, total energy = -0.28326082748046766

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: -0.283261
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.7416241171304137, total energy = -0.28326082748046766

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: -0.283261
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.7416241198778124, total energy = -0.2832608274804677

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: -0.283261
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7416241206228724, total energy = -0.28326082748046716

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: -0.283261
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7416241119382914, total energy = -0.2832608274804676

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: -0.283261
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.7416241198778124, total energy = -0.28326082748046777

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: -0.283261
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.7416241094470024, total energy = -0.28326082748046744

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: -0.283261
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.7416241247206896, total energy = -0.28326082748046755

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: -0.283261
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.741624109982512, total energy = -0.28326082748046744

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: -0.283261
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.741624140739436, total energy = -0.28326082748046716

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: -0.283261
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.741624119970945, total energy = -0.28326082748046766

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: -0.283261
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.741624128888361, total energy = -0.2832608274804673

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: -0.283261
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.741624099371254, total energy = -0.28326082748046755

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: -0.283261
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.741624121740456, total energy = -0.28326082748046755

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: -0.283261
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.741624109027901, total energy = -0.28326082748046755

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: -0.283261
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.7416241090279034, total energy = -0.2832608274804676

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: -0.283261
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.741624125512317, total energy = -0.28326082748046727

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: -0.283261
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.7416241154074656, total energy = -0.2832608274804675

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: -0.283261
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.741624108119863, total energy = -0.2832608274804672

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: -0.283261
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.7416241287486556, total energy = -0.2832608274804674

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: -0.283261
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.741624113466239, total energy = -0.2832608274804675

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: -0.283261
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.7416241209721193, total energy = -0.2832608274804675

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: -0.283261
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.7416241042781655, total energy = -0.28326082748046744

Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.741624088020752, total energy = -0.28326082748046705

Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.7416240893304273, total energy = -0.28326082748046727

Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.741624119691547, total energy = -0.28326082748046755

Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.741624118410982, total energy = -0.2832608274804675

Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.7416241149476295, total energy = -0.2832608274804676

Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.7416241188533483, total energy = -0.2832608274804674

Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 3.7416241139173425, total energy = -0.2832608274804673

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.74162412] Angstroms and c = 4.888037281716792 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 3.742230560104418, c = 6.108079064112439, total energy = -0.2832611366690641

Attempting to perform relaxation using initial lattice constant guess of a = [3.74162412] Angstroms and c = 5.193539611824091 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 74
         Function evaluations: 160
Results for this minimization:
  a = 3.7422305514110557, c = 6.108079066670947, total energy = -0.2832611366690642

Attempting to perform relaxation using initial lattice constant guess of a = [3.74162412] Angstroms and c = 5.499041941931391 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 3.742230556879694, c = 6.108079158338522, total energy = -0.2832611366690635

Attempting to perform relaxation using initial lattice constant guess of a = [3.74162412] Angstroms and c = 5.80454427203869 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 68
         Function evaluations: 145
Results for this minimization:
  a = 3.7422305486714103, c = 6.108079040058884, total energy = -0.28326113666906383

Attempting to perform relaxation using initial lattice constant guess of a = [3.74162412] Angstroms and c = 6.11004660214599 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 64
         Function evaluations: 142
Results for this minimization:
  a = 3.7422305484296476, c = 6.1080790922613275, total energy = -0.2832611366690639

Attempting to perform relaxation using initial lattice constant guess of a = [3.74162412] Angstroms and c = 6.415548932253289 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 3.7422305535327287, c = 6.108079041102224, total energy = -0.2832611366690638

Attempting to perform relaxation using initial lattice constant guess of a = [3.74162412] Angstroms and c = 6.7210512623605885 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 71
         Function evaluations: 150
Results for this minimization:
  a = 3.742230551038448, c = 6.108079086064276, total energy = -0.28326113666906394

Attempting to perform relaxation using initial lattice constant guess of a = [3.74162412] Angstroms and c = 7.026553592467888 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 3.7422305454233307, c = 6.108079086377491, total energy = -0.28326113666906383

Attempting to perform relaxation using initial lattice constant guess of a = [3.74162412] Angstroms and c = 7.332055922575187 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.283261
         Iterations: 74
         Function evaluations: 156
Results for this minimization:
  a = 3.7422305594409644, c = 6.108079110283818, total energy = -0.28326113666906383

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

 Final lattice Constants:
   a = 3.7422305514110557 Angstroms, c = 6.108079066670947 Angstroms, c/a = 1.632203

 Total energy: -0.2832611366690642 eV

 Cohesive energy: -0.07081528416726605 eV/atom

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