Element = Lattice = Model = Element: Ca
Lattice: hcp
Model: MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_001
Computed model cutoff of 6.999999989494702 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ca

==============================================================================
==============================================================================
 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: -6.183794
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.2014938890934035, total energy = -6.18379391393608

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: -6.183794
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.2014938935637476, total energy = -6.183793913936081

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: -6.183794
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.201493874192238, total energy = -6.183793913936081

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: -6.183794
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.201493869349368, total energy = -6.183793913936079

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: -6.183794
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.201493892446165, total energy = -6.18379391393608

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: -6.183794
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2014938902109886, total energy = -6.183793913936079

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: -6.183794
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.201493858918548, total energy = -6.183793913936079

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: -6.183794
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.201493861153722, total energy = -6.183793913936078

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: -6.183794
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.2014938948676033, total energy = -6.1837939139360785

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: -6.183794
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.201493890676649, total energy = -6.183793913936079

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: -6.183794
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.2014938902109864, total energy = -6.1837939139360785

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: -6.183794
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.2014938784763203, total energy = -6.183793913936079

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: -6.183794
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.2014938658103347, total energy = -6.18379391393608

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: -6.183794
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.201493866741658, total energy = -6.183793913936081

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: -6.183794
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.201493878057228, total energy = -6.1837939139360785

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: -6.183794
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.2014938725158575, total energy = -6.18379391393608

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: -6.183794
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.2014938845532024, total energy = -6.1837939139360785

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: -6.183794
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.201493875676533, total energy = -6.183793913936081

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: -6.183794
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.2014938877895474, total energy = -6.183793913936079

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: -6.183794
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.201493890210986, total energy = -6.183793913936078

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: -6.183794
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.2014938778243955, total energy = -6.183793913936079

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: -6.183794
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.2014938768930725, total energy = -6.18379391393608

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: -6.183794
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 3.2014938667416573, total energy = -6.1837939139360785

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: -6.183794
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.2014938688022063, total energy = -6.183793913936079

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: -6.183794
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.201493895053863, total energy = -6.183793913936077

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: -6.183794
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.2014938811305917, total energy = -6.183793913936079

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: -6.183794
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.2014938906766455, total energy = -6.1837939139360785

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: -6.183794
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.201493866792589, total energy = -6.183793913936081

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: -6.183794
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.201493866741655, total energy = -6.1837939139360785

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: -6.183794
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.201493860322807, total energy = -6.183793913936078

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: -6.183794
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.201493874937298, total energy = -6.18379391393608

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: -6.183794
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.2014938902109837, total energy = -6.183793913936077

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: -6.183794
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.2014938761712983, total energy = -6.18379391393608

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: -6.183794
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.201493870237024, total energy = -6.1837939139360785

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: -6.183794
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.2014938666805373, total energy = -6.183793913936079

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: -6.183794
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.201493872515859, total energy = -6.183793913936079

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: -6.183794
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.2014938713982666, total energy = -6.183793913936079

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: -6.183794
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.2014938662177883, total energy = -6.1837939139360785

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: -6.183794
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.201493886439125, total energy = -6.183793913936078

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: -6.183794
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.201493877271422, total energy = -6.18379391393608

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: -6.183794
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.2014938924461545, total energy = -6.18379391393608

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: -6.183794
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.201493890210983, total energy = -6.183793913936077

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: -6.183794
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 3.20149387451238, total energy = -6.18379391393608

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: -6.183794
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.201493889835545, total energy = -6.18379391393608

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: -6.183794
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.201493887789542, total energy = -6.1837939139360785

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: -6.183794
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.201493873004794, total energy = -6.183793913936079

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: -6.183794
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.201493855006989, total energy = -6.183793913936079

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: -6.183794
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.201493862114148, total energy = -6.18379391393608

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: -6.183794
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.2014938667416555, total energy = -6.183793913936079

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.20149389] Angstroms and c = 4.18241410872927 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.184114
         Iterations: 73
         Function evaluations: 159
Results for this minimization:
  a = 3.193958033791075, c = 5.252638944149501, total energy = -6.184113700449293

Attempting to perform relaxation using initial lattice constant guess of a = [3.20149389] Angstroms and c = 4.443814990524849 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.184114
         Iterations: 75
         Function evaluations: 159
Results for this minimization:
  a = 3.193958039115055, c = 5.252638920923072, total energy = -6.1841137004492905

Attempting to perform relaxation using initial lattice constant guess of a = [3.20149389] Angstroms and c = 4.705215872320429 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.184114
         Iterations: 69
         Function evaluations: 151
Results for this minimization:
  a = 3.193958052088175, c = 5.252638955239265, total energy = -6.18411370044929

Attempting to perform relaxation using initial lattice constant guess of a = [3.20149389] Angstroms and c = 4.966616754116009 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.184114
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 3.193958043149174, c = 5.252638934872703, total energy = -6.184113700449291

Attempting to perform relaxation using initial lattice constant guess of a = [3.20149389] Angstroms and c = 5.228017635911589 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.184114
         Iterations: 67
         Function evaluations: 145
Results for this minimization:
  a = 3.1939580491695514, c = 5.2526389688960435, total energy = -6.184113700449291

Attempting to perform relaxation using initial lattice constant guess of a = [3.20149389] Angstroms and c = 5.489418517707168 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.184114
         Iterations: 64
         Function evaluations: 138
Results for this minimization:
  a = 3.193958029516935, c = 5.252638967217562, total energy = -6.184113700449292

Attempting to perform relaxation using initial lattice constant guess of a = [3.20149389] Angstroms and c = 5.750819399502748 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.184114
         Iterations: 70
         Function evaluations: 148
Results for this minimization:
  a = 3.1939580381357224, c = 5.252638937167747, total energy = -6.184113700449292

Attempting to perform relaxation using initial lattice constant guess of a = [3.20149389] Angstroms and c = 6.012220281298328 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.184114
         Iterations: 72
         Function evaluations: 154
Results for this minimization:
  a = 3.1939580481223864, c = 5.2526389228321175, total energy = -6.1841137004492905

Attempting to perform relaxation using initial lattice constant guess of a = [3.20149389] Angstroms and c = 6.273621163093908 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -6.184114
         Iterations: 65
         Function evaluations: 145
Results for this minimization:
  a = 3.1939580536416545, c = 5.252638989798709, total energy = -6.184113700449291

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

 Final lattice Constants:
   a = 3.193958033791075 Angstroms, c = 5.252638944149501 Angstroms, c/a = 1.644555

 Total energy: -6.184113700449293 eV

 Cohesive energy: -1.5460284251123233 eV/atom

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