Element = Lattice = Model = Element: As
Lattice: hcp
Model: Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_000
Computed model cutoff of 3.650000095963486 Angstroms
Computed isolated atomic energy of 0.0 eV for species As

==============================================================================
==============================================================================
 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: -10.507026
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.987493225932125, total energy = -10.507026152460185

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: -10.507026
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9874932287260885, total energy = -10.50702615246018

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: -10.507026
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.9874932151287794, total energy = -10.507026152460185

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: -10.507026
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.9874932214734207, total energy = -10.507026152460186

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: -10.507026
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.9874932213919276, total energy = -10.507026152460195

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: -10.507026
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.987493211403491, total energy = -10.507026152460194

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: -10.507026
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.987493213359267, total energy = -10.507026152460194

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: -10.507026
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.9874932281672955, total energy = -10.507026152460194

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: -10.507026
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.9874932199716593, total energy = -10.507026152460202

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: -10.507026
         Iterations: 37
         Function evaluations: 76
Results for this minimization:
  a = 2.9874932350241594, total energy = -10.507026152460197

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: -10.507026
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.987493220763281, total energy = -10.507026152460197

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: -10.507026
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.987493216269649, total energy = -10.507026152460199

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: -10.507026
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.9874932169914246, total energy = -10.507026152460199

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: -10.507026
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.9874932329170405, total energy = -10.507026152460194

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: -10.507026
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.9874932169914246, total energy = -10.50702615246019

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: -10.507026
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 2.987493224674836, total energy = -10.507026152460202

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: -10.507026
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.9874932181090124, total energy = -10.507026152460204

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: -10.507026
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.9874932393431664, total energy = -10.507026152460192

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: -10.507026
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.9874932259321207, total energy = -10.507026152460199

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: -10.507026
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.987493222858756, total energy = -10.507026152460197

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: -10.507026
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.9874932355247426, total energy = -10.507026152460199

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: -10.507026
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.9874932401580723, total energy = -10.507026152460202

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: -10.507026
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.9874932169914246, total energy = -10.507026152460213

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.98749322] Angstroms and c = 3.9028447955492345 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.694156
         Iterations: 78
         Function evaluations: 159
Results for this minimization:
  a = 2.886702972276964, c = 5.14526343000864, total energy = -10.69415592114227

Attempting to perform relaxation using initial lattice constant guess of a = [2.98749322] Angstroms and c = 4.146772595271061 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.694156
         Iterations: 72
         Function evaluations: 149
Results for this minimization:
  a = 2.8867029645331224, c = 5.1452634212810295, total energy = -10.694155921142276

Attempting to perform relaxation using initial lattice constant guess of a = [2.98749322] Angstroms and c = 4.390700394992888 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.694156
         Iterations: 76
         Function evaluations: 157
Results for this minimization:
  a = 2.88670296597024, c = 5.145263391231207, total energy = -10.694155921142272

Attempting to perform relaxation using initial lattice constant guess of a = [2.98749322] Angstroms and c = 4.634628194714715 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.694156
         Iterations: 68
         Function evaluations: 143
Results for this minimization:
  a = 2.8867029550742758, c = 5.145263425790278, total energy = -10.69415592114227

Attempting to perform relaxation using initial lattice constant guess of a = [2.98749322] Angstroms and c = 4.8785559944365415 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.694156
         Iterations: 75
         Function evaluations: 155
Results for this minimization:
  a = 2.8867029511298545, c = 5.145263416186293, total energy = -10.694155921142276

Attempting to perform relaxation using initial lattice constant guess of a = [2.98749322] Angstroms and c = 5.122483794158368 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.694156
         Iterations: 68
         Function evaluations: 144
Results for this minimization:
  a = 2.886702965657074, c = 5.145263415629602, total energy = -10.694155921142276

Attempting to perform relaxation using initial lattice constant guess of a = [2.98749322] Angstroms and c = 5.366411593880195 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.694156
         Iterations: 75
         Function evaluations: 154
Results for this minimization:
  a = 2.8867029576255776, c = 5.145263465444578, total energy = -10.694155921142277

Attempting to perform relaxation using initial lattice constant guess of a = [2.98749322] Angstroms and c = 5.610339393602022 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.694156
         Iterations: 78
         Function evaluations: 160
Results for this minimization:
  a = 2.886702949821624, c = 5.145263473942327, total energy = -10.694155921142276

Attempting to perform relaxation using initial lattice constant guess of a = [2.98749322] Angstroms and c = 5.854267193323849 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -10.694156
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 2.886702976186071, c = 5.145263413842678, total energy = -10.694155921142277

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

 Final lattice Constants:
   a = 2.8867029576255776 Angstroms, c = 5.145263465444578 Angstroms, c/a = 1.782401

 Total energy: -10.694155921142277 eV

 Cohesive energy: -2.6735389802855694 eV/atom

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