Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
Computed model cutoff of 5.388188462331904 Angstroms
Computed isolated atomic energy of 0.0 eV for species Mo

==============================================================================
==============================================================================
 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: -51.115419
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.207709813117984, total energy = -51.11541925979151

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: -51.115419
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.2077097932400656, total energy = -51.115419259791544

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: -51.115419
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.2077098003937863, total energy = -51.11541925979154

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: -51.115419
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.207709835004065, total energy = -51.11541925979145

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: -51.115419
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.20770979835652, total energy = -51.11541925979156

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: -51.115419
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.2077098059467977, total energy = -51.11541925979152

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: -51.115419
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.207709821127355, total energy = -51.11541925979158

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: -51.115419
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.207709800626617, total energy = -51.115419259791565

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: -51.115419
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.2077098131179813, total energy = -51.11541925979153

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: -51.115419
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 2.207709819823504, total energy = -51.115419259791565

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: -51.115419
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.20770979821682, total energy = -51.115419259791516

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: -51.115419
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.20770979821682, total energy = -51.11541925979149

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: -51.115419
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.2077098209410906, total energy = -51.11541925979148

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: -51.115419
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.2077098055422537, total energy = -51.11541925979156

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: -51.115419
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.207709806831553, total energy = -51.11541925979153

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: -51.115419
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.2077097988862073, total energy = -51.11541925979156

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: -51.115419
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.2077098071575145, total energy = -51.11541925979153

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: -51.115419
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.207709790673107, total energy = -51.115419259791516

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: -51.115419
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.2077098071575145, total energy = -51.115419259791544

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: -51.115419
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.207709793397224, total energy = -51.11541925979155

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: -51.115419
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.20770979928784, total energy = -51.11541925979147

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: -51.115419
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.207709807361241, total energy = -51.115419259791565

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: -51.115419
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.207709800451994, total energy = -51.11541925979156

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: -51.115419
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.207709793286626, total energy = -51.115419259791544

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: -51.115419
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.207709807157515, total energy = -51.115419259791565

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: -51.115419
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.2077098093926923, total energy = -51.11541925979147

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: -51.115419
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.2077098055742654, total energy = -51.11541925979156

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: -51.115419
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.2077098065201426, total energy = -51.115419259791565

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: -51.115419
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.2077097983215888, total energy = -51.11541925979153

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: -51.115419
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.2077097851783023, total energy = -51.11541925979153

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: -51.115419
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 2.207709784503097, total energy = -51.11541925979155

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: -51.115419
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.207709814535333, total energy = -51.115419259791544

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: -51.115419
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.2077098209410906, total energy = -51.11541925979146

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: -51.115419
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.207709805999178, total energy = -51.11541925979152

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: -51.115419
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.207709822105242, total energy = -51.11541925979155

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: -51.115419
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 2.2077098005858735, total energy = -51.11541925979156

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: -51.115419
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 2.2077098211739163, total energy = -51.11541925979154

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.20770982] Angstroms and c = 2.8841400330096754 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -51.133483
         Iterations: 70
         Function evaluations: 152
Results for this minimization:
  a = 2.2197770407221986, c = 3.5638377494359563, total energy = -51.133483393035945

Attempting to perform relaxation using initial lattice constant guess of a = [2.20770982] Angstroms and c = 3.06439878507278 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -51.133483
         Iterations: 66
         Function evaluations: 143
Results for this minimization:
  a = 2.2197770354922772, c = 3.5638378377213904, total energy = -51.13348339303593

Attempting to perform relaxation using initial lattice constant guess of a = [2.20770982] Angstroms and c = 3.2446575371358843 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -51.133483
         Iterations: 66
         Function evaluations: 139
Results for this minimization:
  a = 2.2197770157889405, c = 3.5638378082455384, total energy = -51.13348339303594

Attempting to perform relaxation using initial lattice constant guess of a = [2.20770982] Angstroms and c = 3.424916289198989 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -51.133483
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.219777033990308, c = 3.5638377602197306, total energy = -51.13348339303598

Attempting to perform relaxation using initial lattice constant guess of a = [2.20770982] Angstroms and c = 3.6051750412620933 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -51.133483
         Iterations: 63
         Function evaluations: 138
Results for this minimization:
  a = 2.219777023297075, c = 3.563837770642469, total energy = -51.133483393035974

Attempting to perform relaxation using initial lattice constant guess of a = [2.20770982] Angstroms and c = 3.785433793325198 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -51.133483
         Iterations: 66
         Function evaluations: 143
Results for this minimization:
  a = 2.219777027584104, c = 3.563837772308126, total energy = -51.133483393035974

Attempting to perform relaxation using initial lattice constant guess of a = [2.20770982] Angstroms and c = 3.9656925453883023 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -51.133483
         Iterations: 69
         Function evaluations: 148
Results for this minimization:
  a = 2.2197770686531357, c = 3.5638377305109072, total energy = -51.13348339303592

Attempting to perform relaxation using initial lattice constant guess of a = [2.20770982] Angstroms and c = 4.145951297451407 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -51.133483
         Iterations: 77
         Function evaluations: 161
Results for this minimization:
  a = 2.2197770375730546, c = 3.5638377309695555, total energy = -51.133483393035974

Attempting to perform relaxation using initial lattice constant guess of a = [2.20770982] Angstroms and c = 4.326210049514511 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -51.133483
         Iterations: 77
         Function evaluations: 163
Results for this minimization:
  a = 2.2197770364509335, c = 3.5638377762408124, total energy = -51.13348339303597

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

 Final lattice Constants:
   a = 2.219777033990308 Angstroms, c = 3.5638377602197306 Angstroms, c/a = 1.605494

 Total energy: -51.13348339303598 eV

 Cohesive energy: -12.783370848258995 eV/atom

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