Element = Lattice = Model = Element: Ge
Lattice: hcp
Model: EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001
Computed model cutoff of 3.5322112487256634 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ge

==============================================================================
==============================================================================
 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: -34.501547
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.1939257331192534, total energy = -34.50154686115749

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: -34.501547
         Iterations: 42
         Function evaluations: 87
Results for this minimization:
  a = 3.1939257336314766, total energy = -34.50154686115749

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: -34.501547
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.193925730884075, total energy = -34.50154686115749

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: -34.501547
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.1939257297664954, total energy = -34.501546861157486

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: -34.501547
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.1939257320947982, total energy = -34.5015468611575

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: -34.501547
         Iterations: 40
         Function evaluations: 82
Results for this minimization:
  a = 3.1939257326070245, total energy = -34.5015468611575

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: -34.501547
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.1939257318153977, total energy = -34.50154686115749

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: -34.501547
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.1939257342601195, total energy = -34.50154686115749

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: -34.501547
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.1939257323741947, total energy = -34.50154686115749

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: -34.501547
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.193925733072685, total energy = -34.50154686115749

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: -34.501547
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.1939257306978113, total energy = -34.501546861157486

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: -34.501547
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.1939257302321478, total energy = -34.5015468611575

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: -34.501547
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.193925730884075, total energy = -34.50154686115749

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: -34.501547
         Iterations: 36
         Function evaluations: 74
Results for this minimization:
  a = 3.1939257340156484, total energy = -34.5015468611575

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: -34.501547
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 3.193925733608196, total energy = -34.5015468611575

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: -34.501547
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.1939257299527526, total energy = -34.5015468611575

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: -34.501547
         Iterations: 32
         Function evaluations: 66
Results for this minimization:
  a = 3.193925734609366, total energy = -34.501546861157486

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: -34.501547
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.193925735540688, total energy = -34.501546861157486

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: -34.501547
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.1939257295802244, total energy = -34.50154686115749

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: -34.501547
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.1939257305406494, total energy = -34.50154686115749

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: -34.501547
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.1939257334452122, total energy = -34.5015468611575

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: -34.501547
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.193925734842195, total energy = -34.5015468611575

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.19392573] Angstroms and c = 4.17252710398798 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.501547
         Iterations: 80
         Function evaluations: 166
Results for this minimization:
  a = 3.1939057432138283, c = 5.215724265272495, total energy = -34.501546941630004

Attempting to perform relaxation using initial lattice constant guess of a = [3.19392573] Angstroms and c = 4.433310047987228 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.501547
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 3.1939057362138863, c = 5.21572427899396, total energy = -34.50154694163

Attempting to perform relaxation using initial lattice constant guess of a = [3.19392573] Angstroms and c = 4.6940929919864764 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.501547
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 3.1939057303491944, c = 5.215724300813186, total energy = -34.50154694163

Attempting to perform relaxation using initial lattice constant guess of a = [3.19392573] Angstroms and c = 4.954875935985725 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.501547
         Iterations: 68
         Function evaluations: 146
Results for this minimization:
  a = 3.193905739918014, c = 5.215724279441136, total energy = -34.501546941630004

Attempting to perform relaxation using initial lattice constant guess of a = [3.19392573] Angstroms and c = 5.215658879984973 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.501547
         Iterations: 67
         Function evaluations: 141
Results for this minimization:
  a = 3.1939057403295266, c = 5.215724279851472, total energy = -34.501546941630004

Attempting to perform relaxation using initial lattice constant guess of a = [3.19392573] Angstroms and c = 5.476441823984222 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.501547
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 3.1939057434806277, c = 5.215724273345224, total energy = -34.501546941630004

Attempting to perform relaxation using initial lattice constant guess of a = [3.19392573] Angstroms and c = 5.73722476798347 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.501547
         Iterations: 67
         Function evaluations: 148
Results for this minimization:
  a = 3.1939057394818557, c = 5.2157242840245965, total energy = -34.501546941630004

Attempting to perform relaxation using initial lattice constant guess of a = [3.19392573] Angstroms and c = 5.998007711982718 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.501547
         Iterations: 84
         Function evaluations: 173
Results for this minimization:
  a = 3.193905740807563, c = 5.215724269729954, total energy = -34.501546941630004

Attempting to perform relaxation using initial lattice constant guess of a = [3.19392573] Angstroms and c = 6.258790655981967 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -34.501547
         Iterations: 84
         Function evaluations: 175
Results for this minimization:
  a = 3.193905741838952, c = 5.215724267558233, total energy = -34.50154694163

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

 Final lattice Constants:
   a = 3.1939057432138283 Angstroms, c = 5.215724265272495 Angstroms, c/a = 1.633024

 Total energy: -34.501546941630004 eV

 Cohesive energy: -8.625386735407501 eV/atom

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