Element = Lattice = Model = Element: H
Lattice: hcp
Model: EAM_Dynamo_BonnyTerentyev_2014EAM1_W__MO_292520929154_000
Computed model cutoff of 2.9999654112011407 Angstroms
Computed isolated atomic energy of 0.0 eV for species H
==============================================================================
==============================================================================
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: 0.000000
Iterations: 39
Function evaluations: 110
Results for this minimization:
a = 3.350000000000005, total energy = 0.0
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: 0.000000
Iterations: 40
Function evaluations: 113
Results for this minimization:
a = 3.768749999999999, total energy = 0.0
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: 0.000000
Iterations: 39
Function evaluations: 111
Results for this minimization:
a = 3.1875, total energy = 0.0
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: 0.000000
Iterations: 39
Function evaluations: 111
Results for this minimization:
a = 3.5062500000000094, total energy = 0.0
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: 0.000000
Iterations: 38
Function evaluations: 108
Results for this minimization:
a = 3.225000000000004, total energy = 0.0
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: 0.000000
Iterations: 38
Function evaluations: 108
Results for this minimization:
a = 3.4937500000000026, total energy = 0.0
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: 0.000000
Iterations: 37
Function evaluations: 106
Results for this minimization:
a = 3.0625, total energy = 0.0
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: 0.000000
Iterations: 37
Function evaluations: 106
Results for this minimization:
a = 3.28125, total energy = 0.0
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: -0.000000
Iterations: 37
Function evaluations: 81
Results for this minimization:
a = 3.0006196895614297, total energy = -5.255047983335481e-11
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: 0.000000
Iterations: 36
Function evaluations: 103
Results for this minimization:
a = 3.293750000000002, total energy = 0.0
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: 0.000000
Iterations: 36
Function evaluations: 104
Results for this minimization:
a = 3.0375000000000005, total energy = 0.0
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: 0.000000
Iterations: 36
Function evaluations: 104
Results for this minimization:
a = 3.206249999999998, total energy = 0.0
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: -0.000000
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 3.0006196895847097, total energy = -5.255047983335473e-11
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: 0.000000
Iterations: 34
Function evaluations: 99
Results for this minimization:
a = 3.0187500000000007, total energy = 0.0
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: 0.000000
Iterations: 33
Function evaluations: 96
Results for this minimization:
a = 3.0250000000000004, total energy = 0.0
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: -0.000000
Iterations: 33
Function evaluations: 73
Results for this minimization:
a = 3.000619689567248, total energy = -5.255047983335481e-11
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: -0.000000
Iterations: 32
Function evaluations: 71
Results for this minimization:
a = 3.0006196895381434, total energy = -5.255047983335478e-11
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: 0.000000
Iterations: 32
Function evaluations: 95
Results for this minimization:
a = 3.125, total energy = 0.0
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: 0.000000
Iterations: 32
Function evaluations: 95
Results for this minimization:
a = 3.25, total energy = 0.0
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: 0.000000
Iterations: 32
Function evaluations: 95
Results for this minimization:
a = 3.375, total energy = 0.0
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: 0.000000
Iterations: 32
Function evaluations: 95
Results for this minimization:
a = 3.5, total energy = 0.0