Element = Lattice = Model = Element: H
Lattice: hcp
Model: MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_000
Computed model cutoff of 3.5999999965727416 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: -0.162924
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.3506303308531686, total energy = -0.16292420644858613
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: -0.162924
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.3506303768081116, total energy = -0.1629242064485869
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: -0.162924
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.3506303812609985, total energy = -0.16292420644858752
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: -0.162924
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.350630368432034, total energy = -0.16292420644858727
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: -0.162924
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.350630375184121, total energy = -0.16292420644858685
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: -0.162924
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.3506303541362294, total energy = -0.16292420644858752
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: -0.162924
Iterations: 37
Function evaluations: 81
Results for this minimization:
a = 2.350630381377414, total energy = -0.16292420644858657
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: -0.162924
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.3506303690373898, total energy = -0.16292420644858707
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: -0.162924
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.350630368292333, total energy = -0.1629242064485873
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: -0.162924
Iterations: 32
Function evaluations: 69
Results for this minimization:
a = 2.3506303537637, total energy = -0.16292420644858727
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: -0.162924
Iterations: 33
Function evaluations: 74
Results for this minimization:
a = 2.350630372669548, total energy = -0.16292420644858763
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: -0.162924
Iterations: 32
Function evaluations: 67
Results for this minimization:
a = 2.350630359584465, total energy = -0.1629242064485875
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: -0.162924
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.3506303690373898, total energy = -0.16292420644858738
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: -0.162924
Iterations: 35
Function evaluations: 77
Results for this minimization:
a = 2.3506303402245976, total energy = -0.16292420644858696
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: -0.162924
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.3506303760514125, total energy = -0.16292420644858724
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: -0.162924
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.350630349380662, total energy = -0.162924206448587
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: -0.162924
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.350630367849952, total energy = -0.16292420644858743
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: -0.162924
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.3506303573958576, total energy = -0.16292420644858718
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: -0.162924
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.3506303834961706, total energy = -0.16292420644858677
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: -0.162924
Iterations: 37
Function evaluations: 81
Results for this minimization:
a = 2.3506303604110133, total energy = -0.1629242064485874
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: -0.162924
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.3506303764879695, total energy = -0.16292420644858763
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: -0.162924
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.350630355440077, total energy = -0.1629242064485874
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.35063037] Angstroms and c = 3.070850659695284 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -0.514217
Iterations: 76
Function evaluations: 161
Results for this minimization:
a = 2.666901113200505, c = 2.177515781328249, total energy = -0.514216645985545
Attempting to perform relaxation using initial lattice constant guess of a = [2.35063037] Angstroms and c = 3.262778825926239 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -0.514217
Iterations: 79
Function evaluations: 163
Results for this minimization:
a = 2.6669010673570503, c = 2.1775158322868062, total energy = -0.5142166459855448
Attempting to perform relaxation using initial lattice constant guess of a = [2.35063037] Angstroms and c = 3.454706992157194 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -0.514217
Iterations: 85
Function evaluations: 177
Results for this minimization:
a = 2.6669012250088078, c = 2.1775156524646473, total energy = -0.5142166459855447
Attempting to perform relaxation using initial lattice constant guess of a = [2.35063037] Angstroms and c = 3.646635158388149 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -3.402677
Iterations: 104
Function evaluations: 236
Results for this minimization:
a = 6.733218299322305, c = 1.1077156165900477, total energy = -3.4026767441762646
Attempting to perform relaxation using initial lattice constant guess of a = [2.35063037] Angstroms and c = 3.838563324619104 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -0.495547
Iterations: 109
Function evaluations: 239
Results for this minimization:
a = 1.8903507046853445, c = 7.096819755770883, total energy = -0.4955471513809635
Attempting to perform relaxation using initial lattice constant guess of a = [2.35063037] Angstroms and c = 4.030491490850059 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -0.495547
Iterations: 98
Function evaluations: 218
Results for this minimization:
a = 1.890350716043113, c = 7.813069196256426, total energy = -0.495547151380963
Attempting to perform relaxation using initial lattice constant guess of a = [2.35063037] Angstroms and c = 4.222419657081014 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -0.495547
Iterations: 99
Function evaluations: 218
Results for this minimization:
a = 1.8903507058188176, c = 7.0574771598223265, total energy = -0.4955471513809643
Attempting to perform relaxation using initial lattice constant guess of a = [2.35063037] Angstroms and c = 4.414347823311969 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -0.495547
Iterations: 86
Function evaluations: 201
Results for this minimization:
a = 1.89035071103442, c = 8.129480715848093, total energy = -0.4955471513809634
Attempting to perform relaxation using initial lattice constant guess of a = [2.35063037] Angstroms and c = 4.606275989542924 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -0.495547
Iterations: 99
Function evaluations: 220
Results for this minimization:
a = 1.89035071471688, c = 7.239091731708257, total energy = -0.49554715138096384