Element = Lattice = Model = Element: Ga
Lattice: hcp
Model: SW_BereSerra_2006_GaN__MO_861114678890_001
Computed model cutoff of 3.3049831824004796 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ga
==============================================================================
==============================================================================
Starting optimization to find optimum lattice constant 'a' with c/a fixed to
sqrt(8/3)
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==============================================================================
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: -5.748031
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.63683955818415, total energy = -5.748030998866529
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: -5.748031
Iterations: 40
Function evaluations: 83
Results for this minimization:
a = 2.6368395768629846, total energy = -5.748030998866546
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: -5.748031
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.6368395797908306, total energy = -5.748030998866533
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: -5.748031
Iterations: 40
Function evaluations: 84
Results for this minimization:
a = 2.6368395710829704, total energy = -5.748030998866543
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: -5.748031
Iterations: 38
Function evaluations: 77
Results for this minimization:
a = 2.636839571013117, total energy = -5.748030998866548
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: -5.748031
Iterations: 37
Function evaluations: 80
Results for this minimization:
a = 2.6368395673111107, total energy = -5.748030998866538
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: -5.748031
Iterations: 36
Function evaluations: 75
Results for this minimization:
a = 2.6368395702214915, total energy = -5.748030998866537
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: -5.748031
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.6368395612516906, total energy = -5.748030998866532
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: -5.748031
Iterations: 36
Function evaluations: 74
Results for this minimization:
a = 2.636839575320484, total energy = -5.748030998866541
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: -5.748031
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.636839572014288, total energy = -5.748030998866532
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: -5.748031
Iterations: 34
Function evaluations: 70
Results for this minimization:
a = 2.6368395661236717, total energy = -5.748030998866543
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: -5.748031
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.6368395693134516, total energy = -5.748030998866546
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: -5.748031
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.6368395797908306, total energy = -5.748030998866532
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: -5.748031
Iterations: 33
Function evaluations: 69
Results for this minimization:
a = 2.6368395804078313, total energy = -5.748030998866539
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: -5.748031
Iterations: 34
Function evaluations: 71
Results for this minimization:
a = 2.636839575693011, total energy = -5.748030998866545
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: -5.748031
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.636839564424008, total energy = -5.748030998866536
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: -5.748031
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.636839575623161, total energy = -5.748030998866544
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: -5.748031
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.636839561164379, total energy = -5.74803099886653
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: -5.748031
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.636839570943266, total energy = -5.748030998866551
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: -5.748031
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.636839581420644, total energy = -5.748030998866531
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: -5.748031
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.6368395725032308, total energy = -5.748030998866541
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.63683957] Angstroms and c = 3.4447527906081743 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -5.748031
Iterations: 82
Function evaluations: 169
Results for this minimization:
a = 2.6368395710541837, c = 4.305940984680237, total energy = -5.748030998866543
Attempting to perform relaxation using initial lattice constant guess of a = [2.63683957] Angstroms and c = 3.6600498400211854 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -5.748031
Iterations: 73
Function evaluations: 154
Results for this minimization:
a = 2.636839586563804, c = 4.30594095736787, total energy = -5.748030998866536
Attempting to perform relaxation using initial lattice constant guess of a = [2.63683957] Angstroms and c = 3.8753468894341965 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -5.748031
Iterations: 71
Function evaluations: 152
Results for this minimization:
a = 2.636839569182699, c = 4.3059409977176335, total energy = -5.748030998866538
Attempting to perform relaxation using initial lattice constant guess of a = [2.63683957] Angstroms and c = 4.090643938847208 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -5.748031
Iterations: 67
Function evaluations: 144
Results for this minimization:
a = 2.636839584394915, c = 4.305940956336204, total energy = -5.74803099886654
Attempting to perform relaxation using initial lattice constant guess of a = [2.63683957] Angstroms and c = 4.305940988260218 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -5.748031
Iterations: 69
Function evaluations: 148
Results for this minimization:
a = 2.6368395717249964, c = 4.30594099013361, total energy = -5.748030998866547
Attempting to perform relaxation using initial lattice constant guess of a = [2.63683957] Angstroms and c = 4.52123803767323 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -5.748031
Iterations: 69
Function evaluations: 147
Results for this minimization:
a = 2.6368395758294376, c = 4.305940996819852, total energy = -5.748030998866538
Attempting to perform relaxation using initial lattice constant guess of a = [2.63683957] Angstroms and c = 4.73653508708624 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -5.748031
Iterations: 74
Function evaluations: 154
Results for this minimization:
a = 2.636839560707435, c = 4.305941007422119, total energy = -5.748030998866541
Attempting to perform relaxation using initial lattice constant guess of a = [2.63683957] Angstroms and c = 4.951832136499252 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -5.748031
Iterations: 74
Function evaluations: 155
Results for this minimization:
a = 2.6368395886453, c = 4.305940950548754, total energy = -5.7480309988665335
Attempting to perform relaxation using initial lattice constant guess of a = [2.63683957] Angstroms and c = 5.167129185912263 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -5.748031
Iterations: 69
Function evaluations: 153
Results for this minimization:
a = 2.636839555476553, c = 4.305941020635953, total energy = -5.748030998866529
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = [2.63683957] Angstroms, c = [4.30594099] Angstroms, c/a = 1.632993
Total energy: -5.748030998866551 eV
Cohesive energy: -1.4370077497166378 eV/atom
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