Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002
Computed model cutoff of 3.999999990463257 Angstroms
Computed isolated atomic energy of 0.0 eV for species Fe
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==============================================================================
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: -17.040684
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.5525920091196923, total energy = -17.040684184988816
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: -17.040684
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.552592015266419, total energy = -17.04068418498881
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: -17.040684
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.5525920083746314, total energy = -17.040684184988812
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: -17.040684
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.552591995894914, total energy = -17.0406841849888
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: -17.040684
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.552592008560898, total energy = -17.04068418498881
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: -17.040684
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.55259200811852, total energy = -17.040684184988812
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: -17.040684
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.552592009305955, total energy = -17.040684184988812
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: -17.040684
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.552592024207115, total energy = -17.040684184988798
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: -17.040684
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.5525920003652587, total energy = -17.04068418498881
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: -17.040684
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.552592006570195, total energy = -17.040684184988812
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: -17.040684
Iterations: 34
Function evaluations: 76
Results for this minimization:
a = 2.5525920085608966, total energy = -17.040684184988816
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: -17.040684
Iterations: 33
Function evaluations: 73
Results for this minimization:
a = 2.552592008560895, total energy = -17.04068418498881
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: -17.040684
Iterations: 32
Function evaluations: 68
Results for this minimization:
a = 2.552592009305954, total energy = -17.040684184988812
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: -17.040684
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.5525920003012295, total energy = -17.04068418498881
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: -17.040684
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.5525919999927282, total energy = -17.04068418498881
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: -17.040684
Iterations: 34
Function evaluations: 75
Results for this minimization:
a = 2.5525920167565337, total energy = -17.040684184988805
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: -17.040684
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.552591997385024, total energy = -17.040684184988805
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: -17.040684
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.5525920090149157, total energy = -17.040684184988812
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: -17.040684
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.5525920078158375, total energy = -17.04068418498881
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: -17.040684
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.5525920085608953, total energy = -17.04068418498881
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: -17.040684
Iterations: 37
Function evaluations: 81
Results for this minimization:
a = 2.552592009631916, total energy = -17.040684184988812
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: -17.040684
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.5525920093059518, total energy = -17.04068418498881
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: -17.040684
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.552592024207115, total energy = -17.0406841849888
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: -17.040684
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.552592011447993, total energy = -17.04068418498881
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: -17.040684
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.552592009305952, total energy = -17.040684184988812
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
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Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 3.3346922367194622 = ([1.30639453] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 3.5431105015144286 = ([1.38804419] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 3.751528766309395 = ([1.46969385] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 3.9599470311043614 = ([1.5513435] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 4.168365295899328 = ([1.63299316] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 4.376783560694294 = ([1.71464282] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 4.585201825489261 = ([1.79629248] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 4.793620090284227 = ([1.87794214] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.55259201] Angstroms and c = 5.002038355079193 = ([1.95959179] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
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Finished with optimization
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Final lattice Constants:
a = [2.55259201] Angstroms, c = [4.1683653] Angstroms, c/a = 1.632993
Total energy: -17.040684184988816 eV
Cohesive energy: -4.260171046247204 eV/atom
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