Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: MEAM_LAMMPS_ChoiKimSeol_2017_CoCr__MO_410167849923_000
Computed model cutoff of 3.999999990463257 Angstroms
Computed isolated atomic energy of 0.0 eV for species Cr
==============================================================================
==============================================================================
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: -16.160095
Iterations: 39
Function evaluations: 81
Results for this minimization:
a = 2.579513603076342, total energy = -16.160094946042825
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: -16.160095
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.579513605311513, total energy = -16.160094946042822
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: -16.160095
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.5795136177912354, total energy = -16.160094946042822
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: -16.160095
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.5795136024244183, total energy = -16.160094946042822
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: -16.160095
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.579513603355738, total energy = -16.160094946042825
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: -16.160095
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.579513615882026, total energy = -16.160094946042822
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: -16.160095
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.5795136086642745, total energy = -16.16009494604282
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: -16.160095
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.579513607546687, total energy = -16.16009494604282
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: -16.160095
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.579513598978521, total energy = -16.160094946042822
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: -16.160095
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.5795135989785196, total energy = -16.16009494604282
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: -16.160095
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.5795136120170366, total energy = -16.160094946042822
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: -16.160095
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.579513617465273, total energy = -16.16009494604282
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: -16.160095
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.5795136084780097, total energy = -16.160094946042825
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: -16.160095
Iterations: 32
Function evaluations: 68
Results for this minimization:
a = 2.5795136155094953, total energy = -16.160094946042825
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: -16.160095
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.579513602424413, total energy = -16.160094946042822
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: -16.160095
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.579513615183532, total energy = -16.16009494604283
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: -16.160095
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.579513610061258, total energy = -16.160094946042825
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: -16.160095
Iterations: 35
Function evaluations: 77
Results for this minimization:
a = 2.579513620585203, total energy = -16.160094946042822
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: -16.160095
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.579513604455859, total energy = -16.160094946042822
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: -16.160095
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.5795136199798416, total energy = -16.160094946042822
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: -16.160095
Iterations: 37
Function evaluations: 80
Results for this minimization:
a = 2.5795136027969408, total energy = -16.16009494604282
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: -16.160095
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.5795136158354564, total energy = -16.16009494604282
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: -16.160095
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.5795136229135096, total energy = -16.160094946042822
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: -16.160095
Iterations: 36
Function evaluations: 74
Results for this minimization:
a = 2.5795136103173686, total energy = -16.160094946042825
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: -16.160095
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.579513627290725, total energy = -16.160094946042815
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.57951362] Angstroms and c = 3.3698624756061952 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.164441
Iterations: 69
Function evaluations: 145
Results for this minimization:
a = 2.594889409439038, c = 4.163372504015134, total energy = -16.16444149742582
Attempting to perform relaxation using initial lattice constant guess of a = [2.57951362] Angstroms and c = 3.5804788803315826 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.164441
Iterations: 70
Function evaluations: 152
Results for this minimization:
a = 2.5948894390950112, c = 4.16337247843175, total energy = -16.164441497425816
Attempting to perform relaxation using initial lattice constant guess of a = [2.57951362] Angstroms and c = 3.79109528505697 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.164441
Iterations: 67
Function evaluations: 145
Results for this minimization:
a = 2.594889455856088, c = 4.1633724899458775, total energy = -16.164441497425813
Attempting to perform relaxation using initial lattice constant guess of a = [2.57951362] Angstroms and c = 4.001711689782358 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.164441
Iterations: 66
Function evaluations: 141
Results for this minimization:
a = 2.594889423494451, c = 4.163372476566789, total energy = -16.164441497425816
Attempting to perform relaxation using initial lattice constant guess of a = [2.57951362] Angstroms and c = 4.212328094507745 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.164441
Iterations: 64
Function evaluations: 141
Results for this minimization:
a = 2.5948894325436402, c = 4.16337248841452, total energy = -16.164441497425823
Attempting to perform relaxation using initial lattice constant guess of a = [2.57951362] Angstroms and c = 4.422944499233132 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.164441
Iterations: 70
Function evaluations: 150
Results for this minimization:
a = 2.594889420932804, c = 4.1633725037173654, total energy = -16.164441497425823
Attempting to perform relaxation using initial lattice constant guess of a = [2.57951362] Angstroms and c = 4.63356090395852 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.164441
Iterations: 67
Function evaluations: 150
Results for this minimization:
a = 2.5948894173332504, c = 4.163372535605726, total energy = -16.16444149742582
Attempting to perform relaxation using initial lattice constant guess of a = [2.57951362] Angstroms and c = 4.844177308683907 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.164441
Iterations: 73
Function evaluations: 159
Results for this minimization:
a = 2.5948893961335973, c = 4.163372551485416, total energy = -16.164441497425813
Attempting to perform relaxation using initial lattice constant guess of a = [2.57951362] Angstroms and c = 5.054793713409294 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.164441
Iterations: 68
Function evaluations: 148
Results for this minimization:
a = 2.5948894340131394, c = 4.163372515375401, total energy = -16.164441497425816
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.5948894325436402 Angstroms, c = 4.16337248841452 Angstroms, c/a = 1.604451
Total energy: -16.164441497425823 eV
Cohesive energy: -4.041110374356456 eV/atom
==============================================================================
==============================================================================