Element = Lattice = Model = Element: C
Lattice: hcp
Model: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000
Computed model cutoff of 2.198491069600024 Angstroms
Computed isolated atomic energy of 0.0 eV for species C
==============================================================================
==============================================================================
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: -6.043220
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.054383275005969, total energy = -6.04322038053643
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: -6.043220
Iterations: 40
Function evaluations: 84
Results for this minimization:
a = 2.0543832763214596, total energy = -6.0432203805364235
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: -6.043220
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.0543832768453285, total energy = -6.0432203805364235
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: -6.043220
Iterations: 38
Function evaluations: 79
Results for this minimization:
a = 2.0543832758674436, total energy = -6.043220380536428
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: -6.043220
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.054383277543822, total energy = -6.043220380536426
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: -6.043220
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.054383276309819, total energy = -6.043220380536428
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: -6.043220
Iterations: 35
Function evaluations: 72
Results for this minimization:
a = 2.0543832761468366, total energy = -6.0432203805364315
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: -6.043220
Iterations: 33
Function evaluations: 67
Results for this minimization:
a = 2.0543832747498527, total energy = -6.043220380536431
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: -6.043220
Iterations: 31
Function evaluations: 65
Results for this minimization:
a = 2.0543832750059665, total energy = -6.043220380536429
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: -6.043220
Iterations: 32
Function evaluations: 67
Results for this minimization:
a = 2.054383276682347, total energy = -6.043220380536431
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: -6.043220
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.0543832763214596, total energy = -6.043220380536427
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: 32
Function evaluations: 95
Results for this minimization:
a = 2.375, 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: 32
Function evaluations: 95
Results for this minimization:
a = 2.5, total energy = 0.0
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: 32
Function evaluations: 95
Results for this minimization:
a = 2.625, 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: 32
Function evaluations: 95
Results for this minimization:
a = 2.75, 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: 32
Function evaluations: 95
Results for this minimization:
a = 2.875, total energy = 0.0
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: 95
Results for this minimization:
a = 3.0, total energy = 0.0
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
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.05438328] Angstroms and c = 2.6838350734223884 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.560327
Iterations: 84
Function evaluations: 167
Results for this minimization:
a = 2.374975627858603, c = 2.1863341778998957, total energy = -14.56032660362726
Attempting to perform relaxation using initial lattice constant guess of a = [2.05438328] Angstroms and c = 2.8515747655112875 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.560327
Iterations: 79
Function evaluations: 162
Results for this minimization:
a = 2.374975621881192, c = 2.1863341809058765, total energy = -14.560326603627257
Attempting to perform relaxation using initial lattice constant guess of a = [2.05438328] Angstroms and c = 3.0193144576001867 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.560327
Iterations: 82
Function evaluations: 167
Results for this minimization:
a = 2.374975622649732, c = 2.1863341818909605, total energy = -14.56032660362726
Attempting to perform relaxation using initial lattice constant guess of a = [2.05438328] Angstroms and c = 3.187054149689086 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.560327
Iterations: 82
Function evaluations: 170
Results for this minimization:
a = 2.3749756161099826, c = 2.186334179122692, total energy = -14.560326603627258
Attempting to perform relaxation using initial lattice constant guess of a = [2.05438328] Angstroms and c = 3.354793841777985 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -13.407317
Iterations: 75
Function evaluations: 180
Results for this minimization:
a = 1.8282114640299498, c = 3.874652728646028, total energy = -13.407316826640175
Attempting to perform relaxation using initial lattice constant guess of a = [2.05438328] Angstroms and c = 3.522533533866884 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -13.407317
Iterations: 85
Function evaluations: 188
Results for this minimization:
a = 1.8282114596252472, c = 4.006804709152587, total energy = -13.407316826640175
Attempting to perform relaxation using initial lattice constant guess of a = [2.05438328] Angstroms and c = 3.6902732259557833 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -13.407317
Iterations: 98
Function evaluations: 225
Results for this minimization:
a = 1.8282114588032403, c = 4.120897176906865, total energy = -13.40731682664018
Attempting to perform relaxation using initial lattice constant guess of a = [2.05438328] Angstroms and c = 3.8580129180446825 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -13.407317
Iterations: 85
Function evaluations: 210
Results for this minimization:
a = 1.8282114598854486, c = 4.433577457289069, total energy = -13.407316826640177
Attempting to perform relaxation using initial lattice constant guess of a = [2.05438328] Angstroms and c = 4.025752610133582 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -13.407317
Iterations: 86
Function evaluations: 217
Results for this minimization:
a = 1.8282114575655788, c = 4.826056767728849, total energy = -13.407316826640175