Element = Lattice = Model = Element: Si Lattice: hcp Model: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_001 Computed model cutoff of 4.499999959208102 Angstroms Computed isolated atomic energy of 0.0 eV for species Si ============================================================================== ============================================================================== 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: -15.684015 Iterations: 42 Function evaluations: 86 Results for this minimization: a = 2.8314971289597497, total energy = -15.684014704273384 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: -15.684015 Iterations: 42 Function evaluations: 88 Results for this minimization: a = 2.8314971304964285, total energy = -15.684014704273379 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: -15.684015 Iterations: 41 Function evaluations: 84 Results for this minimization: a = 2.8314971299842, total energy = -15.684014704273388 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: -15.684015 Iterations: 39 Function evaluations: 79 Results for this minimization: a = 2.831497130059877, total energy = -15.684014704273382 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: -15.684015 Iterations: 44 Function evaluations: 91 Results for this minimization: a = 2.8314971290994473, total energy = -15.684014704273388 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: -15.684015 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.8314971279352914, total energy = -15.684014704273382 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: -15.684015 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.831497126910836, total energy = -15.684014704273377 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: -15.684015 Iterations: 37 Function evaluations: 75 Results for this minimization: a = 2.8314971305662766, total energy = -15.684014704273377 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: -15.684015 Iterations: 39 Function evaluations: 79 Results for this minimization: a = 2.8314971279352927, total energy = -15.68401470427338 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: -15.684015 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8314971290994433, total energy = -15.68401470427338 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: -15.684015 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.831497130496429, total energy = -15.68401470427338 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: -15.684015 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8314971313578985, total energy = -15.684014704273377 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: -15.684015 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.8314971299842, total energy = -15.68401470427338 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: -15.684015 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8314971304353085, total energy = -15.684014704273379 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: -15.684015 Iterations: 33 Function evaluations: 67 Results for this minimization: a = 2.831497129547642, total energy = -15.684014704273386 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: -15.684015 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.83149712816812, total energy = -15.684014704273382 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: -15.684015 Iterations: 35 Function evaluations: 71 Results for this minimization: a = 2.831497128959745, total energy = -15.684014704273388 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: -15.684015 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.831497128936462, total energy = -15.684014704273375 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: -15.684015 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.8314971279352896, total energy = -15.684014704273382 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: -15.684015 Iterations: 35 Function evaluations: 71 Results for this minimization: a = 2.8314971304178473, total energy = -15.684014704273382 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: -15.684015 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.831497129029592, total energy = -15.684014704273388 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: -0.446214 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.8936046123504644, total energy = -0.44621412133749155 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: -0.446214 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.8936046101152897, total energy = -0.44621412133749155 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: -0.446214 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.893604610860348, total energy = -0.44621412133749155 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: -0.446214 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.8936046123504644, total energy = -0.44621412133749155 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.446214 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.893604616820812, total energy = -0.44621412133749155 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -15.684015 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 2.8314971290994397, total energy = -15.68401470427338 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -15.684015 Iterations: 39 Function evaluations: 80 Results for this minimization: a = 2.8314971272775438, total energy = -15.684014704273373 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 4.7250000000000005, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.83149713] Angstroms and c = 3.6990523608620296 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.260569 Iterations: 75 Function evaluations: 161 Results for this minimization: a = 3.077144668682849, c = 3.3968995919917777, total energy = -17.260568824804874 Attempting to perform relaxation using initial lattice constant guess of a = [2.83149713] Angstroms and c = 3.9302431334159063 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.260569 Iterations: 76 Function evaluations: 154 Results for this minimization: a = 3.0771446731073793, c = 3.396899560919768, total energy = -17.260568824804864 Attempting to perform relaxation using initial lattice constant guess of a = [2.83149713] Angstroms and c = 4.161433905969783 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -18.144794 Iterations: 87 Function evaluations: 178 Results for this minimization: a = 3.4819214428522067, c = 2.6324721091891954, total energy = -18.144794384311282 Attempting to perform relaxation using initial lattice constant guess of a = [2.83149713] Angstroms and c = 4.39262467852366 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -18.144794 Iterations: 84 Function evaluations: 177 Results for this minimization: a = 3.4819214727653476, c = 2.632472095072531, total energy = -18.144794384311272 Attempting to perform relaxation using initial lattice constant guess of a = [2.83149713] Angstroms and c = 4.623815451077537 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -18.144794 Iterations: 104 Function evaluations: 212 Results for this minimization: a = 3.4819214585314597, c = 2.6324721114541716, total energy = -18.14479438431128 Attempting to perform relaxation using initial lattice constant guess of a = [2.83149713] Angstroms and c = 4.855006223631413 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.761742 Iterations: 69 Function evaluations: 154 Results for this minimization: a = 2.589564920781079, c = 5.290923441586228, total energy = -15.761741869217813 Attempting to perform relaxation using initial lattice constant guess of a = [2.83149713] Angstroms and c = 5.08619699618529 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.761742 Iterations: 76 Function evaluations: 162 Results for this minimization: a = 2.5895649414219504, c = 5.290923391008217, total energy = -15.76174186921781 Attempting to perform relaxation using initial lattice constant guess of a = [2.83149713] Angstroms and c = 5.317387768739167 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.761742 Iterations: 79 Function evaluations: 168 Results for this minimization: a = 2.589564933176063, c = 5.290923415028485, total energy = -15.761741869217808 Attempting to perform relaxation using initial lattice constant guess of a = [2.83149713] Angstroms and c = 5.548578541293043 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -18.144794 Iterations: 87 Function evaluations: 170 Results for this minimization: a = 3.481921453229492, c = 2.632472104676835, total energy = -18.144794384311282 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.4819214428522067 Angstroms, c = 2.6324721091891954 Angstroms, c/a = 0.756040 Total energy: -18.144794384311282 eV Cohesive energy: -4.536198596077821 eV/atom ============================================================================== ==============================================================================