Element = Lattice = Model = Element: Te Lattice: hcp Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 Computed model cutoff of 4.556732927821608 Angstroms Computed isolated atomic energy of 0.0 eV for species Te ============================================================================== ============================================================================== 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: -8.676004 Iterations: 43 Function evaluations: 89 Results for this minimization: a = 3.6359433557838243, total energy = -8.676003898818674 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: -8.676004 Iterations: 42 Function evaluations: 88 Results for this minimization: a = 3.6359433670761057, total energy = -8.676003898818674 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: -8.676004 Iterations: 41 Function evaluations: 85 Results for this minimization: a = 3.6359433587640524, total energy = -8.676003898818676 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: -8.676004 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.6359433591365917, total energy = -8.676003898818667 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: -8.676004 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 3.635943366587168, total energy = -8.67600389881867 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: -8.676004 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.635943359881642, total energy = -8.676003898818681 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: -8.676004 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 3.6359433703124515, total energy = -8.676003898818664 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: -8.676004 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 3.6359433557954617, total energy = -8.676003898818673 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: -8.676004 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 3.635943359136585, total energy = -8.676003898818678 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: -8.676004 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.6359433685953277, total energy = -8.676003898818674 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: -8.676004 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 3.6359433669713335, total energy = -8.676003898818678 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: -8.676004 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.635943363717522, total energy = -8.676003898818669 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: -8.676004 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.6359433587640524, total energy = -8.676003898818673 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: -8.676004 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 3.6359433603705864, total energy = -8.67600389881867 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: -8.676004 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.6359433673322235, total energy = -8.67600389881867 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: -8.676004 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 3.6359433644916854, total energy = -8.676003898818669 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: -8.676004 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 3.6359433663077665, total energy = -8.676003898818673 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: -8.676004 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 3.635943354747724, total energy = -8.676003898818665 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: -8.676004 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 3.6359433544334046, total energy = -8.676003898818664 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: -8.676004 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.635943374410272, total energy = -8.676003898818658 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: -8.676004 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 3.6359433592297137, total energy = -8.676003898818667 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: -8.676004 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 3.635943366680294, total energy = -8.676003898818669 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: -8.676004 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 3.6359433559700847, total energy = -8.676003898818667 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: -8.676004 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.635943365050479, total energy = -8.676003898818673 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: -8.676004 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 3.635943355597554, total energy = -8.676003898818667 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: -8.676004 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.6359433640027428, total energy = -8.67600389881868 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: -8.676004 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 3.635943373938788, total energy = -8.676003898818665 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: -8.676004 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.6359433592297137, total energy = -8.676003898818678 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: -8.676004 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.635943362466058, total energy = -8.67600389881867 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -8.676004 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.635943369066807, total energy = -8.676003898818669 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.63594336] Angstroms and c = 4.749976514864367 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -8.676004 Iterations: 80 Function evaluations: 163 Results for this minimization: a = 3.635943361405075, c = 5.937470642838419, total energy = -8.676003898818673 Attempting to perform relaxation using initial lattice constant guess of a = [3.63594336] Angstroms and c = 5.046850047043391 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -8.676004 Iterations: 73 Function evaluations: 156 Results for this minimization: a = 3.6359433720790193, c = 5.937470614981448, total energy = -8.676003898818667 Attempting to perform relaxation using initial lattice constant guess of a = [3.63594336] Angstroms and c = 5.343723579222414 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -8.676004 Iterations: 70 Function evaluations: 155 Results for this minimization: a = 3.6359433699490404, c = 5.937470614090387, total energy = -8.676003898818673 Attempting to perform relaxation using initial lattice constant guess of a = [3.63594336] Angstroms and c = 5.640597111401437 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -8.676004 Iterations: 65 Function evaluations: 140 Results for this minimization: a = 3.6359433590709984, c = 5.937470648145988, total energy = -8.676003898818673 Attempting to perform relaxation using initial lattice constant guess of a = [3.63594336] Angstroms and c = 5.93747064358046 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -8.676004 Iterations: 69 Function evaluations: 151 Results for this minimization: a = 3.6359433529073977, c = 5.937470667837115, total energy = -8.676003898818673 Attempting to perform relaxation using initial lattice constant guess of a = [3.63594336] Angstroms and c = 6.2343441757594835 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -8.676004 Iterations: 70 Function evaluations: 146 Results for this minimization: a = 3.6359433696673187, c = 5.937470631237711, total energy = -8.676003898818673 Attempting to perform relaxation using initial lattice constant guess of a = [3.63594336] Angstroms and c = 6.531217707938507 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -8.676004 Iterations: 79 Function evaluations: 162 Results for this minimization: a = 3.6359433560307988, c = 5.937470667800984, total energy = -8.67600389881867 Attempting to perform relaxation using initial lattice constant guess of a = [3.63594336] Angstroms and c = 6.82809124011753 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -8.676004 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 3.635943356440789, c = 5.937470661820534, total energy = -8.676003898818664 Attempting to perform relaxation using initial lattice constant guess of a = [3.63594336] Angstroms and c = 7.124964772296553 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -8.676004 Iterations: 80 Function evaluations: 165 Results for this minimization: a = 3.6359433574479496, c = 5.937470668519582, total energy = -8.67600389881867 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [3.63594336] Angstroms, c = [5.93747064] Angstroms, c/a = 1.632993 Total energy: -8.676003898818681 eV Cohesive energy: -2.1690009747046703 eV/atom ============================================================================== ==============================================================================