mode: fit infile : D:/tkProg/tkProg.main/tkprog_COE/electrical/Seebeck/SnSeTe-S-Hall.xlsx out xlsx file : D:\tkProg\tkProg.main\tkprog_COE\electrical\Seebeck\SnSeTe-S-Hall-Seebeck-fit.xlsx parameter file : D:\tkProg\tkProg.main\tkprog_COE\electrical\Seebeck\SnSeTe-S-Hall.in parameter backup file: D:\tkProg\tkProg.main\tkprog_COE\electrical\Seebeck\SnSeTe-S-Hall.in.bak Read [D:\tkProg\tkProg.main\tkprog_COE\electrical\Seebeck\SnSeTe-S-Hall.in] Electronic structure EC=0.0 eV me_eff=0.4531640625000002 me_0 Initial parameter EF0=None eV Transport parameters charge=1.0 e meff=0.4531640625000002 me_0 rfac=0.5 l0 =1.1855468750000088e-09 m T0: 300.0 K Carrier: q=1.0 e meff=0.4531640625000002me NC= 7.655e+18 cm^-3 at 300.0 K DC= 2.078e+21 cm^-3 at 300.0 K scattering factor (non-degenerated) r=0.5 mean free path prefactor: l0=1.1855468750000088e-09 m Fitting condition method : nelder-mead tol : 1e-05 maxiter: 1000 h_diff: 0.001 outputinterval: 1 N range : * - * cm^-3 sigma range: * - * S/cm Read S data from D:/tkProg/tkProg.main/tkprog_COE/electrical/Seebeck/SnSeTe-S-Hall.xlsx ndata(all): 6 data to be fitted sample n(cm-3) mu(cm2/Vs) sigma(S/cm) S(uV/K) 0.0 1e+15 4 0.0006409 900 0.1 6.771e+16 2.966 0.03217 672 0.2 2.535e+17 5.687 0.231 560 0.3 6.966e+17 5.046 0.5632 448 0.4 1.94e+18 7.4 2.3 351 0.5 7.331e+18 5.068 5.952 168 Calculate initial values meff : 0.45316406 me optid=1 l0 : 1.1855469e-09 m optid=1 EF(eV) Ne(cm-3) sigma(S/cm) mu(cm2/Vs) S(uV/K) Ne,ini sigma,ini mu,ini S,ini -0.231 1e+15 0.0006409 4 900 1e+15 0.0008368 5.223 986.1 -0.122 6.771e+16 0.03217 2.966 672 6.771e+16 0.05666 5.223 622.9 -0.0878 2.535e+17 0.231 5.687 560 2.536e+17 0.2122 5.223 509.3 -0.0611 6.966e+17 0.5632 5.046 448 6.967e+17 0.583 5.223 422.7 -0.0332 1.94e+18 2.3 7.4 351 1.94e+18 1.623 5.223 335.6 0.00752 7.331e+18 5.952 5.068 168 7.331e+18 6.134 5.223 226.2 plot Nonlinear least-squares fitting for effective mass by nelder-mead tol=1e-05 callback 0000: 0.4532 1.186e-09 S2= 3330.87 callback 0001: 0.4532 1.186e-09 S2= 3330.87 callback 0002: 0.4532 1.186e-09 S2= 3330.87 callback 0003: 0.4532 1.186e-09 S2= 3330.87 callback 0004: 0.4532 1.186e-09 S2= 3330.87 callback 0005: 0.4532 1.186e-09 S2= 3330.87 callback 0006: 0.4532 1.186e-09 S2= 3330.87 callback 0007: 0.4532 1.186e-09 S2= 3330.87 callback 0008: 0.4532 1.186e-09 S2= 3330.87 callback 0009: 0.4532 1.186e-09 S2= 3330.87 callback 0010: 0.4532 1.186e-09 S2= 3330.87 callback 0011: 0.4532 1.186e-09 S2= 3330.87 callback 0012: 0.4532 1.186e-09 S2= 3330.87 Optimization terminated successfully. Current function value: 3330.872914 Iterations: 13 Function evaluations: 26 Optimized at S2= 3330.87: meff : 0.45316406 me optid=1 l0 : 1.1855469e-09 m optid=1 Nonlinear least-squares fitting for l0 by nelder-mead tol=1e-05 meff(ini)=0.4531640625000002 callback 0013: 0.4532 1.186e-09 S2= 0.098462 callback 0014: 0.4532 1.186e-09 S2= 0.098462 callback 0015: 0.4532 1.186e-09 S2= 0.098462 callback 0016: 0.4532 1.186e-09 S2= 0.098462 callback 0017: 0.4532 1.186e-09 S2= 0.098462 callback 0018: 0.4532 1.186e-09 S2= 0.098462 Optimization terminated successfully. Current function value: 0.098462 Iterations: 6 Function evaluations: 12 Optimized at S2= 0.098462: meff : 0.45316406 me optid=1 l0 : 1.1855469e-09 m optid=1 Calculate final values meff : 0.45316406 me optid=1 l0 : 1.1855469e-09 m optid=1 EF(eV) Ne(cm-3) sigma(S/cm) mu(cm2/Vs) S(uV/K) S,fin -0.231 1e+15 0.0006409 4 900 986.1 -0.122 6.771e+16 0.03217 2.966 672 622.9 -0.0878 2.535e+17 0.231 5.687 560 509.3 -0.0611 6.966e+17 0.5632 5.046 448 422.7 -0.0332 1.94e+18 2.3 7.4 351 335.6 0.00752 7.331e+18 5.952 5.068 168 226.2 Save final parameters to [D:\tkProg\tkProg.main\tkprog_COE\electrical\Seebeck\SnSeTe-S-Hall.in] Save fitting data to [D:\tkProg\tkProg.main\tkprog_COE\electrical\Seebeck\SnSeTe-S-Hall-Seebeck-fit.xlsx]