BoltzTraP. A code for calculating band-structure dependent quantities

A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport distributions. The method is compared to earlier calculations, which in principle should be exact within Boltzmann theory, and a very convincing agreement is found.

Program summary

Title of program:BoltzTraPCatalogue identifier:ADXU_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXU_v1_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions:noneProgramming language used:Fortran 90Computer:The program should work on any system with a F90 compiler. The code has been tested with the Intel Fortran compilerOperating system:Unix/LinuxRAM:bytes up to 2 GB for low symmetry, small unit cell structuresNo. of lines in distributed program, including test data, etc.:1 534 213No. of bytes in distributed program, including test data, etc.:27 473 227Distribution format:tar.gzExternal routines:The LaPack and Blas libraries are neededNature of problem:Analytic expansion of energy-bands. Calculation of semi-classic integrals.Solution method:Smoothed Fourier expansion of bands.Running time:Up to 3 hours for low symmetry, small unit cell structures.