! ! This program computes the transmittance of a system and/or its ! complex band structure. ! It is controlled through the following variables ! in the namelist inputcond: ! ! outdir temporary directory (as in PWscf) ! prefixt prefix for the file (as in PWscf) containing all the ! regions (left lead + scatt. reg. + right lead) ! prefixl prefix for the file containing only the ! left lead ! prefixs prefix for the file containing the ! scattering region ! prefixr prefix for the file containing only the ! right lead ! band_file file on which the complex bands are saved ! tran_file file where the transmission is written ! save_file file where the data necessary for PWCOND are written ! so that no prefix files of PW are longer needed ! fil_loc file on/from which the 2D eigenvalue problem data ! are saved/read ! lwrite_cond if .t. save the data necessary for PWCOND in save_file ! lread_cond if .t. read the data necessary for PWCOND from save_file ! lwrite_loc if .t. save 2D eigenvalue problem result in fil_loc ! lread_loc if .t. read 2D eigenvalue problem result from fil_loc ! ikind the kind of conductance calculation: ! ikind=0 - just complex band structure (CBS) calculation ! ikind=1 - conductance calculation with identical ! left and right leads ! ikind=2 - conductance calculation with different ! left and right leads ! iofspin spin index for which the calculations are performed ! llocal if .t. calculations are done with only local part of PP ! bdl right boundary of the left lead (left one is supposed to be at 0) ! bds right boundary of the scatt. reg. (left one is at 0 if prefixs ! is used and = bdl if prefixt is used) ! bdr right boundary of the right lead (left one is at 0 if prefixr ! is used and = bds if prefixt is used) ! nz1 the number of subslabs in the slab (to calculate integrals) ! energy0 initial energy ! denergy energy step (if denergy=0.0 the energy is read from the list) ! nenergy number of energies ! WARNING: the energy in input file is given in eV taken from Ef, ! and denergy should be negative ! ecut2d 2-D cutoff ! ewind the energy window for reduction of 2D plane wave basis set (in XY) ! epsproj accuracy of 2D basis set reduction ! orbj_in the initial orbital for projecting the transmission ! orbj_fin the final orbital for projecting the transmission ! ! ! Cards after the namelist: ! ! Number of k_\perp points ! kx, ky, weight ! number of energy points !