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. Structure of the input data: ============================ &INPUTCOND ... / temporary directory (as in PWscf) prefix for the file (as in PWscf) containing all the regions (left lead + scatt. reg. + right lead) prefix for the file containing only the left lead prefix for the file containing the scattering region prefix for the file containing only the right lead none recover if tran_prefix is specified the program will save partial results of a transmission calculation (ikind .GE. 1) in a specific directory (outdir/tran_prefix.cond_save) 1.D+7, or 150 days, i.e. no time limit tran_prefix jobs stops after max_seconds elapsed time (wallclock time). It can be enabled only if tran_prefix is specified. .FALSE. tran_prefix restarts a previously interrupted transmission calculation (only if tran_prefix was specified). It can also be used to gather partial results from a calculation that was split by using start_e,last_e and/or start_k,last_k (see corresponding keywords). file on which the complex bands are saved file where the transmission is written file where the data necessary for PWCOND are written so that no prefix files of PW are longer needed file on/from which the 2D eigenvalue problem data are saved/read if .t. save the data necessary for PWCOND in save_file if .t. the energy loop is outside the k-point loop if .t. read the data necessary for PWCOND from save_file if .t. save 2D eigenvalue problem result in fil_loc if .t. read 2D eigenvalue problem result from fil_loc 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 spin index for which the calculations are performed if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ] if .t. calculations are done with only local part of PP right boundary of the left lead (left one is supposed to be at 0) (in units of lattice parameter "alat" defined in the scf run) right boundary of the scatt. reg. (left one is at 0 if prefixs is used and = bdl if prefixt is used) (in units of lattice parameter "alat" defined in the scf run) right boundary of the right lead (left one is at 0 if prefixr is used and = bds if prefixt is used) (in units of lattice parameter "alat" defined in the scf run) the number of subslabs in the slab (to calculate integrals) initial energy energy step (if denergy=0.0 the energy is read from the list) number of energies WARNING: the energy in input file is given in eV taken from Ef, and denergy should be negative 1 last_e if start_e > 1, the scattering problem is solved only for those energies with index between start_e and last_e in the energy list. NOTE: start_e <= last_e and start_e <= nenergy must be satisfied nenergy start_e index of the last energy to be computed. If last_e > nenergy, then last_e will be automatically set to nenergy. 1 last_k if start_k > 1, the scattering problem is solved only for those k-points with index between start_k and last_k in the k-point list. In order to recover the full transmission (i.e. integrated over the full Brillouin Zone) at the end, perform the partial runs specifying a value for tran_prefix (the restart directory), then put all the partial transmission files 'transmission_k#_e#' inside a unique restart directory and run pwcond.x with recover=.TRUE. (without specifying any value for start_k and last_k). NOTE: start_k <= last_k must be satisfied and start_k must also not be greater than the actual number of k-point in the list (if you compute the grid automatically by specifying the grid size and shifts, you can use kpoints.x to check that number). nenergy start_k index of the last k-point to be computed. If last_k is bigger than the actual number of points in the list, then it will be set to that number. 2-D cutoff the energy window for reduction of 2D plane wave basis set (in XY) accuracy of 2D basis set reduction the initial orbital for projecting the transmission the final orbital for projecting the transmission Number of k_\perp points k-point coordinates and weights number of energy points