Input File Description

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
         

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)
         

jobs stops after max_seconds elapsed time (wallclock time).
It can be enabled only if tran_prefix is specified.
         

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
         

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
         

index of the last energy to be computed. If last_e > nenergy,
then last_e will be automatically set to nenergy.
         

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).
         

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