*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***

------------------------------------------------------------------------
INPUT FILE DESCRIPTION

Program: pwcond.x / PWscf / Quantum Espresso (version: 6.6)
------------------------------------------------------------------------


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
     ...
   /



========================================================================
NAMELIST: &INPUTCOND

   +--------------------------------------------------------------------
   Variable:       outdir
   
   Type:           CHARACTER
   Description:    temporary directory (as in PWscf)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       prefixt
   
   Type:           CHARACTER
   Description:    prefix for the file (as in PWscf) containing all the
                   regions (left lead + scatt. reg. + right lead)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       prefixl
   
   Type:           CHARACTER
   Description:    prefix for the file containing only the        left lead
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       prefixs
   
   Type:           CHARACTER
   Description:    prefix for the file containing the scattering region
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       prefixr
   
   Type:           CHARACTER
   Description:    prefix for the file containing only the right lead
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       tran_prefix
   
   Type:           CHARACTER
   Default:        none
   See:            recover
   Description:    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)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       max_seconds
   
   Type:           REAL
   Default:        1.D+7, or 150 days, i.e. no time limit
   See:            tran_prefix
   Description:    jobs stops after max_seconds elapsed time (wallclock time).
                   It can be enabled only if tran_prefix is specified.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       recover
   
   Type:           LOGICAL
   Default:        .FALSE.
   See:            tran_prefix
   Description:    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).
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       band_file
   
   Type:           CHARACTER
   Description:    file on which the complex bands are saved
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       tran_file
   
   Type:           CHARACTER
   Description:    file where the transmission is written
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       save_file
   
   Type:           CHARACTER
   Description:    file where the data necessary for PWCOND are written
                   so that no prefix files of PW are longer needed
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       fil_loc
   
   Type:           CHARACTER
   Description:    file on/from which the 2D eigenvalue problem data are
                   saved/read
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lwrite_cond
   
   Type:           LOGICAL
   Description:    if .t. save the data necessary for PWCOND in save_file
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       loop_ek
   
   Type:           LOGICAL
   Description:    if .t. the energy loop is outside the k-point loop
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lread_cond
   
   Type:           LOGICAL
   Description:    if .t. read the data necessary for PWCOND from save_file
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lwrite_loc
   
   Type:           LOGICAL
   Description:    if .t. save 2D eigenvalue problem result in fil_loc
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lread_loc
   
   Type:           LOGICAL
   Description:    if .t. read 2D eigenvalue problem result from fil_loc
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       ikind
   
   Type:           INTEGER
   Description:    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
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       iofspin
   
   Type:           INTEGER
   Description:    spin index for which the calculations are performed
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       tk_plot
   
   Type:           INTEGER
   Description:    if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ]
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       llocal
   
   Type:           LOGICAL
   Description:    if .t. calculations are done with only local part of PP
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       bdl
   
   Type:           REAL
   Description:    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)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       bds
   
   Type:           REAL
   Description:    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)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       bdr
   
   Type:           REAL
   Description:    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)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       nz1
   
   Type:           INTEGER
   Description:    the number of subslabs in the slab (to calculate integrals)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       energy0
   
   Type:           REAL
   Description:    initial energy
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       denergy
   
   Type:           REAL
   Description:    energy step (if denergy=0.0 the energy is read from the list)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       nenergy
   
   Type:           INTEGER
   Description:    number of energies
                   
                   WARNING: the energy in input file is given in eV taken from Ef,
                            and denergy should be negative
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       start_e
   
   Type:           INTEGER
   Default:        1
   See:            last_e
   Description:    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
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       last_e
   
   Type:           INTEGER
   Default:        nenergy
   See:            start_e
   Description:    index of the last energy to be computed. If last_e > nenergy,
                   then last_e will be automatically set to nenergy.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       start_k
   
   Type:           INTEGER
   Default:        1
   See:            last_k
   Description:    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).
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       last_k
   
   Type:           INTEGER
   Default:        nenergy
   See:            start_k
   Description:    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.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       ecut2d
   
   Type:           REAL
   Description:    2-D cutoff
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       ewind
   
   Type:           REAL
   Description:    the energy window for reduction of 2D plane wave basis set (in XY)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       epsproj
   
   Type:           REAL
   Description:    accuracy of 2D basis set reduction
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       orbj_in
   
   Type:           REAL
   Description:    the initial orbital for projecting the transmission
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       orbj_fin
   
   Type:           REAL
   Description:    the final orbital for projecting the transmission
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================


========================================================================
CARD:  

   /////////////////////////////////////////
   // Syntax:                             //
   /////////////////////////////////////////
   
         nkpts
         kx(1)      ky(1)      weight(1)      
         kx(2)      ky(2)      weight(2)      
         . . . 
         kx(nkpts)  ky(nkpts)  weight(nkpts)  
         nenergy
   
   /////////////////////////////////////////
   
   DESCRIPTION OF ITEMS:
   
      +--------------------------------------------------------------------
      Variable:       nkpts
      
      Type:           INTEGER
      Description:    Number of k_\perp points
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variables:      kx, ky, weight
      
      Type:           REAL
      Description:    k-point coordinates and weights
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variable:       nenergy
      
      Type:           INTEGER
      Description:    number of energy points
      +--------------------------------------------------------------------
      
===END OF CARD==========================================================


This file has been created by helpdoc utility on Wed Dec 02 08:04:49 CET 2020
