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