Input File Description

Program: pwcond.x / PWscf / Quantum Espresso

TABLE OF CONTENTS

INTRODUCTION

&INPUTCOND

outdir | prefixt | prefixl | prefixs | prefixr | band_file | tran_file | save_file | fil_loc | lwrite_cond | lread_cond | lwrite_loc | lread_loc | ikind | iofspin | llocal | bdl | bds | bdr | nz1 | energy0 | denergy | nenergy | 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
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
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
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)
bds REAL 
right boundary of the scatt. reg. (left one is at 0 if prefixs
is used and = bdl if prefixt is used)
bdr REAL 
right boundary of the right lead (left one is at 0 if prefixr
is used and = bds if prefixt is used)
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
ecut2d REAL 
2-D cutoff
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:

nkpts  
 kx(1)   ky(1)   weight(1) 
 kx(2)   ky(2)   weight(2) 
 . . .
 kx(nkpts)   ky(nkpts)   weight(nkpts) 
nenergy  

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
               


















	    This file has been created by helpdoc utility.