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 kpoint 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
kpoints with index between start_k and last_k in the kpoint 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 kpoint 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 kpoint 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 
kpoint coordinates and weights

nenergy 
INTEGER 
number of energy points



