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TABLE OF CONTENTS
   
   
   INTRODUCTION &BANDS 
prefix | outdir | filband | spin_component | lsigma | lp | filp | lsym | no_overlap | plot_2d | firstk | lastk
 
INTRODUCTION
Purpose of bands.x:
   Re-order bands, computes band-related properties. Currently,
   re-ordering can be done with two different algorithms:
   (a) by maximising the overlap with bands at previous k-point
   (b) by computing symmetry properties of each wavefunction
   Bands-related properties that can be computed are currently
   (a) The expectation value of the spin operator on each spinor
       wave-function (noncolinear case only)
   (b) The expectation value of p
The input data can be read from standard input or from file using
command-line options "bands.x -i file-name" (same syntax as for pw.x)
Output files:
- file filband containing the band structure, in a format
  suitable for plotting code "plotband.x"
- file "filband".rap (if lsym is .t.)  with symmetry information,
  to be read by plotting code "plotband.x"
- if (lsigma(i)): file "filband".i, i=1,2,3, with expectation values
  of the spin operator in the noncolinear case
- file "filband".gnu with bands in eV, directly plottable using gnuplot
- file filp with matrix elements of p
Structure of the input data:
============================
   &BANDS
     ...
   /
   
 
|  Namelist: &BANDS
 | 
|---|
 | | 
| prefix | CHARACTER |  
| Default: | 'pwscf' |  | 
prefix of files saved by program pw.x
         
 |  
| outdir | CHARACTER |  
| Default: | value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise |  | 
directory containing the input data, i.e. the same as in pw.x
         
 |  
| filband | CHARACTER |  
| Default: | 'bands.out' |  | 
file name for band output (to be read by "plotband.x")
         
 |  
| spin_component | INTEGER |  | 
In the lsda case select:
   1 = spin-up
   2 = spin-down
         
 |  
| lsigma(i), i=1,3 | LOGICAL |  | 
If true computes expectation values of the spin operator
on the spinor wave-functions (only in the noncollinear case),
writes them to a file "filband".i, i=1,2,3
         
 |  
| lp | LOGICAL |  
| Default: | .false. |  | 
If .true. matrix elements of the momentum operator p between
conduction and valence bands are computed and written to file
specified in filp
         
 |  
| filp | CHARACTER |  
| Default: | 'p_avg.dat' |  | 
If lp is set to .true., file name for matrix elements of p
         
 |  
| lsym | LOGICAL |  
| Default: | .true. |  | 
If .true. the bands are classified according to the
irreducible representations of the small group of k.
A file "filband".rap with the same format of "filband"
is written, for usage by "plotband.x"
         
 |  
| no_overlap | LOGICAL |  
| Default: | .true. |  | 
If .false., and if lsym is .false., writes the eigenvalues
in the order that maximises overlap with the neighbor k-points
         
 |  
| plot_2d | LOGICAL |  
| Default: | .false. |  | 
If .true. writes the eigenvalues in the output file
in a 2D format readable by gnuplot. Band ordering is not
changed. Each band is written in a different file called
filband.# with the format:
   xk, yk, energy
   xk, yk, energy
   ..  ..  ..
energies are written in eV and xk in units 2\pi/a.
         
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| firstk, lastk | INTEGER |  | 
if lsym=.true. makes the symmetry analysis only for k
points between firstk to lastk
         
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