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------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: bands.x / PWscf / Quantum Espresso (version: 6.6)
------------------------------------------------------------------------
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
+--------------------------------------------------------------------
Variable: prefix
Type: CHARACTER
Default: 'pwscf'
Description: prefix of files saved by program pw.x
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: outdir
Type: CHARACTER
Description: directory containing the input data, i.e. the same as in pw.x
Default: value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filband
Type: CHARACTER
Default: 'bands.out'
Description: file name for band output (to be read by "plotband.x")
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: spin_component
Type: INTEGER
Description: In the lsda case select:
1 = spin-up
2 = spin-down
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lsigma(i), i=1,3
Type: LOGICAL
Description: 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
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lp
Type: LOGICAL
Default: .false.
Description: If .true. matrix elements of the momentum operator p between
conduction and valence bands are computed and written to file
specified in "filp"
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filp
Type: CHARACTER
Default: 'p_avg.dat'
Description: If "lp" is set to .true., file name for matrix elements of p
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lsym
Type: LOGICAL
Default: .true.
Description: 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"
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: no_overlap
Type: LOGICAL
Default: .true.
Description: If .false., and if "lsym" is .false., writes the eigenvalues
in the order that maximises overlap with the neighbor k-points
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: plot_2d
Type: LOGICAL
Default: .false.
Description: 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.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variables: firstk, lastk
Type: INTEGER
Description: if @ref lsym=.true. makes the symmetry analysis only for k
points between firstk to lastk
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
This file has been created by helpdoc utility on Wed Dec 02 08:04:46 CET 2020
</pre>
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