input_description -distribution {Quantum Espresso} -package PWscf -program bands.x { toc {} intro { @b {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 @ref filband containing the band structure, in a format suitable for plotting code "plotband.x" - file "filband".rap (if @ref lsym is .t.) with symmetry information, to be read by plotting code "plotband.x" - if (@ref 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 @ref filp with matrix elements of p @b {Structure of the input data:} ============================ @b &BANDS ... @b / } namelist BANDS { var prefix -type CHARACTER { default {'pwscf'} info { prefix of files saved by program pw.x } } var outdir -type CHARACTER { info { 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 } } var filband -type CHARACTER { default {'bands.out'} info { file name for band output (to be read by "plotband.x") } } var spin_component -type INTEGER { info { In the lsda case select: 1 = spin-up 2 = spin-down } } dimension lsigma -start 1 -end 3 -type LOGICAL { info { 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 } } var lp -type LOGICAL { default { .false. } info { If .true. matrix elements of the momentum operator p between conduction and valence bands are computed and written to file specified in @ref filp } } var filp -type CHARACTER { default { 'p_avg.dat' } info { If @ref lp is set to .true., file name for matrix elements of p } } var lsym -type LOGICAL { default { .true. } info { 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" } } var no_overlap -type LOGICAL { default { .true. } info { If .false., and if @ref lsym is .false., writes the eigenvalues in the order that maximises overlap with the neighbor k-points } } var plot_2d -type LOGICAL { default { .false. } info { 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: @i { xk, yk, energy xk, yk, energy .. .. .. } energies are written in eV and xk in units 2\pi/a. } } vargroup -type INTEGER { var firstk var lastk info { if @ref lsym=.true. makes the symmetry analysis only for k points between firstk to lastk } } } }