------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: bands.x / PWscf / Quantum Espresso ------------------------------------------------------------------------ Purpose of bands.x: Rewrite the bands ordering them using the overlap of the wave-functions on neighbor k points and calculate properties of each eigen-function. Presently it can calculate: (a) The expectation value of the spin operator on each spinor wave-function. (b) The symmetry properties of each wavefunction. With this option the bands are not ordered according to the overlap. The input data of this program are read from standard input or from a file and have the following format: Structure of the input data: ============================ &BANDS ... / ======================================================================== NAMELIST: &BANDS +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Description: prefix of files saved by program pw.x +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Description: temporary directory where pw.x files resides +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: filband Type: CHARACTER Description: file "filband" contains the bands +-------------------------------------------------------------------- +-------------------------------------------------------------------- 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 writes a file filband.i with the expectation values of the spin operator on the spinor wave-functions. (only in the noncollinear case). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lsym Type: LOGICAL 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. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: no_overlap Type: LOGICAL Default: .false. Description: If .true. writes the eigenvalues in the output file without changing their order. +-------------------------------------------------------------------- +-------------------------------------------------------------------- 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 .. .. .. enegies are written in eV and xk in units 2\pi/a. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: firstk, lastk Type: INTEGER Description: if lsym=.true. makes the symmetry analysis only for k points between firstk to lastk +-------------------------------------------------------------------- ===END OF NAMELIST======================================================