------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: dos.x / PWscf / Quantum Espresso ------------------------------------------------------------------------ Purpose of dos.x: calculates the Density of States (DOS) (separated into up and down components for DSDA) Structure of the input data: ============================ &DOS ... / IMPORTANT: since v.5 namelist name is &dos and no longer &inputpp ======================================================================== NAMELIST: &DOS +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'pwscf' Description: prefix of input file produced by pw.x (wavefunctions are not needed) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: './' Description: directory containing the input file +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ngauss Type: INTEGER Default: 0 Status: optional Description: Type of gaussian broadening: = 0 Simple Gaussian (default) = 1 Methfessel-Paxton of order 1 = -1 Marzari-Vanderbilt "cold smearing" =-99 Fermi-Dirac function +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: degauss Type: REAL Description: gaussian broadening, Ry (not eV!) see below +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: Emin, Emax Type: REAL Default: band extrema Description: min, max energy (eV) for DOS plot. If unspecified, the lower and/or upper band value, plus/minus 3 times the value of the gaussian smearing if present, will be used. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: DeltaE Type: REAL Description: energy grid step (eV) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fildos Type: CHARACTER Default: "prefix".dos Description: output file containing DOS(E) +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== :::: Notes ::: Output The total DOS (states/eV plotted vs E in eV) is written to file "fildos" ::: Important ! The tetrahedron method is used if - the input data file has been produced by pw.x using the option occupations='tetrahedra', AND - a value for degauss is not given as input to namelist &dos Gaussian broadening is used in all other cases: - if degauss is set to some value in namelist &dos, that value (and the optional value for ngauss) is used - if degauss is NOT set to any value in namelist &dos, the value of degauss and of ngauss are read from the input data file (they will be the same used in the pw.x calculations) - if degauss is NOT set to any value in namelist &dos, AND there is no value of degauss and of ngauss in the input data file, degauss=DeltaE (in Ry) and ngauss=0 will be used