input_description -distribution {Quantum Espresso} -package PWscf -program dos.x { toc {} intro { @b {Purpose of dos.x:} calculates the Density of States (DOS) (separated into up and down components for DSDA) @b {Structure of the input data:} ============================ @b &DOS ... @b / IMPORTANT: since v.5 namelist name is &DOS and no longer &INPUTPP } namelist DOS { var prefix -type CHARACTER { default { 'pwscf' } info { prefix of input file produced by pw.x (wavefunctions are not needed) } } var outdir -type CHARACTER { info { directory containing the input data, i.e. the same as in pw.x } default { value of the @tt ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise } } var ngauss -type INTEGER { default { 0 } status { optional } info { Type of gaussian broadening: = 0 Simple Gaussian (default) = 1 Methfessel-Paxton of order 1 = -1 Marzari-Vanderbilt "cold smearing" =-99 Fermi-Dirac function } } var degauss -type REAL { info { gaussian broadening, Ry (not eV!) (see below) } } vargroup -type REAL { var Emin var Emax default { band extrema } info { 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. } } var DeltaE -type REAL { info { energy grid step (eV) } } var fildos -type CHARACTER { default { '@ref prefix.dos' } info { output file containing DOS(E) } } } section -title Notes { subsection -title Output { text { The total DOS (states/eV plotted vs @i E in eV) is written to file @ref fildos } } subsection -title {Important !} { text { 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 @ref degauss is set to some value in namelist &DOS, that value (and the optional value for @ref ngauss) is used - if @ref degauss is NOT set to any value in namelist &DOS, the value of @ref degauss and of @ref ngauss are read from the input data file (they will be the same used in the pw.x calculations) - if @ref degauss is NOT set to any value in namelist &DOS, AND there is no value of @ref degauss and of @ref ngauss in the input data file, @ref degauss=@ref DeltaE (in Ry) and @ref ngauss=0 will be used } } } }