mirror of https://gitlab.com/QEF/q-e.git
149 lines
4.0 KiB
Modula-2
149 lines
4.0 KiB
Modula-2
input_description -distribution {Quantum Espresso} -package PWscf -program dos.x {
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toc {}
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intro {
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@b {Purpose of dos.x:}
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calculates the Density of States (DOS)
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(separated into up and down components for DSDA)
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@b {Structure of the input data:}
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============================
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@b &DOS
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...
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@b /
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IMPORTANT: since v.5 namelist name is &DOS and no longer &INPUTPP
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}
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namelist DOS {
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var prefix -type CHARACTER {
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default { 'pwscf' }
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info {
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prefix of input file produced by pw.x
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(wavefunctions are not needed)
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}
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}
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var outdir -type CHARACTER {
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info {
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directory containing the input data, i.e. the same as in pw.x
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}
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default {
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value of the @tt ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise }
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}
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var bz_sum -type CHARACTER {
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options {
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info {Keyword selecting the method for BZ summation. Available options are:}
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opt -val 'smearing' {
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integration using gaussian smearing. In fact currently
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any string not related to tetrahedra defaults to smearing;
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}
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opt -val 'tetrahedra' {
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Tetrahedron method, Bloechl's version:
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P.E. Bloechl, PRB 49, 16223 (1994)
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Requires uniform grid of k-points, to be
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automatically generated in pw.x.
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}
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opt -val 'tetrahedra_lin' {
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Original linear tetrahedron method.
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To be used only as a reference;
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the optimized tetrahedron method is more efficient.
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}
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opt -val 'tetrahedra_opt' {
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Optimized tetrahedron method:
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see M. Kawamura, PRB 89, 094515 (2014).
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}
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}
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default { 'smearing' if degauss is given in input;
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options read from the xml data file otherwise. }
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}
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var ngauss -type INTEGER {
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default { 0 }
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status { optional }
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info {
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Type of gaussian broadening:
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= 0 Simple Gaussian (default)
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= 1 Methfessel-Paxton of order 1
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= -1 "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
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=-99 Fermi-Dirac function
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}
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}
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var degauss -type REAL {
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info {
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gaussian broadening, Ry (not eV!)
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(see below)
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}
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}
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vargroup -type REAL {
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var Emin
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var Emax
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default { band extrema }
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info {
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min, max energy (eV) for DOS plot. If unspecified, the
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lower and/or upper band value, plus/minus 3 times the
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value of the gaussian smearing if present, will be used.
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}
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}
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var DeltaE -type REAL {
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info {
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energy grid step (eV)
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}
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}
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var fildos -type CHARACTER {
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default { '@ref prefix.dos' }
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info {
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output file containing DOS(E)
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}
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}
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}
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section -title Notes {
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subsection -title Output {
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text {
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The total DOS (states/eV plotted vs @i E in eV) is written to file @ref fildos
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}
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}
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subsection -title {Important !} {
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text {
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The tetrahedron method is used if
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- the input data file has been produced by pw.x using the option
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occupations='tetrahedra', AND
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- a value for degauss is not given as input to namelist &dos
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Gaussian broadening is used in all other cases:
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- if @ref degauss is set to some value in namelist &DOS, that value
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(and the optional value for @ref ngauss) is used
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- if @ref degauss is NOT set to any value in namelist &DOS, the
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value of @ref degauss and of @ref ngauss are read from the input data
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file (they will be the same used in the pw.x calculations)
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- if @ref degauss is NOT set to any value in namelist &DOS, AND
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there is no value of @ref degauss and of @ref ngauss in the input data
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file, @ref degauss=@ref DeltaE (in Ry) and @ref ngauss=0 will be used
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}
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}
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}
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}
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