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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 bz_sum -type CHARACTER {
options {
info {Keyword selecting the method for BZ summation. Available options are:}
opt -val 'smearing' {
integration using gaussian smearing. In fact currently
any string not related to tetrahedra defaults to smearing;
}
opt -val 'tetrahedra' {
Tetrahedron method, Bloechl's version:
P.E. Bloechl, PRB 49, 16223 (1994)
Requires uniform grid of k-points, to be
automatically generated in pw.x.
}
opt -val 'tetrahedra_lin' {
Original linear tetrahedron method.
To be used only as a reference;
the optimized tetrahedron method is more efficient.
}
opt -val 'tetrahedra_opt' {
Optimized tetrahedron method:
see M. Kawamura, PRB 89, 094515 (2014).
}
}
default { 'smearing' if degauss is given in input;
options read from the xml data file 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 "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
=-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
}
}
}
}
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