mirror of https://gitlab.com/QEF/q-e.git
115 lines
2.4 KiB
Modula-2
115 lines
2.4 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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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 lSDA)
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See the header of file PP/dos.90 for more info.
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Structure of the input data:
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============================
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&INPUTPP
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...
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/
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}
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namelist INPUTPP {
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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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default { './' }
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info {
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directory containing the input file
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}
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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 Marzari-Vanderbilt "cold smearing"
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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!) 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
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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 { "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 E in eV) is written to file "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 &inputpp
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Gaussian broadening is used in all other cases:
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- if degauss is set to some value in namelist &inputpp, that value
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(and the optional value for ngauss) is used
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- if degauss is NOT set to any value in namelist &inputpp, the
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value of degauss and of 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 degauss is NOT set to any value in namelist &inputpp, AND
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there is no value of degauss and of ngauss in the input data
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file, degauss=DeltaE (in Ry) and ngauss=0 will be used
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}
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}
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}
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} |