mirror of https://gitlab.com/QEF/q-e.git
165 lines
5.8 KiB
Plaintext
165 lines
5.8 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: dos.x / PWscf / Quantum Espresso (version: 6.6)
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------------------------------------------------------------------------
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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 DSDA)
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Structure of the input data:
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============================
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&DOS
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...
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/
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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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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: 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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Variable: outdir
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Type: CHARACTER
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Description: directory containing the input data, i.e. the same as in pw.x
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Default: value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: bz_sum
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Type: CHARACTER
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Description:
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Keyword selecting the method for BZ summation. Available options are:
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'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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'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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'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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'tetrahedra_opt' :
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Optimized tetrahedron method:
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see M. Kawamura, PRB 89, 094515 (2014).
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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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+--------------------------------------------------------------------
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Variable: ngauss
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Type: INTEGER
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Default: 0
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Status: optional
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Description: 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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Variable: degauss
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Type: REAL
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Description: gaussian broadening, Ry (not eV!)
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(see below)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: Emin, Emax
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Type: REAL
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Default: band extrema
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Description: 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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Variable: DeltaE
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Type: REAL
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Description: energy grid step (eV)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: fildos
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Type: CHARACTER
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Default: '"prefix".dos'
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Description: output file containing DOS(E)
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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:::: Notes
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::: Output
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The total DOS (states/eV plotted vs E in eV) is written to file "fildos"
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::: Important !
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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 "degauss" is set to some value in namelist &DOS, 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 &DOS, 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 &DOS, 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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This file has been created by helpdoc utility on Fri Jul 17 10:28:28 CEST 2020
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