------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: dos.x / PWscf / Quantum Espresso
------------------------------------------------------------------------
Purpose of dos.x:
calculates the Density of States (DOS)
(separated into up and down components for DSDA)
Structure of the input data:
============================
&DOS
...
/
IMPORTANT: since v.5 namelist name is &dos and no longer &inputpp
========================================================================
NAMELIST: &DOS
+--------------------------------------------------------------------
Variable: prefix
Type: CHARACTER
Default: 'pwscf'
Description: prefix of input file produced by pw.x
(wavefunctions are not needed)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: outdir
Type: CHARACTER
Description: directory containing the input data,
i.e. the same as in pw.x
Default: value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: ngauss
Type: INTEGER
Default: 0
Status: optional
Description: Type of gaussian broadening:
= 0 Simple Gaussian (default)
= 1 Methfessel-Paxton of order 1
= -1 Marzari-Vanderbilt "cold smearing"
=-99 Fermi-Dirac function
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: degauss
Type: REAL
Description: gaussian broadening, Ry (not eV!) see below
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variables: Emin, Emax
Type: REAL
Default: band extrema
Description: 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.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: DeltaE
Type: REAL
Description: energy grid step (eV)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: fildos
Type: CHARACTER
Default: "prefix".dos
Description: output file containing DOS(E)
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
:::: Notes
::: Output
The total DOS (states/eV plotted vs E in eV) is written to file "fildos"
::: Important !
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 degauss is set to some value in namelist &dos, that value
(and the optional value for ngauss) is used
- if degauss is NOT set to any value in namelist &dos, the
value of degauss and of ngauss are read from the input data
file (they will be the same used in the pw.x calculations)
- if degauss is NOT set to any value in namelist &dos, AND
there is no value of degauss and of ngauss in the input data
file, degauss=DeltaE (in Ry) and ngauss=0 will be used