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
'pwscf'
prefix of input file produced by pw.x
(wavefunctions are not needed)
directory containing the input data, i.e. the same as in pw.x
value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
Keyword selecting the method for BZ summation. Available options are:
integration using gaussian smearing. In fact currently
any string not related to tetrahedra defaults to smearing;
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.
Original linear tetrahedron method.
To be used only as a reference;
the optimized tetrahedron method is more efficient.
Optimized tetrahedron method:
see M. Kawamura, PRB 89, 094515 (2014).
'smearing' if degauss is given in input;
options read from the xml data file otherwise.
0
optional
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
gaussian broadening, Ry (not eV!)
(see below)
band extrema
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.
energy grid step (eV)
'[prefix].dos'
output file containing DOS(E)
The total DOS (states/eV plotted vs E in eV) is written to file [fildos]
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