TABLE OF CONTENTS
INTRODUCTION
&DOS
prefix | outdir | bz_sum | ngauss | degauss | Emin | Emax | DeltaE | fildos
Notes
Output
Important !
INTRODUCTION
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
|
|---|
| prefix |
CHARACTER |
| Default: |
'pwscf'
|
prefix of input file produced by pw.x
(wavefunctions are not needed)
|
| outdir |
CHARACTER |
| Default: |
value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
|
directory containing the input data, i.e. the same as in pw.x
|
| bz_sum |
CHARACTER |
| Default: |
'smearing' if degauss is given in input;
options read from the xml data file otherwise.
|
Keyword selecting the method for BZ summation. Available options are:
- 'smearing' :
integration using gaussian smearing. In fact currently
any string not related to tetrahedra defaults to smearing;
- '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.
- 'tetrahedra_lin' :
Original linear tetrahedron method.
To be used only as a reference;
the optimized tetrahedron method is more efficient.
- 'tetrahedra_opt' :
Optimized tetrahedron method:
see M. Kawamura, PRB 89, 094515 (2014).
|
| ngauss |
INTEGER |
| Default: |
0
|
| Status: |
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
|
| degauss |
REAL |
gaussian broadening, Ry (not eV!)
(see below)
|
|
Emin, Emax |
REAL |
| Default: |
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.
|
| DeltaE |
REAL |
energy grid step (eV)
|
| fildos |
CHARACTER |
| Default: |
'prefix.dos'
|
output file containing DOS(E)
|
|
|
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
|