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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: dos.x / PWscf / Quantum Espresso (version: 6.6)
------------------------------------------------------------------------
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: bz_sum
Type: CHARACTER
Description:
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).
Default: 'smearing' if degauss is given in input;
options read from the xml data file 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 "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
=-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
This file has been created by helpdoc utility on Wed Dec 02 08:04:45 CET 2020
|
