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 ***
|
|
|
|
------------------------------------------------------------------------
|
|
INPUT FILE DESCRIPTION
|
|
|
|
Program: dos.x / PWscf / Quantum Espresso (version: svn)
|
|
------------------------------------------------------------------------
|
|
|
|
|
|
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 in given in input 'smearing',
|
|
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 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
|
|
|
|
|
|
|
|
This file has been created by helpdoc utility on Tue Aug 14 10:43:55 CEST 2018
|