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quantum-espresso/PHonon/Doc/INPUT_DYNMAT.txt

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Added compiled documentation files in *.pdf. *txt, *html format. Since github and gitlab just distribute a snapshot of the git repository, these files must be in the repository as well. NOTA BENE: All changes MUST GO TO *.tex or *.def FILES, NOT to these files! Also note that the "make doc" machinery produces also *.xml files and latex2html converted html versions of latex files. I don't think they belong to the repository (latex files should maybe be replaced by md files)
2018-06-22 23:41:44 +08:00
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
[skip-CI] updating input file documentation plus changing version number from 6.8.0 to 6.8 as in release notes and other documentation
2021-07-16 17:25:38 +08:00
Program: dynmat.x / PHonon / Quantum ESPRESSO (version: 6.8)
Added compiled documentation files in *.pdf. *txt, *html format. Since github and gitlab just distribute a snapshot of the git repository, these files must be in the repository as well. NOTA BENE: All changes MUST GO TO *.tex or *.def FILES, NOT to these files! Also note that the "make doc" machinery produces also *.xml files and latex2html converted html versions of latex files. I don't think they belong to the repository (latex files should maybe be replaced by md files)
2018-06-22 23:41:44 +08:00
------------------------------------------------------------------------
Purpose of dynmat.x:
- reads a dynamical matrix file produced by the phonon code
- adds the non-analytical part (if Z* and epsilon are read from
file), applies the chosen Acoustic Sum Rule (if q=0)
- diagonalise the dynamical matrix
- calculates IR and Raman cross sections (if Z* and Raman
tensors are read from file, respectively)
- writes the results to files, both for inspection and for
plotting
Structure of the input data:
========================================================================
&INPUT
...specs of namelist variables...
/
========================================================================
NAMELIST: &INPUT
+--------------------------------------------------------------------
Variable: fildyn
Type: CHARACTER
Description: input file containing the dynamical matrix
Default: 'matdyn'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: q(i), i=1,3
Type: REAL
Description: calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis)
Default: q = (0,0,0)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: amass(i), i=1,ntyp
Type: REAL
Description: mass for each atom type
Default: amass is read from file "fildyn"
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: asr
Type: CHARACTER
Default: 'no'
Description:
Indicates the type of Acoustic Sum Rule imposed.
Allowed values:
'no' :
no Acoustic Sum Rules imposed (default)
'simple' :
previous implementation of the asr used
(3 translational asr imposed by correction of
the diagonal elements of the dynamical matrix)
'crystal' :
3 translational asr imposed by optimized
correction of the dyn. matrix (projection)
'one-dim' :
3 translational asr + 1 rotational asr imposed
by optimized correction of the dyn. mat. (the
rotation axis is the direction of periodicity; it
will work only if this axis considered is one of
the Cartesian axis).
'zero-dim' :
3 translational asr + 3 rotational asr imposed
by optimized correction of the dyn. mat.
Note that in certain cases, not all the rotational asr
can be applied (e.g. if there are only 2 atoms in a
molecule or if all the atoms are aligned, etc.). In
these cases the supplementary asr are canceled during
the orthonormalization procedure (see below).
Finally, in all cases except 'no' a simple correction
on the effective charges is performed (same as in the
previous implementation).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: axis
Type: INTEGER
Description: indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)
Default: 3
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lperm
Type: LOGICAL
Description: if .true. then calculate Gamma-point mode contributions to
dielectric permittivity tensor
Default: .false.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lplasma
Type: LOGICAL
Description: if .true. then calculate Gamma-point mode effective plasma
frequencies, automatically triggers "lperm" = .true.
Default: .false.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filout
Type: CHARACTER
Description: output file containing phonon frequencies and normalized
phonon displacements (i.e. eigenvectors divided by the
square root of the mass and then normalized; they are
not orthogonal)
Default: 'dynmat.out'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: fileig
Type: CHARACTER
Description: output file containing phonon frequencies and eigenvectors
of the dynamical matrix (they are orthogonal)
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filmol
Type: CHARACTER
Description: as above, in a format suitable for molden
Default: 'dynmat.mold'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filxsf
Type: CHARACTER
Description: as above, in axsf format suitable for xcrysden
Default: 'dynmat.axsf'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: loto_2d
Type: LOGICAL
Description: set to .true. to activate two-dimensional treatment of LO-TO splitting.
Default: '.false.'
+--------------------------------------------------------------------
Documentation updated
2019-11-28 18:06:47 +08:00
+--------------------------------------------------------------------
Variable: el_ph_nsig
Type: INTEGER
Description: The number of double-delta smearing values used in an electron-phonon
coupling calculation.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: el_ph_sigma
Type: REAL
Description: The spacing of double-delta smearing values used in an electron-phonon
coupling calculation.
+--------------------------------------------------------------------
Added compiled documentation files in *.pdf. *txt, *html format. Since github and gitlab just distribute a snapshot of the git repository, these files must be in the repository as well. NOTA BENE: All changes MUST GO TO *.tex or *.def FILES, NOT to these files! Also note that the "make doc" machinery produces also *.xml files and latex2html converted html versions of latex files. I don't think they belong to the repository (latex files should maybe be replaced by md files)
2018-06-22 23:41:44 +08:00
===END OF NAMELIST======================================================
[skip-CI] updating input file documentation plus changing version number from 6.8.0 to 6.8 as in release notes and other documentation
2021-07-16 17:25:38 +08:00
This file has been created by helpdoc utility on Fri Jul 16 11:28:32 CEST 2021