mirror of https://gitlab.com/QEF/q-e.git
180 lines
6.8 KiB
Plaintext
180 lines
6.8 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: dynmat.x / PWscf / Quantum Espresso (version: svn)
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------------------------------------------------------------------------
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Purpose of dynmat.x:
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- reads a dynamical matrix file produced by the phonon code
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- adds the non-analytical part (if Z* and epsilon are read from
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file), applies the chosen Acoustic Sum Rule (if q=0)
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- diagonalise the dynamical matrix
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- calculates IR and Raman cross sections (if Z* and Raman
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tensors are read from file, respectively)
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- writes the results to files, both for inspection and for
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plotting
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Structure of the input data:
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========================================================================
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&INPUT
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...specs of namelist variables...
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/
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========================================================================
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NAMELIST: &INPUT
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+--------------------------------------------------------------------
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Variable: fildyn
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Type: CHARACTER
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Description: input file containing the dynamical matrix
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Default: 'matdyn'
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: q(i), i=1,3
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Type: REAL
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Description: calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis)
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Default: q = (0,0,0)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: amass(i), i=1,ntyp
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Type: REAL
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Description: mass for each atom type
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Default: amass is read from file "fildyn"
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: asr
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Type: CHARACTER
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Default: 'no'
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Description:
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Indicates the type of Acoustic Sum Rule imposed.
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Allowed values:
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'no' :
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no Acoustic Sum Rules imposed (default)
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'simple' :
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previous implementation of the asr used
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(3 translational asr imposed by correction of
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the diagonal elements of the dynamical matrix)
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'crystal' :
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3 translational asr imposed by optimized
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correction of the dyn. matrix (projection)
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'one-dim' :
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3 translational asr + 1 rotational asr imposed
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by optimized correction of the dyn. mat. (the
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rotation axis is the direction of periodicity; it
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will work only if this axis considered is one of
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the Cartesian axis).
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'zero-dim' :
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3 translational asr + 3 rotational asr imposed
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by optimized correction of the dyn. mat.
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Note that in certain cases, not all the rotational asr
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can be applied (e.g. if there are only 2 atoms in a
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molecule or if all the atoms are aligned, etc.). In
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these cases the supplementary asr are canceled during
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the orthonormalization procedure (see below).
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Finally, in all cases except 'no' a simple correction
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on the effective charges is performed (same as in the
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previous implementation).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: axis
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Type: INTEGER
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Description: indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)
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Default: 3
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lperm
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Type: LOGICAL
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Description: if .true. then calculate Gamma-point mode contributions to
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dielectric permittivity tensor
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Default: .false.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lplasma
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Type: LOGICAL
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Description: if .true. then calculate Gamma-point mode effective plasma
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frequencies, automatically triggers "lperm" = .true.
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Default: .false.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: filout
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Type: CHARACTER
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Description: output file containing phonon frequencies and normalized
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phonon displacements (i.e. eigenvectors divided by the
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square root of the mass and then normalized; they are
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not orthogonal)
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Default: 'dynmat.out'
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: fileig
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Type: CHARACTER
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Description: output file containing phonon frequencies and eigenvectors
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of the dynamical matrix (they are orthogonal)
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Default: ' '
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: filmol
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Type: CHARACTER
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Description: as above, in a format suitable for molden
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Default: 'dynmat.mold'
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: filxsf
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Type: CHARACTER
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Description: as above, in axsf format suitable for xcrysden
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Default: 'dynmat.axsf'
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: loto_2d
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Type: LOGICAL
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Description: set to .true. to activate two-dimensional treatment of LO-TO splitting.
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Default: '.false.'
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Jun 22 17:11:33 CEST 2018
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