*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: q2r.x / PHonon / Quantum ESPRESSO (version: 6.6)
------------------------------------------------------------------------
Purpose of q2r.x:
It reads force constant matrices C(q) produced by the ph.x code
for a grid of q-points and calculates the corresponding set
of interatomic force constants (IFC), C(R)
Input data format: [ ] = it depends
Structure of the input data:
========================================================================
&INPUT
...specs of namelist variables...
/
[ nr1 nr2 nr3
nfile
file(1)
file(2)
...
file(nfile) ]
========================================================================
NAMELIST: &INPUT
+--------------------------------------------------------------------
Variable: fildyn
Type: CHARACTER
Status: REQUIRED
Description: Input file name (must be specified).
"fildyn"0 contains information on the q-point grid
"fildyn"1-N contain force constants C_n = C(q_n),
where n = 1,...N, where N is the number of
q-points in the irreducible brillouin zone.
Normally this should be the same as specified on input
to the phonon code.
In the non collinear/spin-orbit case the files
produced by ph.x are in .xml format. In this case
"fildyn" is the same as in the phonon code + the
.xml extension.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: flfrc
Type: CHARACTER
Status: REQUIRED
Description: Output file containing the IFC in real space (must be specified)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: zasr
Type: CHARACTER
Default: 'no'
Description:
Indicates the type of Acoustic Sum Rules used for the Born
effective charges.
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 force-constants matrix)
'crystal' :
3 translational asr imposed by optimized
correction of the IFC (projection)
'one-dim' :
3 translational asr + 1 rotational asr
imposed by optimized correction of the IFC (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 IFC.
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 cancelled
during the orthonormalization procedure (see below).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: loto_2d
Type: LOGICAL
Description: set to .true. to activate two-dimensional treatment
of LO-TO splitting.
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
________________________________________________________________________
* IF file {fildyn}0 does not exist :
If a file "fildyn"0 is not found, the code will ignore variable
"fildyn" and will try to read from the following cards the missing
information on the q-point grid and file names:
========================================================================
Line of input:
nr1 nr2 nr3
DESCRIPTION OF ITEMS:
+--------------------------------------------------------------------
Variables: nr1, nr2, nr3
Type: INTEGER
Description: dimensions of the FFT grid formed by the q-point grid
+--------------------------------------------------------------------
===End of line-of-input=================================================
========================================================================
CARD:
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
nfile
file(1)
file(2)
. . .
file(nfile)
/////////////////////////////////////////
DESCRIPTION OF ITEMS:
+--------------------------------------------------------------------
Variable: nfile
Type: INTEGER
Description: number of files containing C(q_n), n=1,"nfile"
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file
Type: CHARACTER
Description: names of the files containing C(q_n), n=1,"nfile"
Note that the name and order of files is not important as
long as q=0 is the first.
+--------------------------------------------------------------------
===END OF CARD==========================================================
ENDIF
________________________________________________________________________
This file has been created by helpdoc utility on Mon Jul 19 14:16:03 CEST 2021
