*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***

------------------------------------------------------------------------
INPUT FILE DESCRIPTION

Program: q2r.x / PHonon / Quantum ESPRESSO (version: 6.7GPU)
------------------------------------------------------------------------


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 Thu Apr 22 16:16:57 CEST 2021
