*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: q2r.x / PHonon / Quantum ESPRESSO (version: 7.5) ------------------------------------------------------------------------ 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. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_lr Type: LOGICAL Default: .false. Description: set to .true. to write long-range IFC into q2r IFC file. This is required when enforcing asr='all' for infrared- active solids in matdyn. An additional column will be written for long-range part of IFC for text format, while a tag named IFC_LR will be created for xml format. +-------------------------------------------------------------------- ===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 Wed Sep 03 14:23:33 CEST 2025