Input File Description

Program: turbo_magnon.x / turboMAGNON / Quantum ESPRESSO (version: 7.2)

TABLE OF CONTENTS

INTRODUCTION

&LR_INPUT

prefix | outdir | restart | restart_step | lr_verbosity | disk_io

&LR_CONTROL

itermax | pseudo_hermitian | approximation | ipol | q1 | q2 | q3

INTRODUCTION

    Input data format: { } = optional, [ ] = it depends.

All quantities whose dimensions are not explicitly specified are in
RYDBERG ATOMIC UNITS

BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE

Comment lines in namelists can be introduced by a "!", exactly as in
fortran code. Comments lines in ``cards'' can be introduced by
either a "!" or a "#" character in the first position of a line.

Structure of the input data:
===============================================================================

&LR_INPUT
  ...
/

&LR_CONTROL
  ...
/
   

Namelist: &LR_INPUT

This namelist is always needed !

prefix CHARACTER
Default: 'pwscf'
Sets the prefix for generated and read files. The files
generated by the ground state pw.x run must have this
same prefix.
         
outdir CHARACTER
Default: './'
The directory that contains the run critical files, which
include the files generated by ground state pw.x run.
         
restart LOGICAL
Default: .false.
When set to .true., turbo_magnons.x will attempt to restart
from a previous interrupted calculation. (see restart_step
variable).
Beware, if set to .false. turbo_magnons.x will OVERWRITE any
previous runs.
         
restart_step INTEGER
Default: itermax
The code writes restart files every restart_step iterations.
Restart files are automatically written at the end of
itermax Lanczos steps.
         
lr_verbosity INTEGER
Default: 1
This integer variable controls the amount of information
written to standard output.
         
disk_io CHARACTER
Default: 'default'
    Fine control of disk usage. Currently only 'reduced' is
supported where no restart files are written, apart from
the 'default' mode.
         

Namelist: &LR_CONTROL

itermax INTEGER
Default: 500
Number of Lanczos iterations to be performed.
         
pseudo_hermitian LOGICAL
Default: .true.
When set to .true. the pseudo-Hermitian Lanczos
algorithm is used. When set to .false. the
non-Hermitian Lanczos biorthogonalization algorithm
is used (which is two times slower).
         
approximation CHARACTER
Default: 'TDDFT'
A string describing a level of theory:
'TDDFT'            - Time-Dependent Local Density Approximation or
                     Time-Dependent Generalized Gradient Approximation
                     (depending on the XC functional),
'IPA'              - Independent Particle Approximation,
         
ipol INTEGER
Default: 1
An integer variable that determines which element of the
dynamical magnetic susceptibility will be computed:
1 -> chi_xx(omega), 2 -> chi_yy(omega), and
3 -> chi_zz(omega). When set to 4, three Lanczos chains
are sequentially performed and the full susceptibility
tensor is computed.
         
q1, q2, q3 REAL
Default: 1.0, 1.0, 1.0
The values of the transferred momentum q = (q1, q2, q3)
in Cartesian coordinates in units of 2pi/a, where
"a" is the lattice parameter.
         
This file has been created by helpdoc utility on Thu Mar 30 12:14:13 CEST 2023.