mirror of https://gitlab.com/QEF/q-e.git
236 lines
7.7 KiB
XML
236 lines
7.7 KiB
XML
<?xml version="1.0" encoding="ISO-8859-1"?>
|
|
<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
|
|
<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
|
|
|
|
<input_description distribution="Quantum ESPRESSO" package="turboEELS" program="turbo_eels.x" >
|
|
<toc>
|
|
</toc>
|
|
<intro>
|
|
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.
|
|
|
|
<b>Structure of the input data:</b>
|
|
===============================================================================
|
|
|
|
&LR_INPUT
|
|
...
|
|
/
|
|
|
|
&LR_CONTROL
|
|
...
|
|
/
|
|
</intro>
|
|
<namelist name="LR_INPUT" >
|
|
<label> This namelist is always needed !
|
|
</label>
|
|
<var name="prefix" type="CHARACTER" >
|
|
<default> 'pwscf'
|
|
</default>
|
|
<info>
|
|
Sets the prefix for generated and read files. The files
|
|
generated by the ground state pw.x run must have this
|
|
same prefix.
|
|
</info>
|
|
</var>
|
|
<var name="outdir" type="CHARACTER" >
|
|
<default> './'
|
|
</default>
|
|
<info>
|
|
The directory that contains the run critical files, which
|
|
include the files generated by ground state pw.x run.
|
|
</info>
|
|
</var>
|
|
<var name="restart" type="LOGICAL" >
|
|
<default> .false.
|
|
</default>
|
|
<info>
|
|
When set to .true., turbo_eels.x will attempt to restart
|
|
from a previous interrupted calculation. (see <ref>restart_step</ref>
|
|
variable).
|
|
Beware, if set to .false. turbo_eels.x will OVERWRITE any
|
|
previous runs.
|
|
</info>
|
|
</var>
|
|
<var name="restart_step" type="INTEGER" >
|
|
<default> itermax
|
|
</default>
|
|
<info>
|
|
The code writes restart files every restart_step iterations.
|
|
Restart files are automatically written at the end of
|
|
itermax Lanczos steps.
|
|
</info>
|
|
</var>
|
|
<var name="lr_verbosity" type="INTEGER" >
|
|
<default> 1
|
|
</default>
|
|
<info>
|
|
This integer variable controls the amount of information
|
|
written to standard output.
|
|
</info>
|
|
</var>
|
|
<var name="disk_io" type="CHARACTER" >
|
|
<default> 'default'
|
|
</default>
|
|
<info>
|
|
Fine control of disk usage. Currently only 'reduced' is
|
|
supported where no restart files are written, apart from
|
|
the 'default' mode.
|
|
</info>
|
|
</var>
|
|
</namelist>
|
|
<namelist name="LR_CONTROL" >
|
|
<var name="approximation" type="CHARACTER" >
|
|
<default> 'TDDFT'
|
|
</default>
|
|
<options>
|
|
<info> A string describing a level of theory:
|
|
</info>
|
|
<opt val="'TDDFT'" >
|
|
Time-Dependent Local Density Approximation or
|
|
Time-Dependent Generalized Gradient Approximation
|
|
(depending on the XC functional)
|
|
</opt>
|
|
<opt val="'IPA'" >
|
|
Independent Particle Approximation (IPA)
|
|
</opt>
|
|
<opt val="'RPA_with_CLFE'" >
|
|
Random Phase Approximation (RPA) with
|
|
Crystal Local Field Effects (CLFE)
|
|
</opt>
|
|
</options>
|
|
</var>
|
|
<vargroup type="REAL" >
|
|
<var name="q1" >
|
|
</var>
|
|
<var name="q2" >
|
|
</var>
|
|
<var name="q3" >
|
|
</var>
|
|
<default> 1.0, 1.0, 1.0
|
|
</default>
|
|
<info>
|
|
The values of the transferred momentum q = (q1, q2, q3)
|
|
in Cartesian coordinates in units of 2pi/a, where
|
|
"a" is the lattice parameter.
|
|
</info>
|
|
</vargroup>
|
|
<var name="calculator" type="CHARACTER" >
|
|
<default> 'lanczos'
|
|
</default>
|
|
<options>
|
|
<info>
|
|
Variable that controls which algorithm is used to compute EELS spectra.
|
|
</info>
|
|
<opt val="'lanczos'" >
|
|
corresponds to the Lanczos recursive algorithm
|
|
</opt>
|
|
<opt val="'sternheimer'" >
|
|
corresponds to the Sternheimer algorithm
|
|
</opt>
|
|
</options>
|
|
</var>
|
|
<var name="itermax" type="INTEGER" >
|
|
<default> 500
|
|
</default>
|
|
<info>
|
|
When <ref>calculator</ref> = 'lanczos', <ref>itermax</ref> is the
|
|
maximum number of Lanczos iterations that will be performed.
|
|
When <ref>calculator</ref> = 'sternheimer', <ref>itermax</ref> is the
|
|
maximum number of iterations in a SCF step for each frequency.
|
|
</info>
|
|
</var>
|
|
<var name="pseudo_hermitian" type="LOGICAL" >
|
|
<default> .true.
|
|
</default>
|
|
<info>
|
|
This variable is used only when <ref>calculator</ref> = 'lanczos'.
|
|
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).
|
|
</info>
|
|
</var>
|
|
<var name="alpha_mix(i)" type="REAL" >
|
|
<default> alpha_mix(1)=0.7
|
|
</default>
|
|
<info>
|
|
This variable is used only when <ref>calculator</ref> = 'sternheimer'.
|
|
Mixing parameter (for the i-th iteration) for updating
|
|
the response SCF potential using the modified Broyden
|
|
method: D.D. Johnson, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.12807">PRB 38, 12807 (1988)</a>.
|
|
</info>
|
|
</var>
|
|
<var name="epsil" type="REAL" >
|
|
<default> 0.02
|
|
</default>
|
|
<info>
|
|
This variable is used only when <ref>calculator</ref> = 'sternheimer'.
|
|
The broadening/damping term (in Rydberg units).
|
|
</info>
|
|
</var>
|
|
<var name="units" type="INTEGER" >
|
|
<default> 0
|
|
</default>
|
|
<info>
|
|
This variable is used only when <ref>calculator</ref> = 'sternheimer'.
|
|
The unit system used for the output, for <ref>start</ref>, <ref>end</ref>,
|
|
and <ref>increment</ref> input parameters.
|
|
0 = Rydbergs, 1 = Electron volts.
|
|
</info>
|
|
</var>
|
|
<var name="start" type="REAL" >
|
|
<default> 0.0
|
|
</default>
|
|
<see> end, increment
|
|
</see>
|
|
<info>
|
|
This variable is used only when <ref>calculator</ref> = 'sternheimer'.
|
|
<ref>start</ref> is the value of frequency starting from which the
|
|
susceptibility and the loss function (-Im(1/eps)) will be computed.
|
|
<ref>start</ref> is specified in units controlled by <ref>units</ref>.
|
|
</info>
|
|
</var>
|
|
<var name="end" type="REAL" >
|
|
<default> 2.5
|
|
</default>
|
|
<see> start, increment
|
|
</see>
|
|
<info>
|
|
This variable is used only when <ref>calculator</ref> = 'sternheimer'.
|
|
<ref>end</ref> is the value of frequency up to which the
|
|
susceptibility and the loss function (-Im(1/eps)) will be computed.
|
|
<ref>end</ref> is specified in units controlled by <ref>units</ref>.
|
|
</info>
|
|
</var>
|
|
<var name="increment" type="REAL" >
|
|
<default> 0.001
|
|
</default>
|
|
<see> start, end
|
|
</see>
|
|
<info>
|
|
This variable is used only when <ref>calculator</ref> = 'sternheimer'.
|
|
<ref>increment</ref> is an incremental step used to define the mesh
|
|
of frequencies between <ref>start</ref> and <ref>end</ref>.
|
|
<ref>increment</ref> is specified in units controlled by <ref>units</ref>.
|
|
</info>
|
|
</var>
|
|
<var name="ethr_nscf" type="REAL" >
|
|
<default> 1.D-11
|
|
</default>
|
|
<info>
|
|
Threshold for the convergence of eigenvalues during
|
|
the iterative diagonalization of the Hamiltonian in
|
|
the non-self-consistent-field (NSCF) calculation at
|
|
k and k+q points. Note, this quantity is NOT extensive.
|
|
</info>
|
|
</var>
|
|
</namelist>
|
|
</input_description>
|