mirror of https://gitlab.com/QEF/q-e.git
181 lines
5.5 KiB
XML
181 lines
5.5 KiB
XML
<?xml version="1.0" encoding="ISO-8859-1"?>
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<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
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<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
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<input_description distribution="Quantum ESPRESSO" package="turboTDDFPT" program="turbo_spectrum.x" >
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<toc>
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</toc>
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<intro>
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Input data format: { } = optional, [ ] = it depends.
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All quantities whose dimensions are not explicitly specified are in
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RYDBERG ATOMIC UNITS
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BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
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Comment lines in namelists can be introduced by a "!", exactly as in
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fortran code. Comments lines in ``cards'' can be introduced by
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either a "!" or a "#" character in the first position of a line.
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<b>Structure of the input data:</b>
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===============================================================================
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&LR_INPUT
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...
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/
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</intro>
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<namelist name="LR_INPUT" >
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<label> This namelist is always needed !
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</label>
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<var name="prefix" type="CHARACTER" >
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<default> 'pwscf'
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</default>
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<info>
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Sets the prefix for generated and read files. The files
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generated by the ground state pw.x run should have this
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same prefix.
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</info>
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</var>
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<var name="outdir" type="CHARACTER" >
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<default> './'
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</default>
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<info>
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The directory that contains the run critical files, which
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include the files generated by ground state pw.x run.
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</info>
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</var>
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<var name="verbosity" type="INTEGER" >
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<default> 1
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</default>
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<info>
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This integer variable controls the amount of information
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written to standard output.
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</info>
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</var>
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<var name="itermax0" type="INTEGER" >
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<default> 500
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</default>
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<info>
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Number of Lanczos coefficients to be read from the file.
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</info>
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</var>
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<var name="itermax" type="INTEGER" >
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<default> 500
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</default>
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<info>
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The total number of Lanczos coefficients that will be
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considered in the calculation of the polarizability/absorption
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coefficient. If itermax > itermax0, the Lanczos coefficients
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in between itermax0+1 and itermax will be extrapolated.
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</info>
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</var>
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<var name="extrapolation" type="CHARACTER" >
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<default> 'no'
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</default>
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<options>
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<info>
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Sets the extrapolation scheme.
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</info>
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<opt val="'osc'" >
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biconstant extrapolation
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</opt>
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<opt val="'constant'" >
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constant extrapolation
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</opt>
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<opt val="'no'" >
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no extrapolation.
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</opt>
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</options>
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</var>
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<var name="epsil" type="REAL" >
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<default> 0.02
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</default>
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<info>
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The broadening/damping term. In Rydberg units if magnons=.false.,
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in meV if magnons = .true.
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</info>
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</var>
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<var name="units" type="INTEGER" >
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<default> 0
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</default>
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<info>
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The unit system used for the output and the start, end and increment
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input parameters. (only meV used in that case).
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0 = Rydbergs, 1 = Electron volts, 2 = Nanometres per electron volts,
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3 = milli Electron volts (only for magnons=.true.)
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</info>
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</var>
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<var name="start" type="REAL" >
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<default> 0.0
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</default>
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<info>
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The polarizability and the absorption coefficient are computed
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starting from this value. In units set.
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</info>
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</var>
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<var name="end" type="REAL" >
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<default> 2.5
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</default>
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<info>
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The polarizability and the absorption coefficient are computed
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up to this value. In units set.
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</info>
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</var>
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<var name="increment" type="REAL" >
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<default> 0.001
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</default>
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<info>
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Incremental step used to define the mesh between start and end.
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In units set.
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</info>
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</var>
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<var name="ipol" type="INTEGER" >
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<default> 1
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</default>
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<info>
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An integer variable that determines which element of the
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dynamical polarizability will be computed:
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1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
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3 -> alpha_zz(omega). When set to 4, three Lanczos chains
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are sequentially performed and the full polarizability
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tensor and the absorption coefficient are computed.
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</info>
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</var>
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<var name="eels" type="LOGICAL" >
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<default> .false.
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</default>
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<info>
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Must be set to .true. for EELS. EELS-specific operations
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will be performed.
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</info>
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</var>
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<var name="magnons" type="LOGICAL" >
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<default> .false.
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</default>
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<info>
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Must be set to .true. for magnon-calculation post-processing.
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</info>
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</var>
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<var name="td" type="CHARACTER" >
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<default> 'lanczos'
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</default>
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<info>
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When set to 'lanczos', a calculation of the spectrum is
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performed using the Lanczos coefficients.
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When set to 'davidson' or 'david', a calculation of the
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spectrum is performed using the eigenvalues computed
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using the Davidson algorithm. See the variable 'eign_file'.
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</info>
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</var>
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<var name="eign_file" type="CHARACTER" >
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<default> 'pwscf.eigen'
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</default>
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<info>
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The name of the file produced by the turbo_davidson.x code,
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in which are written the eigenvalues.
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</info>
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</var>
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</namelist>
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</input_description>
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