mirror of https://gitlab.com/QEF/q-e.git
155 lines
4.7 KiB
XML
155 lines
4.7 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="PHonon" program="q2r.x" >
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<toc>
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</toc>
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<intro>
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<b>Purpose of q2r.x:</b>
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It reads force constant matrices C(q) produced by the <b>ph.x</b> code
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for a grid of q-points and calculates the corresponding set
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of interatomic force constants (IFC), C(R)
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<b>Input data format:</b> [ ] = it depends
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<b>Structure of the input data:</b>
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========================================================================
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<b>&INPUT</b>
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...specs of namelist variables...
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<b>/</b>
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[ nr1 nr2 nr3
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nfile
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file(1)
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file(2)
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...
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file(nfile) ]
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</intro>
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<namelist name="INPUT" >
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<var name="fildyn" type="CHARACTER" >
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<status> REQUIRED
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</status>
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<info>
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Input file name (must be specified).
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<b>"fildyn"0</b> contains information on the q-point grid
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<b>"fildyn"1-N</b> contain force constants C_n = C(q_n),
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where <b>n = 1,...N</b>, where N is the number of
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q-points in the irreducible brillouin zone.
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Normally this should be the same as specified on input
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to the phonon code.
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In the non collinear/spin-orbit case the files
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produced by <b>ph.x</b> are in .xml format. In this case
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<ref>fildyn</ref> is the same as in the phonon code + the
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.xml extension.
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</info>
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</var>
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<var name="flfrc" type="CHARACTER" >
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<status> REQUIRED
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</status>
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<info>
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Output file containing the IFC in real space (must be specified)
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</info>
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</var>
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<var name="zasr" 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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Indicates the type of Acoustic Sum Rules used for the Born
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effective charges.
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Allowed values:
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</info>
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<opt val="'no'" >
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no Acoustic Sum Rules imposed (default)
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</opt>
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<opt val="'simple'" >
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previous implementation of the asr used
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(3 translational asr imposed by correction of
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the diagonal elements of the force-constants matrix)
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</opt>
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<opt val="'crystal'" >
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3 translational asr imposed by optimized
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correction of the IFC (projection)
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</opt>
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<opt val="'one-dim'" >
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3 translational asr + 1 rotational asr
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imposed by optimized correction of the IFC (the
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rotation axis is the direction of periodicity; it
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will work only if this axis considered is one of
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the cartesian axis).
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</opt>
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<opt val="'zero-dim'" >
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3 translational asr + 3 rotational asr
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imposed by optimized correction of the IFC.
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</opt>
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<info>
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Note that in certain cases, not all the rotational asr
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can be applied (e.g. if there are only 2 atoms in a
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molecule or if all the atoms are aligned, etc.).
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In these cases the supplementary asr are cancelled
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during the orthonormalization procedure (see below).
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</info>
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</options>
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</var>
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<var name="loto_2d" type="LOGICAL" >
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<info>
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set to <b>.true.</b> to activate two-dimensional treatment
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of LO-TO splitting.
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</info>
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</var>
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</namelist>
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<choose>
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<when test="file {fildyn}0 does not exist" >
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<message>
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If a file <b>"fildyn"0</b> is not found, the code will ignore variable
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<ref>fildyn</ref> and will try to read from the following cards the missing
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information on the q-point grid and file names:
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</message>
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<linecard>
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<vargroup type="INTEGER" >
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<var name="nr1" >
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</var>
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<var name="nr2" >
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</var>
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<var name="nr3" >
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</var>
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<info>
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dimensions of the FFT grid formed by the q-point grid
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</info>
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</vargroup>
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</linecard>
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<card name="fileSpecs" nameless="1" >
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<syntax>
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<line>
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<var name="nfile" type="INTEGER" >
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<info>
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number of files containing C(q_n), n=1,<ref>nfile</ref>
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</info>
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</var>
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</line>
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<table name="file_n" >
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<rows start="1" end="nfile" >
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<col name="file" type="CHARACTER" >
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<info>
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names of the files containing C(q_n), n=1,<ref>nfile</ref>
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Note that the name and order of files is not important as
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long as <b>q=0 is the first</b>.
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</info>
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</col>
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</rows>
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</table>
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</syntax>
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</card>
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</when>
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</choose>
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</input_description>
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