mirror of https://gitlab.com/QEF/q-e.git
105 lines
3.6 KiB
Plaintext
105 lines
3.6 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: importexport_binary.x / PWscf / Quantum Espresso (version: svn)
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------------------------------------------------------------------------
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Purpose of importexport_binary.x:
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convert the binary file for the charge density (and
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for the spin polarization) from the native binary
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format, that is not machine-independent, to a text-only
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XML format ("export" phase), and import it back to
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binary for restarting.
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Structure of the input data:
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============================
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&INPUTPP
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prefix = '...'
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...
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/
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========================================================================
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NAMELIST: &INPUTPP
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: prefix of input file produced by pw.x
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(wavefunctions are not needed)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Description: directory containing the input data, i.e. the same as in pw.x
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Default: value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: direction
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Type: CHARACTER
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Description:
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Selects the direction:
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'export' :
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for converting the charge density from the
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native binary format to text XML format
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'import' :
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for converting a previously exported folder
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from text XML format to binary format
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Default: 'export'
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: newoutdir
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Type: CHARACTER
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Description: directory into which the export data is going to be
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generated; after the 'import' phase, it can be then used as
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the outdir to restart for instance a pw.x NSCF calculation
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Default: './import' if the direction is 'import',
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'./export' if the direction is 'export'
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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:::: Notes
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::: Important !
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The utility will also expect to find, and copy, the
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outdir/data-file.xml and the *.UPF pseudopotential files in the
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"prefix".save subdirectory, and will copy them from the outdir
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to the newoutdir. It will then convert the charge density and
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spin polarization files in the correct format. Other files,
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in particular wavefunctions and the band structure (files
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eigenvals.xml in the K????? subfolder) are ignored and not
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copied.
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If you need also these files, please copy them by hand (they
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are anyway already in text XML format).
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Note that while a NSCF calculation does not need the
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band structure files, many other codes (in particular the
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post-processing ones) may need them.
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This file has been created by helpdoc utility on Fri Jun 22 17:11:37 CEST 2018
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