*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: importexport_binary.x / PWscf / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ Purpose of importexport_binary.x: convert the binary file for the charge density (and for the spin polarization) from the native binary format, that is not machine-independent, to a text-only XML format ("export" phase), and import it back to binary for restarting. Structure of the input data: ============================ &INPUTPP prefix = '...' ... / ======================================================================== NAMELIST: &INPUTPP +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'pwscf' Description: prefix of input file produced by pw.x (wavefunctions are not needed) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Description: directory containing the input data, i.e. the same as in pw.x Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: direction Type: CHARACTER Description: Selects the direction: 'export' : for converting the charge density from the native binary format to text XML format 'import' : for converting a previously exported folder from text XML format to binary format Default: 'export' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: newoutdir Type: CHARACTER Description: directory into which the export data is going to be generated; after the 'import' phase, it can be then used as the outdir to restart for instance a pw.x NSCF calculation Default: './import' if the direction is 'import', './export' if the direction is 'export' +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== :::: Notes ::: Important ! The utility will also expect to find, and copy, the outdir/data-file.xml and the *.UPF pseudopotential files in the "prefix".save subdirectory, and will copy them from the outdir to the newoutdir. It will then convert the charge density and spin polarization files in the correct format. Other files, in particular wavefunctions and the band structure (files eigenvals.xml in the K????? subfolder) are ignored and not copied. If you need also these files, please copy them by hand (they are anyway already in text XML format). Note that while a NSCF calculation does not need the band structure files, many other codes (in particular the post-processing ones) may need them. This file has been created by helpdoc utility on Fri Mar 03 06:56:21 UTC 2017