TABLE OF CONTENTS
INTRODUCTION
&INPUTPP
prefix | outdir | direction | newoutdir
Notes
Important !
INTRODUCTION
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
|
|---|
| prefix |
CHARACTER |
| Default: |
'pwscf'
|
prefix of input file produced by pw.x
(wavefunctions are not needed)
|
| outdir |
CHARACTER |
| Default: |
value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
|
directory containing the input data, i.e. the same as in pw.x
|
| direction |
CHARACTER |
| Default: |
'export'
|
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
|
| newoutdir |
CHARACTER |
| Default: |
'./import' if the direction is 'import',
'./export' if the direction is 'export'
|
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
|
|
|
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.
|