Input File Description

Program: pw_export.x / PWscf / Quantum Espresso (version: 6.5)




prefix | outdir | pseudo_dir | psfile | single_file | ascii | pp_file | uspp_spsi


Purpose of pw_export.x:
   Writes PWSCF data for postprocessing purposes in XML format using IOTK lib.
   Wave-functions are collected and written using IO_BASE module.

Structure of the input data:


Namelist: &INPUTPP

prefix STRING
the first part of the name of all the file written by the code
should be equal to the value given in the main calculations.
outdir STRING
Default: "./"
the scratch directory where the massive data-files are written
pseudo_dir STRING
Default: "./"
directory containing pseudopotential (PP) files
psfile(i), i=1,ntyp STRING
Default: (empty string)
files containing i-th pseudopotential, where i=1, ntyp.
PP numbering must follow the ordering defined in the input of pw.x
single_file LOGICAL
Default: .FALSE.
if .TRUE. one-file output is produced
Default: .FALSE.
if .TRUE. output files are textual, otherwise they are partly binary.
pp_file STRING
Default: "prefix.export/"
Output file.

If it is omitted, a directory "prefix.export/" is created
in outdir and some output files are put there. Anyway all the data
are accessible through the "prefix.export/index.xml" file which
contains implicit pointers to all the other files in the
export directory. If reading is done by the IOTK library
all data appear to be in index.xml even if physically it is not.
uspp_spsi LOGICAL
Default: .FALSE.
when using USPP,  if set .TRUE. the code writes S | psi >
and | psi > vectors separately in the output file.
This file has been created by helpdoc utility on Sat Dec 07 13:54:16 CET 2019.