input_description -distribution {Quantum Espresso} -package PWscf -program pw_export.x { toc {} intro { @b {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. @b {Structure of the input data:} ============================ @b &INPUTPP ... @b / } namelist INPUTPP { var prefix -type STRING { status { MANDATORY } info { 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. } } var outdir -type STRING { default { "./" } info { the scratch directory where the massive data-files are written } } var pseudo_dir -type STRING { default { "./" } info { directory containing pseudopotential (PP) files } } dimension psfile -start 1 -end ntyp -type STRING { default { (empty string) } info { files containing i-th pseudopotential, where i=1, ntyp. PP numbering must follow the ordering defined in the input of pw.x } } var single_file -type LOGICAL { default { .FALSE. } info { if .TRUE. one-file output is produced } } var ascii -type LOGICAL { default { .FALSE. } info { if .TRUE. output files are textual, otherwise they are partly binary. } } var pp_file -type STRING { default { "@ref prefix.export/" } info { Output file. If it is omitted, a directory "@ref prefix.export/" is created in outdir and some output files are put there. Anyway all the data are accessible through the "@ref 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. } } var uspp_spsi -type LOGICAL { default { .FALSE. } info { when using USPP, if set .TRUE. the code writes S | psi > and | psi > vectors separately in the output file. } } } }