[Wien] [Wien2k Users] Generation of parabolicfit_lapw script

[Gerhard Fecher]

The 
 parabolfit_lapw
script should be in youre Wien2k programm folder, it generates the necessary files and calls eosfit6.

Check the script about the switches you need to run it and how it works.

in 2D cases (parameter -t 2) it might appear that '*a+c*.scf' does not work, then just
use '*.scf' but take care that there are no other scf files in youre folder with the calculation.

The problem seems to be the + character in the filename, that is not recognized.
It also does not allow to open the files from W2WEB (I did not check why ?)
As a workarround I just replaced $scf in the sript by '*.scf' for the 2D option:
  grepline_lapw :ene '*.scf' 1 -s | cut -c40- >$file.ene
  grepline_lapw :lat '*.scf' 1 -s | cut -c36- >$file.latparam



Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ghosh SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Mittwoch, 31. März 2010 05:28
An: 'A Mailing list for WIEN2k users'
Betreff: [Wien] [Wien2k Users] Generation of parabolicfit_lapw script

Dear Wien2k Users,
Does anybody know as to how we can generate the parabolicfit_lapw script from the scf and struct files
How to generate case.ene and case.latparam.
There is no information in the mailing list regarding this.
Suddhasattwa Ghosh