[Wien] wien2phon

[georg@chem.au.dk]

You are aware that you should run a scf calc in every case_xx subdirectory?

The script complains that there is no scf file

  BW Georg

Quoting hiromasa kaibe <h-kaibe at dd.em-net.ne.jp>:

> Dear Sharat and Georg
> 
> I am trying to set up wien2package. Your communications on September
> 2005 are helpful for me, then am following to Sharat's procedure on Si
> test case.
> WIEN2POSCAR seems to be well done. POSCAR was generated as attached.
> Using INPHON as described by Sharat on 26 Sep. 2005, running "phon" gave
> me "DISP" as attached too.
> 
> Then, SPOSCAR was copied to POSCAR, W2K scf finished. Makedisp.pl also
> generated the folders CASE_00 to CASE_23. Each folder has CASE_??.struct
> and .job files. Finally, extract.pl supplys FORCE but context looks
> strange as attached, too. 
> My system is ifort 8 + mkl 7 on Fedora 3. W2K version is ver.7.
> 
> No output like DOS are obtained. Could you give me any advice ?
> 
> Many thanks in advance,
> Hiromasa
> 


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm