[Wien] wien2phon package

[georg at chem.au.dk]

Dear Sharat

 please attach your INPHON, DISP and POSCAR files which are used by makedisp.pl
and I'll try to have a look at it

  Best wishes Georg

Quoting "Dr. Sharat  Chandra" <sharat at igcar.ernet.in>:

> Dear Dr. Madsen
> 
> I am trying to use the wien2phon package to calculate the phonon modes for 
> the Zn(CN)2 compound. The struct file is attached with the mail. 
> 
> I have followed the instructions in the README file in wien2phon package
> till point 4 (generated POSCAR file, generated DISP file using PHON,
> generated SPOSCAR file (with LSUPER = .T.; NDIM = 1 1 1; DISP = 200), and
> used the attached struct file, which is already a supercell (2x2x2) and
> initialized the wien2k calculation). Now after that when I want to run the
> makedisp.pl command, I get the following error:
> 
> Math::MatrixReal::new_from_rows(): Column mismatch 3 != 6 at 
> /usr/local/wien2k/makedisp.pl line 37
> 
> The command then exits with out any other output.
> 
> I am using the perl-Math-MatrixReal-1.9-1.2.fc4.rf rpm from Dries RPM 
> Repository and perl-5.8.6-15 on a Fedora Core 4 system with ifort 8.1 
> compiler and mkl-7.2.1 libraries.
> 
> Can you please help me to get to the origin of the error? Is it because of 
> some mismatch with the version of perl-Math-MatrixReal module or is it 
> because of some error in the procedure that I have followed?
> 
> With regards
> 
> Sharat Chandra
> 


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885