[Wien] problems regarding using wien2k for TiC

[swati chaudhury]

Hello, 
 I think you did not install wien2k properly. Was there any warning or error message in the time of installation? check it.
best wishes.
swati chaudhury

--- On Thu, 17/6/10, Varsha Goyal <email.varsha at gmail.com> wrote:

From: Varsha Goyal <email.varsha at gmail.com>
Subject: [Wien] problems regarding using wien2k for TiC
To: pblaha at theochem.tuwien.ac.at
Cc: wien at zeus.theochem.tuwien.ac.at
Date: Thursday, 17 June, 2010, 1:04 PM

Dear Prof. Blaha & Wien users,
We have recently procured Wien2K .
 After installation in Linux environment we were testing the software as
 per guidelines. We are facing following problems because of which we 
are not able to proceed further. We need guidance and help to resolve 
the problems. The problems encountered are as follows:
1) As per 
guidelines while generating structure file for TiC, RMT is not generated
 by ' set automatically RMT and continue editing' -->' Reduce RMT by 
3%' --> ' do it'. It generates z values but not RMTs. The structure 
file obtained(in pink) shows blank spaces for RMTs.

2)On editing 
structure file and manually feeding RMT values as 2.0000 and 1.9000 for 
Ti and C atoms structure file with given RMTs is obtained.

3)"Execution

 | Initialize calc" does not give green highlighted steps rather pink 
highlighted
 steps are obtained. On pressing highlighted buttons following is 
observed:
x nn gives : program input 2; output  /wienroot/nn: command
 not found
                 0.001u 0.002s 0.00.00 0.0% 0+0k 0+0io 
0pf+0w
                 error: command/wienroot/nn  upnn.def  failed
continue

 with
initlapw -->
view output nn -->   system error
                           

 can't read file//wien2kdata/lapw/TiC/TiC.output nn
I will appreciate
 if any body helps me to properly handle the software to find out 
Electron Energy bands and Density of States of TiC  as example and to 
apply it to real problems.
Thanks in
 advance.
Dr. K. S. Sharma & Dr. Varsha Goyal
The IIS 
University, Jaipur (India)

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