[Wien] QTL-B error

[Ghosh SUDDHASATTWA]

Try to change the global energy parameter in case.in1 file from the default
value of 0.30 to 0.90 or 1.0 

 

What is your RKmax? 

Hf would require around 8.00. 

What is the MT radius (RMT)  in the struct file? 

See by changing it to 2.5. 

 

 

Cheers 

Suddhasattwa Ghosh 

 

 

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From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Pooja Rana
Sent: Saturday, December 26, 2009 1:59 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] QTL-B error

 


Respected sir,

during working on HfN,VN, i have faced a problem LAPW2 QTL-B,ghost bands
error, i tired of  solving this.I have also tried the solution given in FAQ
of WIEN2K, but the problem remains as it is,plz give me solution.

 

Thanks in advance.

Pooja Rana 
Research Scholar 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA





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