[Wien] error in lapw2

[Jianfeng Zhu]

It does give out the EFG results. It's so fast because I am just trying a very simple example, Indium. To calculate the EFG, can I just run lapw2 alone or do I need run SCF first? Thank you for your help.

Peter 

----- Original Message -----
From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be>
Date: Monday, January 7, 2008 4:11 pm
Subject: Re: [Wien] error in lapw2
To: wien at zeus.theochem.tuwien.ac.at

> Quoting Jianfeng Zhu <jzhu32 at uwo.ca>:
> 
> > Thank you for answering. As you said, I run the SCF first and 
> then   
> > run the "x lapw2"
> > It shows the following information on the screen "0.104u 
> 0.026s   
> > 0:00.32 37.5%     0+0k 0+0io 1pf+0w",
> > but it still says "error in lapw2". Is it ok?
> 
> 0.32 s execution time seems to be very fast... Does it produce 
> a  
> case.output2(up/dn) file with content? If not: did you use the 
> same  
> options for your 'x lapw2' as were used during scf (see :log 
> or  
> case.dayfile at the entries for lapw2)?
> 
> Stefaan
> 
> 
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