[Wien] error in lapw2

[Jianfeng Zhu]

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?

Peter


----- Original Message -----
From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be>
Date: Monday, January 7, 2008 1:00 pm
Subject: Re: [Wien] error in lapw2
To: wien at zeus.theochem.tuwien.ac.at

> 
> > When I run the SCF using "TOT" in case.in2, it goes just fine. 
> But   
> > when I change the modul to "EFG" in case.in2, it says "Error 
> in   
> > Lapw2". Does anyone know why? Please help me out. Thank you 
> very much.
> 
> lapw2 with the EFG switch is meant to be used only once (x 
> lapw2  
> -all-your-options) after completion of the scf cycle. If it 
> leaves the  
> 'error in lapw2' message in the error file, that's probably 
> normal. As  
> long as it displays 'LAPW2 END' or something like this on your 
> screen,  
> it's OK.
> 
> Stefaan
> 
> 
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