[Wien] [Wien2k Users] TOLF parameter in case.inM file

[Ghosh SUDDHASATTWA]

Thanks Stefaan, 
I got the hint.

SG 


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Tuesday, April 13, 2010 3:42 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] TOLF parameter in case.inM file


You are confusing the convergence of forces to a definite value within 
the scf cycle and convergence of forces towards zero within a set of 
geometry optimization steps.

Stefaan

Ghosh SUDDHASATTWA wrote:
> Dear Wien2k Users,
> 
> The default value of tolf parameter is 2.0 as given in the UG.
> 
> TOLF: Force tolerance, geometry optimization will stop when all forces 
> are below tolf
> 
> Then when we prepare the commandline
> 
> We get
> 
> Min -j "run_lapw -I -fc 1.0 -I 40"
> 
> It should have been -fc 2.0
> 
> When I change tolf to 0.50 in the case.inM
> 
> And I write
> 
> Min -j "run_lapw -I -fc 0.1 -I 40"
> 
> It seems to work fine
> 
> But why? I did not understand
> 
>  
> 
> Any suggestions would be of great help
> 
>  
> 
> SG
> 
>  
> 
>  
> 
>  
> 
> 
> ------------------------------------------------------------------------
> 
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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be
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