[Wien] Error in lapw_mini

[Rocquefelte]

Dear Ghosh,

I don't know exactly what you did, but if the atomic forces on the atoms 
are significant, then in the next step of the geometry optimization a 
new structure is generated with new bond lengths ...
It can then appears some overlapping. You have to check the last 
structure and reduce in a sufficient amount the RMT before starting the 
geometry optimization (5% or more).

Regards

Xavier


Ghosh SUDDHASATTWA a écrit :
>
> Dear Xavier,
>
> Thank you for the mail. In fact, I had used the option after I saved 
> the structure file. I had initialized SCF before I did geometry 
> optimization. If there was a problem in the overlapping spheres, x nn 
> would have given an error during SCF. It did not, and SCF converged in 
> 21 cycles. SCF also converged with spin orbit coupling. Only during 
> mini_lapw, I am getting this error.
>
> I am quite confused as there wasn't any error during SCF initialization.
>
>  
>
> Thank you
>
> SG
>
>  
>
>  
>
> ------------------------------------------------------------------------
>
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at 
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of 
> *Rocquefelte
> *Sent:* Monday, July 12, 2010 10:17 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Error in lapw_mini
>
>  
>
> Dear Ghosh,
>
> You have to reduce your RMT before doing a geometry optimization.
> For this purpose use the following tool in Structgen:
>
> "set automatically RMT and continue editing "
>
> Regards
>
> Xavier
>
>
>
> Ghosh SUDDHASATTWA a écrit :
>
> Dear Wien2k users,
>
> I have got an error during lapw_mini
>
> 'NN' - overlapping spheres
>
>  'NN' - RMT(   5)=2.34000 AND RMT(   8)=2.34000
>
>  'NN' - SUMS TO 4.68500 WITHIN  0.00500 OF NNN-DIST= 4.68272
>
>  
>
> There are 8 inequivalent atoms in the monoclinic lattice. The case.inM 
> looks like
>
> NEW1 1.00 0.35      # PORT/NEWT;  tolf, Initial Trust Radius
>
> 1.0 0.0 1.0 1.0   #Atom    1 Generated by pairhess
>
> 1.0 0.0 1.0 1.0   #Atom    2 Generated by pairhess
>
> 1.0 0.0 1.0 1.0   #Atom    3 Generated by pairhess
>
> 1.0 0.0 1.0 1.0   #Atom    4 Generated by pairhess
>
> 1.0 0.0 1.0 1.0   #Atom    5 Generated by pairhess
>
> 1.0 0.0 1.0 1.0   #Atom    6 Generated by pairhess
>
> 1.0 0.0 1.0 1.0   #Atom    7 Generated by pairhess
>
> 1.0 0.0 1.0 1.0   #Atom    8 Generated by pairhess
>
>  
>
> I had changed the PORT option to NEW1 option since in the former case, 
> I got the message that "forces/energies may be inconsistent"
>
> In NEW1 option also, the error on overlapping spheres had come. I had 
> done the initialization with and without (using in1new switch) spin 
> orbit coupling.
>
> Can anybody tell me as to what could be wrong in this and how to 
> correct it.
>
>  
>
> With the best regards
>
> Suddhasattwa
>
>  
>
>  
>
>  
>
>
> ------------------------------------------------------------------------
>
>
>  
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