[Wien] Error in lapw_mini

[Ghosh SUDDHASATTWA]

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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