[Wien] lstart error

[Stefaan Cottenier]

 > Madsen & Novak notes
> say that for the starting density we need to do spin polarized 
> calculations with only the impurity (Europium in my case) in the spin 
> polarized state.  I do not know how to achieve that for Iodine atoms 
> which seem to have one electron more in one of the spin states.

Like this:

I
Kr 5
4, 2,2.0  N
4, 2,2.0  N
4,-3,3.0  N
4,-3,3.0  N
5,-1,1.0  N
5,-1,1.0  N
5, 1,1.0  N
5, 1,1.0  N
5,-2,1.5  N   <==== changed
5,-2,1.5  N   <==== changed


>  So I 
> left that and continued with init_lapw and got stuck at the below 
> mentioned error.

> LSTART ENDS
> 1.165u 0.022s 0:06.57 17.9% 0+0k 0+4io 0pf+0w
> ERROR !!! nstop,iter,tets,test 362 2 9.999999974752427E-007 
> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 

You got this 24 times, i.e. for all your atoms. It means lstart did not 
succeed to make the free atom calculations, for none of your atoms. 
Something is seriously wrong. Hint: make a case.struct for simple cubic 
Eu, simple cubic I and simple cubic Sr (any lattice constant), and 
initialize these. That will probably tell you where the problem is, and 
it is easier to reason about such a case than one with 24 atoms.

Stefaan


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Stefaan Cottenier
Center for Molecular Modeling
Ghent University
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