[Wien] structure file runs without error on SCF but same structure file gives error on optimization

[Rocquefelte]

An RMT of 1.2 bohr is quite small already. Is it for a very light element?
Could you give more details about the structure? It will be easier to 
help you.
Here, the present problem could be related to an error in the structure 
file.

Regards

Xavier


On 04/23/2012 02:48 AM, qwef fwefwe wrote:
> Dear and Respected Wien2k users
> During first cycle of optimization the fallowing error appears
>
> Error in LAPW1
>  'NN' - overlapping spheres
>  'NN' - RMT( 1)=2.20000 AND RMT( 3)=1.20000
>  'NN' - SUMS TO 3.40000 GT NNN-DIST= 3.33304
>
>
> It is worthy to note that same structure file is running succescfully 
> for GGA/LDA . I tried to adjust the RMT values but still the same 
> error appears. I have used RMT values of 2.2, 1.6 and 1.2 for the 
> first ,second and  third atom respectively . Kindly guide me to 
> overcome this problem
>
> Thank you all
>
>
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