[Wien] how to generate valid struct file in atomic energy calculation

[Peter Blaha]

Are you using the most recent WIEN2k version ?

Eventually try reducing the lattice parameters to 25.

>    When I calculate the atomic energy with FLAPW, there is error information in Lapw1 as follow:
> 'NN' - overlapping spheres
>  'NN' - RMT( 1)=2.30000 AND RMT( 0)=0.00000                                
>  'NN' - SUMS TO 2.30000 GT NNN-DIST= 0.00000 
>     I was told that my struct file is invalid. But I don't know how to generate valid struct file in atomic energy calculation.    
>     My struct file is:
> 
> Title                                                                          
> F   LATTICE,NONEQUIV.ATOMS:  1                                                 
> ! MODE OF CALC=RELA unit=bohr                                                    
>  30.000000 30.000000 30.000000 90.000000 90.000000 90.000000                   
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> Ni         NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 28.0                   
> LOCAL ROT MATRIX:    1.00! 00000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   48      NUMBER OF SYMMETRY OPERATIONS   
> 
>  
> How to generate valid struct file in atomic energy calculation? Any comments are welcome. Thanks in advance.
>  
> Best regards  
>   
> 
> 
> 
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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