[Wien] lapw1.error in atomic energy calculation

[Torsten Andersen]

Dear Mr. Zhou,

the struct file below is invalid. This file is in fixed-format, which 
means that every character has to be in the exact place where it should 
be... that NN thinks you have an "atom 0" is an indication that the file 
is not correctly built (alternatively that your compiler is corrupt).

Best regards,
Torsten Andersen.

lin zhou wrote:
> Dear all:
>     When I caculate the atomic energy with FLAPW, there is error 
> information in Lapw1as follow:
> 'NN' - overlapping spheres
>  'NN' - RMT( 1)=2.30000 AND RMT( 0)=0.00000                               
>  'NN' - SUMS TO 2.30000 GT NNN-DIST= 0.00000  
>     
>    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:    1.0000000 0.00! 00000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   48      NUMBER OF SYMMETRY OPERATIONS   
>  
>  How to deal with this? Any comments are welcome.Thanks in advance.
>  
> Best regareds                      
> 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/