[Wien] What is the error in nn?

Torsten Andersen thor at physik.uni-kl.de
Wed Nov 5 14:04:47 CET 2003 

Hello,

Kevin just answered that question quite well. Look at the mails with 
subject "precision problem" - there are 3.

Best regards,
Torsten Andersen.

panzhijun2002 at sjtu.edu.cn wrote:
> Hi,all:
>    After "x nn" for a supercell,the errors appear.The errors are as follows:
>   
>  Commandline: x nn 
> Program input is: "2 " 
> 
>   please specify nn-bondlength factor: (usually=2)
> 
>     ATOM  1  Co         ATOM 16  Al        
>  RMT(  1)=2.00000 AND RMT( 16)=1.80000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM  2  Co         ATOM 15  Si        
>  RMT(  2)=2.00000 AND RMT( 15)=1.80000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM  3  Co         ATOM 14  Si        
>  RMT(  3)=2.00000 AND RMT( 14)=1.80000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM  4  Co         ATOM 13  Si        
>  RMT(  4)=2.00000 AND RMT( 13)=1.80000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM  5  Co         ATOM 12  Si        
>  RMT(  5)=2.00000 AND RMT( 12)=1.80000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM  6  Co         ATOM 11  Si        
>  RMT(  6)=2.00000 AND RMT( 11)=1.80000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM  7  Co         ATOM 10  Si        
>  RMT(  7)=2.00000 AND RMT( 10)=1.80000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM  8  Co         ATOM  9  Si        
>  RMT(  8)=2.00000 AND RMT(  9)=1.80000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM  9  Si         ATOM  8  Co        
>  RMT(  9)=1.80000 AND RMT(  8)=2.00000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM 10  Si         ATOM  7  Co        
>  RMT( 10)=1.80000 AND RMT(  7)=2.00000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM 11  Si         ATOM  6  Co        
>  RMT( 11)=1.80000 AND RMT(  6)=2.00000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM 12  Si         ATOM  5  Co        
>  RMT( 12)=1.80000 AND RMT(  5)=2.00000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM 13  Si         ATOM  4  Co        
>  RMT( 13)=1.80000 AND RMT(  4)=2.00000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM 14  Si         ATOM  3  Co        
>  RMT( 14)=1.80000 AND RMT(  3)=2.00000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM 15  Si         ATOM  2  Co        
>  RMT( 15)=1.80000 AND RMT(  2)=2.00000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
> 
>     ATOM 16  Al         ATOM  1  Co        
>  RMT( 16)=1.80000 AND RMT(  1)=2.00000
>  SUMS TO 3.80000  LT.  NN-DIST= 4.31423
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: Mult not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
>  ERROR: ityp not equal. PLEASE CHECK outputnn-file
> FORTRAN STOP NN created a new CASE.STRUCT_NN FILE
> 0.440u 0.000s 0:00.44 100.0%	0+0k 0+0io 97pf+0w
> 
> 
>  How to solve the problem?Please help me.Thank you.
> 
>  

-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/

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