[Wien] pb with Au (111)

[Benali Ben]

 Dear Wien2k users,
 
 I have used the struct file of Au (111), when I start the initialisation, I have this error :
  Commandline: x nn 
  Program input is: "2           " 
  
   
  please specify nn-bondlength factor: (usually=2)

    ATOM  1  Au         ATOM  1  Au        
 RMT(  1)=2.60000 AND RMT(  1)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM  2  Au         ATOM  2  Au        
 RMT(  2)=2.60000 AND RMT(  2)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM  3  Au         ATOM  3  Au        
 RMT(  3)=2.60000 AND RMT(  3)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM  4  Au         ATOM  4  Au        
 RMT(  4)=2.60000 AND RMT(  4)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM  5  Au         ATOM  5  Au        
 RMT(  5)=2.60000 AND RMT(  5)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM  6  Au         ATOM  7  Au        
 RMT(  6)=2.60000 AND RMT(  7)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM  7  Au         ATOM  6  Au        
 RMT(  7)=2.60000 AND RMT(  6)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM  8  Au         ATOM  8  Au        
 RMT(  8)=2.60000 AND RMT(  8)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM  9  Au         ATOM  9  Au        
 RMT(  9)=2.60000 AND RMT(  9)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM 10  Au         ATOM 10  Au        
 RMT( 10)=2.60000 AND RMT( 10)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM 11  Au         ATOM 11  Au        
 RMT( 11)=2.60000 AND RMT( 11)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997

    ATOM 12  Au         ATOM 12  Au        
 RMT( 12)=2.60000 AND RMT( 12)=2.60000
 SUMS TO 5.20000  LT.  NN-DIST= 5.44997
 ERROR: Mult 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: Mult 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: Mult 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: Mult 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: Mult 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
STOP NN created a new CASE.STRUCT_NN FILE
0.1u 0.0s 0:00 55% 108+483k 0+0io 2pf+0w

How to overcome this error ? can some one help me.
best regards,


 
 


 

		
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