[Wien] pb with Au (111)

[ahmad gharleghi]

Dear Ben
First chek your matricses in case.struct,then if there were no error,
Give an indexes for same atoms.
regard you.



On 11/30/05, Benali Ben <kanoun_benali at yahoo.fr> wrote:
>
>  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
>  ERR!
>  OR: 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. PLEAS!
>  E 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,
>
>
>
>  <http://compose/?To=wien@zeus.theochem.tuwien.ac.at&YY=8807&order=down&sort=date&pos=0&view=a&head=b>
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