[Wien] Error in TiC suercell nn calculation

[vishal jain]

Dear All

I start with TiC structure file and generate TiC super structure using
STRUCGEN.

After removing one atom is shows following error in nn calculation

WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file



specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
  1.d-5, 20)]
 DSTMAX:   20.0000000000000
 iix,iiy,iiz           3           3           4   49.0724280000000
   49.0724280000000        65.4299040000000

    ATOM  1  Ti         ATOM 10  C
 RMT(  1)=2.17000 AND RMT( 10)=1.77000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM  2  Ti         ATOM  9  C
 RMT(  2)=2.17000 AND RMT(  9)=1.77000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM  3  Ti         ATOM  8  C
 RMT(  3)=2.17000 AND RMT(  8)=1.77000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM  4  Ti         ATOM  9  C
 RMT(  4)=2.17000 AND RMT(  9)=1.77000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM  5  Ti         ATOM  8  C
 RMT(  5)=2.17000 AND RMT(  8)=1.77000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM  6  Ti         ATOM  8  C
 RMT(  6)=2.17000 AND RMT(  8)=1.77000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM  7  Ti         ATOM  8  C
 RMT(  7)=2.17000 AND RMT(  8)=1.77000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM  8  C          ATOM  2  Ti
 RMT(  8)=1.77000 AND RMT(  2)=2.17000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM  9  C          ATOM  6  Ti
 RMT(  9)=1.77000 AND RMT(  6)=2.17000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM 10  C          ATOM  7  Ti
 RMT( 10)=1.77000 AND RMT(  7)=2.17000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM 11  C          ATOM  6  Ti
 RMT( 11)=1.77000 AND RMT(  6)=2.17000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM 12  C          ATOM  7  Ti
 RMT( 12)=1.77000 AND RMT(  7)=2.17000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM 13  C          ATOM  6  Ti
 RMT( 13)=1.77000 AND RMT(  6)=2.17000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM 14  C          ATOM  5  Ti
 RMT( 14)=1.77000 AND RMT(  5)=2.17000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937

    ATOM 15  C          ATOM  4  Ti
 RMT( 15)=1.77000 AND RMT(  4)=2.17000
 SUMS TO 3.94000  LT.  NN-DIST= 4.08937
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file

  NN created a new super.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.0u 0.0s 0:00.01 100.0% 0+0k 0+120io 0pf+0w

Vishal Jain

MLSU Udaipur
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