[Wien] destart.error

Sayah Jamal sayahjam7 at gmail.com
Tue Dec 2 12:15:28 CET 2014


prof. Gavin Abo
yes uhave WARNING when i run x nn:

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

    ATOM  1  Ti         ATOM  3  O
 RMT(  1)=1.42000 AND RMT(  3)=1.15000
 SUMS TO 2.57000  LT.  NN-DIST= 3.69111

    ATOM  2  Ti         ATOM  5  Li
 RMT(  2)=1.42000 AND RMT(  5)=1.15000
 SUMS TO 2.57000  LT.  NN-DIST= 2.79869

    ATOM  3  O          ATOM  1  Ti
 RMT(  3)=1.15000 AND RMT(  1)=1.42000
 SUMS TO 2.57000  LT.  NN-DIST= 3.69111

    ATOM  4  O          ATOM  2  Ti
 RMT(  4)=1.15000 AND RMT(  2)=1.42000
 SUMS TO 2.57000  LT.  NN-DIST= 3.69111

    ATOM  5  Li         ATOM  4  O
 RMT(  5)=1.15000 AND RMT(  4)=1.15000
 SUMS TO 2.30000  LT.  NN-DIST= 2.40659
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp 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: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp 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: ityp 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 rj.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.0u 0.0s 0:00.05 40.0% 0+0k 24+304io 0pf+0w
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