[Wien] Wien97 struct file execution

Naseem Hassan raheskoon at gmail.com
Sun Dec 15 11:47:33 CET 2013


Respected Senior Members,

I am trying to initialize Wien97 struct file generated by XCrySDen
program.  I am trying to execute relaxed structures from SIESTA through
wien2k code.

In general  what is the proper alteration in Wien97 structure file to
execute it without error ? Also Kindly guide how to avoid the fallowing
warnings ''xnn'' step of the Initialization

pecify nn-bondlength factor: (usually=2) [and optionally dlimit (about
1.d-5)]
 DSTMAX:   23.0526088200000
 iix,iiy,iiz           3           3           2

    ATOM  1  C          ATOM  6  C
 RMT(  1)=1.28500 AND RMT(  6)=1.28500
 SUMS TO 2.57000  LT.  NN-DIST= 2.67007

    ATOM  2  C          ATOM  1  C
 RMT(  2)=1.32720 AND RMT(  1)=1.28500
 SUMS TO 2.61220  LT.  NN-DIST= 2.75434

    ATOM  3  C          ATOM  4  C
 RMT(  3)=1.27920 AND RMT(  4)=1.27920
 SUMS TO 2.55840  LT.  NN-DIST= 2.65833

    ATOM  4  C          ATOM  3  C
 RMT(  4)=1.27920 AND RMT(  3)=1.27920
 SUMS TO 2.55840  LT.  NN-DIST= 2.65833

    ATOM  5  C          ATOM 12  C
 RMT(  5)=1.32280 AND RMT( 12)=1.32200
 SUMS TO 2.64480  LT.  NN-DIST= 2.74554

    ATOM  6  C          ATOM  1  C
 RMT(  6)=1.28500 AND RMT(  1)=1.28500
 SUMS TO 2.57000  LT.  NN-DIST= 2.67008

    ATOM  7  C          ATOM  4  C
 RMT(  7)=1.28150 AND RMT(  4)=1.27920
 SUMS TO 2.56070  LT.  NN-DIST= 2.66301

    ATOM  8  Si         ATOM  7  C
 RMT(  8)=1.52980 AND RMT(  7)=1.28150
 SUMS TO 2.81130  LT.  NN-DIST= 3.15951

    ATOM  9  C          ATOM 10  C
 RMT(  9)=1.27720 AND RMT( 10)=1.27720
 SUMS TO 2.55440  LT.  NN-DIST= 2.65443

    ATOM 10  C          ATOM  9  C
 RMT( 10)=1.27720 AND RMT(  9)=1.27720
 SUMS TO 2.55440  LT.  NN-DIST= 2.65443

    ATOM 11  C          ATOM 12  C
 RMT( 11)=1.32200 AND RMT( 12)=1.32200
 SUMS TO 2.64400  LT.  NN-DIST= 2.74393

    ATOM 12  C          ATOM 11  C
 RMT( 12)=1.32200 AND RMT( 11)=1.32200
 SUMS TO 2.64400  LT.  NN-DIST= 2.74393
 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: 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: 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: 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

NN created a new 2.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.0u 0.0s 0:00.03 66.6% 0+0k 0+376io 0pf+0w

Thank You
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