[Wien] Wien97 struct file execution

[Gavin Abo]

You might need to use the script 100atomfix_lapw 
[http://www.wien2k.at/reg_user/faq/99atoms.html].

To remove those "x nn" warnings, you can accept the use of the new 
struct file that the initialization suggests 
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html], 
but it's a good idea to check afterwards that the structure looks 
correct in xcrysden.

On 12/15/2013 3:47 AM, Naseem Hassan wrote:
> 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