[Wien] Error in Nearest neighbor program when running TiC example

[Itsuhiro Fujii]

Dear all

I am now also tryed to run TiC example, and got the same error.
Then I tryed putting only the TiC.struct file, added to WIEN2k program, in the working directry,
and I run StructGen.
Then the TiC.struct file changed to strange form...

TiC                                                         
F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m                     
MODE OF CALC=RELA unit=ang 
  8.442749  8.442749  8.442749 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ti1        NPT=  781  R0=0.00005000 RMT=    2.1600   Z: 22.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
C 1        NPT=  781  R0=0.00010000 RMT=    1.9100   Z:  6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
 ................

And I also get the TiC.inst file that differing to original one,

Ti 1       
Ar 2  
3, 2,2.0  N
3, 2,0.0  N
4,-1,1.0  N
4,-1,1.0  N
C 1       
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,0.0  N
2,-2,1.0  N
2,-2,0.0  N
****     End of Input
****     End of Input


John Bevington さんは書きました:
>
>After compiling wien2k, I tired to run the TiC example as per the Quick Start instructions in the UG.  I can generate a 
structure file using StuctGen and view the TiC structure with XCRYSDEN.  However, when I try to run nn (nearest 
neighbors) under initialize calc I get the following error:
>
>Commandline: x nn
>Program input is: "2 "
>
>argv1: Subscript out of range.
>
>I've searched the mailing list, checked and re-checked the users guide and found nothing.  Am I missing something 
simple?  Please help...
>
>- Thanks
>
>P.S.  My system info:
>
>Dell workstation T7400 (w/dual Xeon quad core processors)
>Fedora 9
>Intel fortran compiler 10.1.015
>Intel MKL 10.0.3.020
>wien2k v8.2
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★電話番号が変更になりました

藤井一宏（Fujii Itsuhiro）
宇部興産株式会社　研究開発本部　
無機機能材料研究所
担当部長・主席研究員
〒755-8633　山口県宇部市大字小串1978-5
TEL0836-31-6287　FAX0836-31-6153
email: 27323u at ube-ind.co.jp
HP: http://www.ube-ind.co.jp

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