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

[John Bevington]

I could not get wien2k to run on Fedora 9 (I think the wien c-scrips are not compatible with csh in Fedora 9).  I removed Fedora 9 and installed Fedora 8, ifort 10.1.015 and MKL 10.0.3.020.  Everything seems to be working now.  I hope this helps.

- John Bevington 
----------------------------------------
> From: 27323u at ube-ind.co.jp
> Date: Fri, 18 Jul 2008 10:46:47 +0900
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: [Wien] Fwd: Error in Nearest neighbor program when running TiC	example
> 
> Dear all
> 
> I was in the torouble that were written at the end of this mail.
> I was running wien version 08_2 on a machine of DELL PRECISION T5400 with operating system Fedora9, fortran compiler 
> Intel Fortran 10.1.015 and math libraries Intel MKL 10.0.1.014. in trouble.
> I followed the User's guide correctly, but couldn't escape from that.
> Then I tried other Linux system of openSUSE, and succeeded the StructGen working correctly,
> but I don't make clear the couse of my trouble.
> 
> "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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> 
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