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 ????????:
>
>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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