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 90.00 90.00 90.00
ATOM 1: X=0. Y=0. Z=0.
MULT= 1 ISPLIT= 2
Ti1NPT= 781 R0=0.5000 RMT=2.1600 Z: 22.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM 2: X=0.5000 Y=0. Z=0.
MULT= 1 ISPLIT= 2
C 1NPT= 781 R0=0.0001 RMT=1.9100 Z: 6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
48 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.
0 1 0 0.
0 0 1 0.
1
-1 0 0 0.
0-1 0 0.
0 0 1 0.
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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