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

[Laurence Marks]

Recompiling with a different version of ifort/mkl almost certainly
(99.999%) will have no effect. What the message indicates (probably)
is that there is something incompatible between the version(s) of
csh/tcsh that you have on your computer and the ones that the Wien2k
scripts expect. While fortran is a standard language and something
written in standard fortran will compile and run on 99.9999% of
computers, things like the shell commands (tcsh, csh etc) are far from
standard and vary horribly between different OS's and there is little
to no universal standard.

Perhaps it's better to step back slightly. From the sound of it you
are using the web interface. Can you run simply "x nn" from a terminal
in the appropriate directory and see if that works. If it does you
know that it is the web interface. If it fails, let us know how.


On Tue, Jul 15, 2008 at 4:22 PM, John Bevington <jbev85 at hotmail.com> wrote:
>
> I tried changing /bin/csh to /bin/tcsh in all *_lapw scripts but that did not correct the error.  Should I try compiling with a different version of ifort and/or mkl?
>
> ----------------------------------------
>> Date: Tue, 15 Jul 2008 14:07:47 +0200
>> From: pblaha at theochem.tuwien.ac.at
>> To: wien at zeus.theochem.tuwien.ac.at
>> Subject: Re: [Wien] Error in Nearest neighbor program when running TiC        example
>>
>> Only a vague idea:
>> Maybe your csh shell is not ok.
>>
>> Please edit in $WIENROOT the file x_lapw  and replace /bin/csh by /bin/tcsh
>>
>> If this works, you should maybe do this change in all *_lapw scripts (or
>> install a proper csh, eventually simply copying tcsh over csh).
>>
>> John Bevington schrieb:
>>> 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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>>
>> --
>>
>>                                        P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>> --------------------------------------------------------------------------
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>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED