[Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error

[Laurence Marks]

No, it is not compilation. The earlier versions did not check this
very carefully -- it was probably not fully known then that too large
an R0 for heavy atoms can lead to problems.

A slightly convoluted way to handle this is to do
x struct2cif
cif2struct *.cif

This first converts your case.struct to a cif file, then recreates the
struct with (I believe) correct R0 values. Note: you can probably do
this via w2web, at least the second part.


On Thu, Jul 28, 2011 at 8:16 AM, Ghosh SUDDHASATTWA
<ssghosh at igcar.gov.in> wrote:
> Dear Pascal,
> It indeed (I think so) is due to a compilation option. As the wien version
> (October 2010) was installed using different options but does not give the
> same error when I initialize the same structure.
> But I do not know where the problem is
>
> SG
>
>
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of pascal boulet
> Sent: Thursday, July 28, 2011 5:52 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error
>
>
> Dear Ghosh,
>
> I do not think that the warning is related to your compilation option.
> This issue is covered in the FAC of Wien2k website:
> http://www.wien2k.at/reg_user/faq/
>
> Try first to decrease R0 in the CASE.struct file.
>
> Hope this help
> Pascal
>
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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
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi