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

[Ghosh SUDDHASATTWA]

Dear Dr.Marks, 
It indeed works.
Thanks 
But I am amazed as to why a similar issue was raised some time back and the
solution was provided based on the optimization level (O1 and O2) and on the
compiler and linker options. 
Are these issues related? 
Thanks again. 

Suddhasattwa 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks
Sent: Thursday, July 28, 2011 7:00 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error

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
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