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

[Laurence Marks]

No idea, this should have nothing to do with optimization (probably
the issue was different).

On Thu, Jul 28, 2011 at 8:49 AM, Ghosh SUDDHASATTWA
<ssghosh at igcar.gov.in> wrote:
> 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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-- 
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