[Wien] R0 to big

[Maurits W. Haverkort]

Dear Suddhasattwa

If you don't enter the Z value yourselves, but just the atomic names it
will already work fine.

(The other-way around, the cases I tested yesterday; if you enter the Z
values yourselves it does not work fine...., see also the e-mail by
Martin Koreker who explains this behavior looking at the source-code )

Best wishes
Maurits



On 08/02/2011 04:38 AM, Ghosh SUDDHASATTWA wrote:
> I do not know the exact reason, but as Prof. Marks suggested we have to
> carry out the following 
> x struct2cif
> cif2struct *.cif
>
> It works fine. 
>
>
>
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Maurits W.
> Haverkort
> Sent: Monday, August 01, 2011 7:52 PM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] R0 to big
>
> Dear Peter Blaha and others
>
> I've come accross the following (minor) bug today, which has been
> discussed in the mailing-list by several people before, but so far
> seemed unreproducible.
>
> If I run the example of TiC and create the struct-file with the use of
> w2web, set Atom 1 to Ti, atom 2 to C, then save, click set
> [automatically RMT and contue editing] then save and click [save file
> and clean up] everything works and R0 of Ti =0.00005.
>
> If I run the example of TiC and create the struc-file with the use of
> w2web, set Atom 1 to Ti, atom 2 to C, ALSO set Z=22 for Ti and Z=6 for
> C, then save, click set [automatically RMT and continue editing] then
> save and click [save file and clean up] THEN R0 of Ti is set to 0.0001,
> which produces problems later on. (too big)
>
> This problem has been repeated on two systems with different (recent,
> one from today, the other this year) wien2k versions and compilers
> (ifort 11.1, or 12).
>
> (PS installation went very smooth today, thanks for the great work!)
>
> Best wishes
> Maurits
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