[Wien] WARNING IN Commandline: x lstart

[Sylvain Cristol]

Hi,

I think there is a problem in the automatic setting of R0 in the last 
version of structgen.
If I create the case.struct file from case.cif, I get  R0=0.000005 for 
Re and lstart runs without any warning.
If I enter manually the positions in structgen I get R0=0.0001 for Re 
and lstart complains about R0 being too small.
The command line cif2struct also sets the R0 properly.
The problem seems to in the R0 settings in structgen.
By the way, one just has to reduce manually the R0 in case.struct unitl 
lstart runs without warning

Sylvain


Stefaan Cottenier a écrit :
>
>> WARNING: R0 for atom    1 Z= 57.00 too big
> >
>> I reduced the RMT's but I got same warning 
>
> The warning is about R0, not about RMT.
>
> If you produce your case.struct by the struct generator in w2web, 
> proper R0 values will be created (they are in case.struct, in the same 
> line that has the RMT).
>
> Stefaan
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-- 
Sylvain Cristol
UCCS - Unité de Catalyse et de Chimie du Solide - UMR CNRS 8181
Université des Sciences et Technologies de Lille Bâtiment C3
59655 Villeneuve d'Ascq Cedex
France
Tel. +33(0)3.20.43.45.03 - Fax +33(0)3.20.43.65.61

Local coordinator of ASC master (http://www.master-asc.org)