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 ?crit : > >> 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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Sylvain Cristol UCCS - Unit? de Catalyse et de Chimie du Solide - UMR CNRS 8181 Universit? des Sciences et Technologies de Lille B?timent 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)