[Wien] WARNING IN Commandline: x lstart

[Peter Blaha]

I cannot verify such a problem.

In my w2web/structgen it sets R0 correctly.

Sylvain Cristol schrieb:
> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
> 

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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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