Dear Wien2k users,
I am having some problem initializing a job with the latest version of
Wien2k. I did not have this
problem with version 9.2. I have used exactly the same case.struct file that I
have used before but
with 10.1 it keeps giving me the following warning message.
WARNING:
This error message is perhaps a bit misleading. Note that the actual
message is about R0, not about RMT:
> WARNING: R0 for atom 1 Z= 31.00 too big
Stefaan
:20:31 +0200
> From: Stefaan.Cottenier at UGent.be
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] core charge leakage in wien2k_10.1
>
>
> This error message is perhaps a bit misleading. Note that the actual
> message is about R0, not about RMT:
>
&g
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