[Wien] core charge leakage in wien2k_10.1

2010-09-07 Thread Md. Fhokrul Islam
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:

[Wien] core charge leakage in wien2k_10.1

2010-09-07 Thread Stefaan Cottenier
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

[Wien] core charge leakage in wien2k_10.1

2010-09-07 Thread Md. Fhokrul Islam
: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