You asked this question before: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-April/012829.html (questions 1 and 2)
With kind regards Kurt Citeren "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in>: > Dear Kurt, > We do have to add a local orbital in case of Fe_225. But, do you know in > which cases do we have to add local orbitals. There is not much change in > the total energy even when we do not add the LO. It is added to remove any > warnings in the scf files. > But, in what cases and when do we have to add a LO. > > Any suggestions > > Suddhasattwa > > -----Original Message----- > From: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt > Lejaeghere > Sent: Thursday, June 24, 2010 10:29 PM > To: ?? > Cc: wien at zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] (no subject) > > I do not find any problems. You have probably used too many trial > files in the same directory, maybe with too small a cut-off energy. I > recommend you start over in a new directory with only the same > struct-file. You should use a cut-off energy of -7 since clear > semi-core states can be found and core leakage occurs. > > With kind regards > > Kurt Lejaeghere > Ghent University, Belgium > > Citeren ?? <wangjingjing at ciac.jl.cn>: > >> Sir, >> I have seen your answers about "QTL Warning for Fe_cubic_Space >> Group 225" in Wien mailing list. I have met the same problem or even >> worse: an "L2main - QTL-B Error" is reported. I have tried many ways >> but cannot remove the error. The associated files are listed in >> attachments. any suggentions will be appreciated! >> > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >