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: [email protected] [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
