Dear Wang, I would like to share my experience on Fe_225 with the mailing list. I had also raised similar queries in the past and was subsequently resolved by Stefaan and Kurt. First, you should run the command Run_lapw -cc 0.0001 -ec 0.0001 -in1new 4 -p Or Run_lapw -cc 0.0001 -ec 0.0001 -in1ef -p To get the best set of linearization energies. Then you have to add a local orbital L=2 in the case.in1
Then again you have to run Run_lapw -cc 0.0001 -ec 0.0001 -p In the volume optimization, We have to modify the run_lapw with Run_lapw -cc 0.0001 -ec 0.0001 -in1new 3 -p I guess, then you would be able to get a smooth variation of energy as a function of volume. Cheers 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
