So it seems you could get rid of the ghostband of l=0 character, but a new one appeared with l=1 character. You correctly added a l=1 lo in case.in1, but you have to adapt its energy. A first guess would be to increase it from 1.3 Ry to 2.5 Ry (near the energy, where your ghostband appears). The energies I mention (also 1.3 for s) are only a rough estimate and depend on your material, sphere sizes, ... In general it is saver to put them at even "higher" energies...
Am 18.03.2013 05:18, schrieb Sanae Fujita: > Dear Peter Blaha and Lyudmila Dobysheva: > > Thank you very much for your kind answers! I'm interested in XAS calculation, > and want to have no ghost band in 0-3Ry(especially 0-2Ry) above Fermi energy > as much as I can. > > So I changed energy parameters of Atom2's L=0 to -1.46and 1.3, as > Prof.Blaha's advice. > But after scf and DOS, I met almost same message as below in scf2 files. > (However I think it became better because the energy 2.46520Ry is higher than > previous one(2.15Ry)). > > --- > > QTL-B VALUE .EQ.9.85327in Band of energy2.46520ATOM=2L=1 > > Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L > > --- > > I checked help032 file and found bellow and knew 58% of Atom2's p-like charge. > > --- > > BAND#16E=2.46520WEIGHT= 0.0000000 > > L= 00.000000.0000.0000.0000.0000.000 > > L= 116.907337.0549.8530.0000.0000.000 > > L= 28.526558.3320.1950.0000.0000.000 > > --- > > So as an experiment, I tried to change energy parameter Atom2's L=1 as below. > > --- > > 0.3040(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > > 0-1.460.002 CONT 1 > > 01.300.000 CONT 1 > > 10.300.000 CONT 1 > > 11.300.000 CONT 1<---- I add this line > > --- > > But almost same error in Band of energy2.48532ATOM=2L=1. > > I checked help032 file and found bellow and knew 58% of Atom2's p-like charge > . > > --- > > BAND#17E=2.48532WEIGHT= 0.0000000 > > L= 00.000000.0000.0000.0000.0000.000 > > L= 123.86075171.82319.742320.380-206.122-37.920 > > --- > > Next I changed energy parameter of Atom2's L=1to 0.3 and 1.4, from 0.3 and > 1.3 and do scf and DOS. > > I met almost same error in Band of energy2.48530ATOM=2L=1 and found below > message in help032 file. > > --- > > BAND#17E=2.48530WEIGHT= 0.0000000 > > L= 00.000000.0000.0000.0000.0000.000 > > L= 123.86355108.09614.141231.278-135.300-29.525 > > --- > > I wonder whether it became better or not. Should I increase Atom2's L=1 > energy parameter? > > If there is further strategy to get rid of QTL-B message at interested energy > range, would you give me advise? > > Best regards, > > S.Fujita > > P.S.: let me correct some errors in my previous mail; > > 1st I should write 2.15..Ry instead of 2.15..eV, > > 2nd answer to my question(2) is NO. Because I found the example in User Guide > that electron number(:NOE) matches eigenvalue number when ghostbands exist > under Fermi energy. > > 3rd,I should shorten my previous mail because it seems to be cut and shorter > than I've sent. > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------