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 -1.46 and 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. 9.85327 in Band of energy 2.46520 ATOM= 2 L= 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# 16 E= 2.46520 WEIGHT= 0.0000000 L= 0 0.00000 0.000 0.000 0.000 0.000 0.000 L= 1 16.90733 7.054 9.853 0.000 0.000 0.000 L= 2 8.52655 8.332 0.195 0.000 0.000 0.000 --- So as an experiment, I tried to change energy parameter Atom2's L=1 as below. --- 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 1.30 0.000 CONT 1 1 0.30 0.000 CONT 1 1 1.30 0.000 CONT 1 <---- I add this line --- But almost same error in Band of energy 2.48532 ATOM= 2 L= 1. I checked help032 file and found bellow and knew 58% of Atom2's p-like charge . --- BAND# 17 E= 2.48532 WEIGHT= 0.0000000 L= 0 0.00000 0.000 0.000 0.000 0.000 0.000 L= 1 23.86075 171.823 19.742 320.380 -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 energy 2.48530 ATOM= 2 L= 1 and found below message in help032 file. --- BAND# 17 E= 2.48530 WEIGHT= 0.0000000 L= 0 0.00000 0.000 0.000 0.000 0.000 0.000 L= 1 23.86355 108.096 14.141 231.278 -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. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130318/7e90f4f6/attachment.htm>