I tried following three options, (1) FOLP 0 1.0 FOLP 1 1.0 FOLP 2 1.0 FOLP 3 1.0 FOLP 4 0.8 (2) FOLP 0 1.15 FOLP 1 1.15 FOLP 2 1.15 FOLP 3 1.15 FOLP 4 0.8 (3) FOLP 4 0.8The results of (1) and (3) were exactly the same, but different from that of (2). According to xmu.dat, the Muffin tin radii (Rmt in xmu.dat) for (1) and (3) are set to be equal. So I still think I'm correct.
OK: you must be right :-)
Following your advice, I checked the charge transfer and found that the charge transfer for Ca is around 0 - 0.4 for all the models. I believe Ca is almost completely ionized in apatites, i.e., the charge transfer for Ca should be about +2.0, so the folp parameter I used might not be good. Am I correct?
No, quite generally, charge transfer are not the formal valence. You will never obtain with any code +2 for Ca. Charge ransfer are always a fraction of electron, so your result seems to be correct.
regards Michel -- __________________________________________ Michel Jaouen Universite de Poitiers - UFR Sciences - SP2MI LMP UMR 6630-CNRS Boulevard Pierre et Marie Curie - Teleport 2 BP 30179 86962 Futuroscope - Chasseneuil Cedex France Tel : (33) 5 49 49 67 37 Fax : (33) 5 49 49 66 92 e-mail : Michel.Jaouen@univ-poitiers.fr __________________________________________