20.02.2013 18:34, mourad boujnah wrote: > I tested the LDA + U for having the correction value of gap.I have > initialized the calculation, in the file. inorb i have make U=4Ev and > J=0.0 the dos show no change between LSDA and LSDA + U > 1 2 0 nmod, natorb, ipr > PRATT 1.0 BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > 8 1 3 iatom nlorb, lorb > 1 nsic 0..AFM, 1..SIC, 2..HFM > 4.00 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 > 4.00 0.00 U J
Dear Mourad BOUJNAH, I first see that you took U=4Ry (not 4 eV). Second, you did +U at d-electrons of first atom and at f-electrons of 8th atom with both 4Ry. Is this really what you want? Best wishes Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------