Top Page > Browsing

LDA+U energy Date: 2006/10/18 01:53 Name: jessK Dear Dr. Ozaki, I am performing LDA+U calculations. I put in input file: scf.Hubbard.U on scf.Hubbard.Occupation dual Hubbard.U.values # eV Bi 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0 Fe 1s 0.0 2s 0.0 1p 0.0 1d 4.00 O 1s 0.0 2s 0.0 1p 0.0 Hubbard.U.values> But in output file I see : ******************************************************* Total energy (Hartree) at MD = 6 ******************************************************* Uele. -114.980250109498 Ukin. 307.324380373104 UH0. -6959.992257337055 UH1. 0.236794394405 Una. -435.145606807755 Unl. 102.576933094628 Uxc0. -36.250758913189 Uxc1. -36.250586003451 Ucore. 6444.604203242308 Uhub. 0.000000000000 Ucs. 0.000000000000 Uef. 0.000000000000 Utot. -612.896897957005 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uef Uene: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uef: electric energy by electric field I see that Uhub = 0. Is it normal? thanks, JK

Page: [1]

Re: ( No.1 ) Date: 2006/10/18 11:48 Name: T.Ozaki Hi, Uhub could be zero if the eigenvalues of the occupation number matrix are 0 or 1. But the complete zero is unlikely. Could you check whether the specification of "Definition.of.Atomic.Species" is consistent with "Hubbard.U.values" or not ? Or for Hubbard.U.values in your input you seem to forget "<". Please check it. Regards, TO Re: LDA+U energy ( No.2 ) Date: 2006/10/18 23:06 Name: jessK Dear Dr. Ozaki, Yes, you are right - I forgot "<". Now, everything is OK. Thanks, JK

Page: [1]