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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

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


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?

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Re: ( No.1 )
Date: 2006/10/18 11:48
Name: T.Ozaki


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.


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.


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