* Rutile titanium dioxide [#dc2599ab]
In this example, we use titanium dioxide to explain how to use the on-site Hubbard U correction.
In this example, we use titanium dioxide (TiO2) to explain how to use the on-site Hubbard U correction.
** Input file (nfinp_ldau) [#r843218f]
0 0 0 0 0 0 : I_CTRL(1:6)
5.00 15.00 2 6 6 : GMAX GMAXP NTYP NATM NATM2
136 0 : NUM_SPACE_GROUP BRAVIS_LATTICE
8.6808 8.6808 5.5894 90.0000 90.0000 90.0000 : A B C ALPHA BETA GAMMA
6 6 8 2 2 2 : N1 N2 N3 M1 M2 M3
0 0 : NCORD NINV : IWEI IMDTYP ITYP
0.0000000000 0.0000000000 0.0000000000 1 0 1
0.5000000000 0.5000000000 0.5000000000 1 0 1
0.3048297777 0.3048297777 0.0000000000 1 1 2
0.8048297777 0.1951702223 0.5000000000 1 1 2
-0.3048297777 -0.3048297777 0.0000000000 1 1 2
-0.8048297777 -0.1951702223 0.5000000000 1 1 2
22 0.20 47.9479 6 1 0.0 : IATOMN ALFA AMION ILOC IVAN
8 0.20 15.9949 6 1 0.0 : IATOMN ALFA AMION ILOC IVAN
0 0 0 0 0 : ICOND INIPOS INIVEL ININOS INIACC
0 1 : IPRE IPRI
200 600 0 36000.0 0 : NMD1 NMD2 ITER_LAST CPUMAX IFSTOP
6 1 : WAYMIX MIXWHAT
0 10 0.10 : ITER_START KBXMIX ALPHA
0.2 0.3 0.20 0.20 0.20 : DTIM1 DTIM2 DTIM3 DTIM4 DTIM_LAST
300.0 2 1 1.D-10 : DTIO IMDALG IEXPL EDELTA
0.0002 0.05D+02 0 : WIDTH
ldapw91 1 : XCTYPE NSPIN
1.00 : DESTM
102 : NBZTYP
2 2 2 : NKX NKY NKZ (DUMMY)
2 2 2 : NKX2 NKY2 NKZ2 (DUMMY)
30 : NEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.0 : SM_N
&HUBBARD
NPROJ 2
IPROJ 1 2
HUBBARD_U 8.00 8.00
RCUT 2.30 1.60
RSMEAR 0.20 0.12
NLMU 5
LMU 5 6 7 8 9
&END
In the conventional method, xctype "lda+u" and alike was used to activate the Hubbard U correction. In this example on the other hand, however, we use a simplified interface implemented in recent versions.
- xctype
ldapw91 1 : XCTYPE NSPIN
Use LDA/GGA/vdW-DF functinal, NOT *+u, when the &HUBBARD...&END block is present.
- Hubbard U related parameters
&HUBBARD
NPROJ 2
IPROJ 1 2
HUBBARD_U 8.00 8.00
RCUT 2.30 1.60
RSMEAR 0.20 0.12
NLMU 5
LMU 5 6 7 8 9
&END
-- Number of projectors
NPROJ 2
-- Atomic indicies, on which Hubbard U correction is applied
IPROJ 1 2
-- Effective Hubbard U
HUBBARD_U 8.00 8.00
-- Cutoff radius for the localized orbitals (should be set for all the atomic species)
RCUT 2.30 1.60
-- Smearing width for the smearing function for the localized orbital (should be set for all the atomic species)
RSMEAR 0.20 0.12
-- Number of lm components
NLMU 5
-- lm indices
LMU 5 6 7 8 9
When the Hubbard U correction is activated, the following is written in the output file:
DFT+U PARAMETERS
NUMBER OF PROJECTORS : 2
NUMBER OF LM COMPONENTS : 5
INDICES FOR LM : 5 6 7 8 9
ATOMIC INDICES OF PROJECTORS : 1 2
HUBBARD U (001) : 8.000 (EV)
HUBBARD U (002) : 8.000 (EV)
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