- 追加された行はこの色です。
- 削除された行はこの色です。
* Rutile titanium dioxide [#dc2599ab]
In this example, we use titanium dioxide to explain how to use the on-site Hubbard U correction.
** Input file [#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