La2CuO4 DOS for LDA & LDA+U
Posted: Mon Sep 24, 2012 8:17 am
I have a question related to LDA and LDA+U on La2CuO4,
paper says that just using LDA would give a metal conditions where by adding Hubbard correction it would became Insulator.
Wei et al., PRB 49 (1994), 12159
When I tried using VASP the result is already insulator (LDA), even without adding Hubbard corrections, now I kind a bit confuse, which one should I believe?
POSCAR
======
La Cu O
1.00
3.7793000000 0.0000000000 0.0000000000
0.0000000000 3.7793000000 0.0000000000
0.0000000000 0.0000000000 13.2000000000
4 2 8
Direct
0.0000000000 0.0000000000 0.3609000150
0.0000000000 0.0000000000 0.6390999560
0.5000000000 0.5000000000 0.8609000440
0.5000000000 0.5000000000 0.1390999850
0.0000000000 0.0000000000 0.0000000000
0.5000000000 0.5000000000 0.5000000000
0.0000000000 0.5000000000 0.0000000000
0.5000000000 0.0000000000 0.0000000000
0.5000000000 0.0000000000 0.5000000000
0.0000000000 0.5000000000 0.5000000000
0.0000000000 0.0000000000 0.1840000000
0.0000000000 0.0000000000 0.8159999850
0.5000000000 0.5000000000 0.6840000150
0.5000000000 0.5000000000 0.3159999850
INCAR
====
PREC = High
IBRION = 2
NSW = 0
ISIF = 2
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
KPOINTS
======
LCO
0
M
12 12 24
0 0 0
paper says that just using LDA would give a metal conditions where by adding Hubbard correction it would became Insulator.
Wei et al., PRB 49 (1994), 12159
When I tried using VASP the result is already insulator (LDA), even without adding Hubbard corrections, now I kind a bit confuse, which one should I believe?
POSCAR
======
La Cu O
1.00
3.7793000000 0.0000000000 0.0000000000
0.0000000000 3.7793000000 0.0000000000
0.0000000000 0.0000000000 13.2000000000
4 2 8
Direct
0.0000000000 0.0000000000 0.3609000150
0.0000000000 0.0000000000 0.6390999560
0.5000000000 0.5000000000 0.8609000440
0.5000000000 0.5000000000 0.1390999850
0.0000000000 0.0000000000 0.0000000000
0.5000000000 0.5000000000 0.5000000000
0.0000000000 0.5000000000 0.0000000000
0.5000000000 0.0000000000 0.0000000000
0.5000000000 0.0000000000 0.5000000000
0.0000000000 0.5000000000 0.5000000000
0.0000000000 0.0000000000 0.1840000000
0.0000000000 0.0000000000 0.8159999850
0.5000000000 0.5000000000 0.6840000150
0.5000000000 0.5000000000 0.3159999850
INCAR
====
PREC = High
IBRION = 2
NSW = 0
ISIF = 2
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
KPOINTS
======
LCO
0
M
12 12 24
0 0 0