DFT+U: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 3: | Line 3: | ||
To perform a DFT + U calculation with VASP you just have to add the following flags to your INCAR file: | To perform a DFT + U calculation with VASP you just have to add the following flags to your INCAR file: | ||
LASPH = .TRUE. | LASPH = .TRUE. | ||
| Line 13: | Line 14: | ||
LDAUJ = 1.0 0.0 | LDAUJ = 1.0 0.0 | ||
| Line 20: | Line 19: | ||
NOTE: In VASP there are several DFT + U approaches that can be used. You can specify the one you want by setting the corresponding values in the flag ''LDAUTYPE'' = "value" | '''NOTE:'''''Italic text'' In VASP there are several DFT + U approaches that can be used. You can specify the one you want by setting the corresponding values in the flag ''LDAUTYPE'' = "value" | ||
:→ | :→ | ||
Revision as of 11:55, 25 October 2012
go back to Main Page, Computational Resources, Chemistry & More, Group Pages
To perform a DFT + U calculation with VASP you just have to add the following flags to your INCAR file:
LASPH = .TRUE.
LDAU = .TRUE.
LDAUL = 3 1
LDAUU = 5.5 0.0
LDAUJ = 1.0 0.0
NOTE:Italic text In VASP there are several DFT + U approaches that can be used. You can specify the one you want by setting the corresponding values in the flag LDAUTYPE = "value"
- →