Skip to content

Commit

Permalink
Update parameterFile.prm
Browse files Browse the repository at this point in the history
  • Loading branch information
@dsambit
dsambit authored Jul 10, 2024
1 parent 7ed5746 commit 4099ea6
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion helpers/parameterFile.prm
View file
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ end


subsection DFT functional parameters
set EXCHANGE CORRELATION TYPE=4
set EXCHANGE CORRELATION TYPE=GGA-PBE
set PSEUDOPOTENTIAL CALCULATION=true
set SPIN POLARIZATION=0
set START MAGNETIZATION=0.0
Expand Down

0 comments on commit 4099ea6

Please sign in to comment.