You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Copy file name to clipboardexpand all lines: manual.rst
+3
Original file line number
Diff line number
Diff line change
@@ -412,6 +412,9 @@ How do I...
412
412
... decide the number of supercells needed?
413
413
Once you made a choice on your model based on cutoffs, look for the final number of symmetrized FCs left. The number of supercell calculations should be at least N(symm)/3N(atom).
414
414
415
+
... use CSLD with another DFT code (Quantum ESPRESSO, etc)?
416
+
Quite minimal: convert the structure to VASP5 format, and supply the computed forces to force.txt as a plain text table. It might be slightly trickier to figure out how to extract the dielectric constant or Born effective charge for semiconductors.
0 commit comments