Floating orbitals, reading User.Basis
Bug #1736455 reported by
Nick Papior
This bug affects 1 person
| Affects | Status | Importance | Assigned to | Milestone | |
|---|---|---|---|---|---|
| Siesta |
Fix Released
|
Medium
|
Nick Papior | ||
| 4.0 |
Fix Released
|
Medium
|
Nick Papior | ||
| 4.1 |
Fix Released
|
Medium
|
Nick Papior | ||
Bug Description
Reading a <>.ion file using Siesta or Denchar will result in an error because the Vna potential is fixed to 0.
Then the interpolation routine will immediately exit with a flag stating a non-monotonic line.
The fix should be rather simple.
Essentially using Denchar with ghost atoms/Bessel functions will fail when trying to read the Vna potential.
Related branches
Revision history for this message
| Nick Papior (nickpapior) wrote | #1 |
Revision history for this message
| Nick Papior (nickpapior) wrote | #2 |
| Changed in siesta: | |
| status: | In Progress → Fix Committed |
| Changed in siesta: | |
| status: | Fix Committed → Fix Released |
To post a comment you must log in.
When fixing this I will add a clean_spline in the corresponding subroutine to ensure correct deallocations (I know older intel versions had a bug with allocatable arrays).
So just to be sure.