Search found 2 matches
- Mon Jun 12, 2017 11:26 am
- Forum: Ground state
- Topic: Density went < 0 for norm conserving PPs
- Replies: 1
- Views: 2255
Density went < 0 for norm conserving PPs
I am performing a transition metal slab calculation using norm conserving PPs. For some reason or the other, the calculation seems to converge much faster for iscf=17 than for iscf=7. When using iscf=17, however, I get warnings about the density going negative. Taking a look at the code, it says: !!...
- Tue May 02, 2017 1:15 pm
- Forum: Link to other codes
- Topic: different PPs for same atom type [SOLVED]
- Replies: 1
- Views: 3750
different PPs for same atom type [SOLVED]
Is it possible in abinit to have atoms with the same nuclear charge described by different pseudopotentials?