Dear Dr. Marc Torrent,
Thank you very much for your info.
You mean the problem occurs in the abinit or PAW potential set?
I tried abinit-ver7.10.1, but it doesn't resolve the problem...
Best,
Yu
Search found 2 matches
- Tue Nov 18, 2014 11:46 am
- Forum: Ground state
- Topic: usepotzero
- Replies: 3
- Views: 3296
- Sun Oct 12, 2014 3:44 pm
- Forum: Ground state
- Topic: usepotzero
- Replies: 3
- Views: 3296
usepotzero
Dear all, I set usepotzero=1 with very new JHT-v0.2 PAW-PBE atomic datasets. However, the calculated eigenvalues are too high to be printed in output files, and shown as follows. e.g. (BaO: JHT ver0.2) Fermi (or HOMO) energy (eV) =********** Average Vxc (eV)= -10.30742 Eigenvalues ( eV ) for nkpt= 2...