Search found 2 matches
- Mon Aug 17, 2015 10:05 pm
- Forum: Ground state
- Topic: Exact Exchange Energy (ixc = 40)
- Replies: 0
- Views: 1977
Exact Exchange Energy (ixc = 40)
Dear Abinit community, I am interested in computing the exact-exchange (EXX) energy of solids using input orbitals from an LDA or PBE calculation. I am aware that the EXX energy can be computed in the GW section, but I found the keyword ixc=40 on the website and am wondering if it is ready for use. ...
- Mon Mar 23, 2015 8:06 pm
- Forum: Link to other codes
- Topic: PAW potentials for quartz SiO2
- Replies: 1
- Views: 3421
PAW potentials for quartz SiO2
Hello Abinit community! I'm trying to find PAW pseudopotentials for Si and O that provide an accurate description of the quartz phase of SiO2. I've tried GGA (PBE) psps from numerous repositories (abinit, atompaw, gbrv), but the converged PBE unit cell volumes I obtain are more than 1.0 A^3/unit lar...