Teter "extended norm-conserving" and HGH PSP
Posted: Thu Nov 03, 2011 12:25 am
Hi, developers
Recently I am trying to reproduce the electronic (high frequency) dielectric constant of simple cubic WO3 in the paper:
http://prb.aps.org/abstract/PRB/v56/i3/p983_1
I am able to reproduce it by Teter PSP with the same parameters (Convergence tests are done too. The published one is converged with their parameters.).
But with HGH PSP and the same geometry, the fully converged dielectric constant is 0.7 larger. (By the same parameters with the paper, HGH is 1.3 larger.)
For two PSP, semi-core electrons for W are both included. So does anyone know which result is more reliable?
Or based on experiences, is Teter PSP or HGH PSP better for dielectric properties of transition metal oxides?
Thanks a lot!
Yuan Ping
University of California, Davis
Recently I am trying to reproduce the electronic (high frequency) dielectric constant of simple cubic WO3 in the paper:
http://prb.aps.org/abstract/PRB/v56/i3/p983_1
I am able to reproduce it by Teter PSP with the same parameters (Convergence tests are done too. The published one is converged with their parameters.).
But with HGH PSP and the same geometry, the fully converged dielectric constant is 0.7 larger. (By the same parameters with the paper, HGH is 1.3 larger.)
For two PSP, semi-core electrons for W are both included. So does anyone know which result is more reliable?
Or based on experiences, is Teter PSP or HGH PSP better for dielectric properties of transition metal oxides?
Thanks a lot!
Yuan Ping
University of California, Davis