[gpaw-users] different convergence properties depending on LCAO guess

[naromero at alcf.anl.gov]

Hi,

I have a system where the LCAO guess leads to very different behavior in the
SCF cycle. This is even with a small mixing parameter of ~ 0.01:

1. basis = 'sz' appears to converge the system, albeit very slowly
2. basis = partial wave expansions causes the system to jump suddenly from a negative energy to a positive energy (after iter: 3) and eventually fail due to inability to locate the Fermi energy.

The system is an interface between a semi-conductor and a semi-metal. Are there any particular family of systems that can be very sensitive to the details of the LCAO initialization?

Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441