[gpaw-users] Ni in a box doesn't convergence and spin-polarized set-up

[Nichols A. Romero]

Hi,

Two related questions:
1. We tried to converge a Ni atom in a box and tried every combination
   of parameters we could think of, but we never got it to converge.
   Can someone send me an input file that works for an isolated Ni atom?

2. Can the set-up generator created a set-up based on a spin-polarized
   configuration (instead of spin-paired)? I modified the default value 
   of spinpol in aeatom.py (AllElectronAtom constructor), but it still 
   didn't seem to work.

Thanks,

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