magnetization density of overlapping atoms calculated
Posted: Fri Jan 13, 2006 12:55 am
Hi, I used two step method to calculate ground magnetic state of a cetain structure.
(1. do it with non-magnetic state,
then 2. continue with ISPIN=2, ICHARG=1 with the previous CHGCAR and WAVECAR)
in some cases, I get a message "magnetization density of overlapping atoms calculated" in the end of my calculation and the result is not even close to the ground state.
Why is this happening?
Thanks.
(1. do it with non-magnetic state,
then 2. continue with ISPIN=2, ICHARG=1 with the previous CHGCAR and WAVECAR)
in some cases, I get a message "magnetization density of overlapping atoms calculated" in the end of my calculation and the result is not even close to the ground state.
Why is this happening?
Thanks.