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.
magnetization density of overlapping atoms calculated
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hyon-jee
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magnetization density of overlapping atoms calculated
Last edited by hyon-jee on Fri Jan 13, 2006 12:55 am, edited 1 time in total.
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admin
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magnetization density of overlapping atoms calculated
this message is written in the starting stage of a run. If the calculation
is finished afterwards, some other error must have occured, because
otherwise the scf-loops should be entered then.
is finished afterwards, some other error must have occured, because
otherwise the scf-loops should be entered then.
Last edited by admin on Mon Jan 16, 2006 1:21 pm, edited 1 time in total.