It means you started with a magnetic trial solution and at the end of
the vc-relaxation the final configuration is not magnetic. Is this
correct or an artifact of the relaxation history ?
To understand this the code performs a new scf calculation in the final
configuration starting from scratch with the original
starting_magnetization.
Does the magnetization vanish again and the relaxation was correct or is
it finite and one should continue the relaxation ? only you knows the
answer to this question.
stefano
On 21/06/2017 22:10, Manu Hegde wrote:
Okay, thanks. How to avoid that statement?. Which means structure is
non-magnetic?
On Wed, Jun 21, 2017 at 4:04 PM, stefano de gironcoli
<[email protected] <mailto:[email protected]>> wrote:
this is not an error, it's a statement of what the code does and why.
stefano
On 21/06/2017 22:01, Manu Hegde wrote:
Hello,
I was performing 'vc-relax' calculation (LSDA) i found this
message after few cycles. After performing scf calculaion run
stopped. (using QE 5.4)
lsda relaxation : a final configuration with zero
absolute magnetization has been found
the program is checking if it is really the minimum energy
structure
by performing a new scf iteration without any "electronic"
history
Thanks
Manu Hegde
(PDF, University of Waterloo)
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