[Pw_forum] LSDA error

[stefano de gironcoli]

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 
> <degironc at sissa.it <mailto:degironc at sissa.it>> 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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