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A question about Restart files
Date: 2012/02/24 15:49
Name: Kun Jiang   <>

Dear Prof. Ozaki,

I have a question about Restart files in openmx.

I want to add spin-orbit coupling in the calculation.
But to save time, I first calculated the system without spin-orbit coupling to generate restart files. After that I switched on spin-orbit coupling and add

scf.SpinOrbit.Coupling on

But during the calculation, the Openmx told me that

Failed (1) in reading the restart file .

So, I wonder whether the restart files generated by none spin-orbit coupling could not be used by spin-orbit coupling?

Thanks a lot!

Best regards,

Kun Jiang
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Re: A question about Restart files ( No.1 )
Date: 2012/03/23 08:30
Name: T. Ozaki


The SO coupling (SOC) is supported only for the NC calculation,
and including SOC is not time-consuming. Thus, it would be better
for SOC to be included from beginning of the calculation.



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