I want to consider relativistic effects for some heavy elements. From the VASP manual, it seems that the LSORBIT and the Non-collinear calculations would be performed in the same time. I have no idea about the Non-collinear calculations till now. The only thing I am concern is the relativistic effects. How about the relations between them?
If the relativistic correction, relativistic correction (Darwin correction) and the spin-orbit coupling are considered, how should I set the INCAR?
Just set "LSORBIT = .TRUE. " ? Or something else?
And，are all these three terms included in vasp.4.6.21?
Any help would be highly appreciated.
Thanks.
Avan..
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scalar relativistic calculations
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avan
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scalar relativistic calculations
Last edited by avan on Thu Oct 20, 2005 5:01 am, edited 1 time in total.
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scalar relativistic calculations
the Darwin and the mass-velocity term are included by default
(TREL=.True.) , only the SOC contribution has to be included explicitely
If you include spin-orbit coupling (LSORBIT=.True.) as well,,non-collinear magnetic solutions have to be enabled, therefore LNONCOLLINEAR=.True. is set automatically if LSORBIT=.True. is set (please do not set it to .False explicitely).
(TREL=.True.) , only the SOC contribution has to be included explicitely
If you include spin-orbit coupling (LSORBIT=.True.) as well,,non-collinear magnetic solutions have to be enabled, therefore LNONCOLLINEAR=.True. is set automatically if LSORBIT=.True. is set (please do not set it to .False explicitely).
Last edited by admin on Wed Nov 16, 2005 3:52 pm, edited 1 time in total.