Hi all,
Is there any particular choice of pseudopotentials for relativistic calculations?
Thanks
scalar relativistic calculation
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torehan
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scalar relativistic calculation
Last edited by torehan on Thu Dec 16, 2010 11:56 pm, edited 1 time in total.
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admin
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scalar relativistic calculation
no. Relativistic effects are included by setting LSORBIT in vasp. Please have a a look into the online manual on how to set up such a calculation.
Apart from the tags in INCAR, please note that you will need an executable of VASP which is used for non-collinear magnetism (i.e., NONE of the parameters --DNGXhalf, -DNGZhalf,.. must be set in tha makefile)
Apart from the tags in INCAR, please note that you will need an executable of VASP which is used for non-collinear magnetism (i.e., NONE of the parameters --DNGXhalf, -DNGZhalf,.. must be set in tha makefile)
Last edited by admin on Thu Dec 30, 2010 1:41 pm, edited 1 time in total.