[Pw_forum] Why does the script of example As has two 4P rows and two 4Drows.

[Hande Ustunel]

> But I can not understand why the script has two 4P rows and two 4D rows.
> Could you explain them for me ? Thank you.


rel=2 means that the pseudopotential includes spin-orbit coupling. Thus
each of the repeated lines correspond to a spin-orbit split state as is
designated by the final column.

For more information, I recommend that you take a look at the txt file
INPUT_LD1 included in the atomic folder inside the espresso package,
especially under section 1.1).

Best wishes,
Hande

-- 
Hande Ustunel
Department of Physics
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Middle East Technical University
Ankara 06531, Turkey
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http://www.physics.metu.edu.tr/~hande