For VASP.5.1 the aspherical contributions are properly accounted for in the Kohn-Sham potential as well. This
is essential for accurate total energies and band structure calculations for f-elements (e.g. ceria), all 3d-elements
(transition metal oxides), and magnetic atoms in the 2nd row (B-F atom).
1.My question is :Is not necessary to set "LASPH=.TRUE."when I relax the system ?And what about computing the DOS?
2.what's the difference between the result with LASPH=.TRUE and that with LASPH=.FALSE. in the energy and the bandstructure?
Some questions about label 'LASPH'
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VASP001
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Some questions about label 'LASPH'
Last edited by VASP001 on Fri Oct 30, 2009 4:57 pm, edited 1 time in total.
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support_vasp
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Re: Some questions about label 'LASPH'
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