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G0W0- error

Posted: Tue Feb 02, 2010 3:00 am
by abraja
hi all,
When I tried to do G0W0 calculation for the system DyN, I got the following error:

internal error in SET_CORE_WF: core electrons incorrect
57.00000000000000 62.00000000000000


But I could successfully do it for the same system with the same pseudopotential for GGA and LDA+U calculations.

Any help will be appreciated.
thanks
raja.

G0W0- error

Posted: Thu Mar 18, 2010 11:57 am
by admin
in the current version of vasp.5.2 (vasp.5.2.2) the core integration assumes automatically that all core shells are completely filled. Therefore vasp crashes -if the routine explicitely calculating the core charge is called- for all pseudopotentials in which f-electrons are localised in the core (rare-earth _3 and _2 pseudopotentials, the Dy PP in your case) instead of being in valence.
this 'bug' will be fixed in the latest version of vasp.5.2, but it requires new pseudopotentials, giving explicite information about the core state occupancies (these potentials are just being generated)