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
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abraja
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G0W0- error
Last edited by abraja on Tue Feb 02, 2010 3:00 am, edited 1 time in total.
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admin
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G0W0- error
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)
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)
Last edited by admin on Thu Mar 18, 2010 11:57 am, edited 1 time in total.