[Wien] GHOST BANDS error

[Peter Blaha]

I need some more information:

Are you using wien23 or an earlier version ?

What is your system (struct file), in particular what is atom 1; its 
RMT, ...

Such a large EF is rather unusual (except for 5f systems) and for sure 
the resulting E-parameters as you showed below must lead to ghostbands. 
Usually it is good to remove the LO for this atom and l-value, at least 
temporarily, but you must check at what energy would you expect the 
semicore state and you must not miss it, if it is a real low energy 
state. ....

Is this actually a hybrid calculation ? Does it happen in the first 
iteration ? Did you start a hybrid calc. from a converged PBE 
calculation ? ....


Am 07.07.2023 um 13:48 schrieb Natalia Andreeva:
> Dear Professor Blaha,
>
> I tried to run calculations for hybrid functionality from libxc, but I 
> get a GHOST BANDS error. The case.scf2 file states that for atom 1 
> with l=1, the energy parameters need to be changed.
>
> :WARN : QTL-B value eq. 32.08 in Band of energy 1.68736 ATOM= 1 L= 1
> :WARN : You should change the E-parameter for this atom and L-value in 
> case.in1 (or try the -in1new switch)
> The Fermi level in scf2 is
> :FER : F E R M I - ENERGY(TETRAH.M.)= 1.8321578843
> I tried setting it to 1.632 instead of the default 0.3 in case.in1, 
> but that didn't fix it.
> Then I tried to remove the values that have similar energy values in 
> case.scf1 from the case.in1 file (reducing the number of n choices), 
> but this did not lead to a positive result.
> :E1_0001: E( 1)= 0.7000
>               APW+lo
> :E1_0001: E( 1)= 0.4094 E(BOTTOM)= 0.409 E(TOP)= -200.000 3 -1 222
>               LOCAL ORBITAL
> When trying to change the energy parameters and set the in1new flag, 
> an nband error appeared.
>
>
> Thank you in advance,
> Best Regards,
> Natalia Andreeva.
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
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