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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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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