[Wien] GHOST BANDS error

Sat Jul 8 09:06:44 CEST 2023

Dear Professor Blaha,

I use wien21.
I calculate the BaTiO3 structure, atom 1 is Ba, RMT(Ba) = 2.44; RMT(Ti) =
1.72; RMT(O) = 1.55.
First I run the SCF calculation on WC, it converges successfully.
Results of scf calculation for WC potential:
Insulator, EF-inconsistency corrected
:GAP (global)   :  0.144257 Ry =     1.963 eV (accurate value if proper
k-mesh)
         Bandranges (emin - emax) and occupancy:
:BAN00010:  10   -0.230168   -0.162160  2.00000000
:BAN00011:  11   -0.225681   -0.146894  2.00000000
:BAN00012:  12    0.215762    0.365039  2.00000000
:BAN00013:  13    0.248128    0.370283  2.00000000
:BAN00014:  14    0.266208    0.370564  2.00000000
:BAN00015:  15    0.318315    0.438250  2.00000000
:BAN00016:  16    0.347963    0.440022  2.00000000
:BAN00017:  17    0.363037    0.457065  2.00000000
:BAN00018:  18    0.427422    0.529925  2.00000000
:BAN00019:  19    0.461775    0.531282  2.00000000
:BAN00020:  20    0.472709    0.539353  2.00000000
:BAN00021:  21    0.683610    0.849512  0.00000000
:BAN00022:  22    0.701665    0.850244  0.00000000
:BAN00023:  23    0.702723    0.850771  0.00000000
:BAN00024:  24    0.852848    1.043061  0.00000000
:BAN00025:  25    0.862116    1.102879  0.00000000
        Energy to separate low and high energystates:    0.16576
:NOE  : NUMBER OF ELECTRONS          =   40.000
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5393529588
:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
:POS001: ATOM   -1 X,Y,Z = 0.00000 0.00000 0.00000  MULT= 1  ZZ= 56.000  Ba
lmax 10

This is a hybrid calculation, I use XC_HYB_GGA_XC_B1WC in case.in0, after
which I run init_hf_lapw, select nband = 21 (since after calculating on WC
nb_occ = 20). When I delete a line for l = 1 from in1, an error still
appears.

Thank you in advance,
With Best Regard,
Natalia Andreeva

On Fri, Jul 7, 2023 at 6:15 PM Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> 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
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
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-- 
Best Regards,
Natalia Andreeva.
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