[Wien] GHOST BANDS error

Peter Blaha peter.blaha at tuwien.ac.at
Sat Jul 8 13:39:32 CEST 2023


As was mentioned before, you can't use the XC_HYB_GGA_XC_* switches.


In addition: The manual says for   NBAND:  use "at least" NE+1. Then it 
should run through.

But this does not mean that such a calculation is good. You should use 
more bands for the second variation HF step, depending on your case.

You have above EF  5 empty Ti-d bands and a Ba-s band. So the minimum 
for NBAND is NE+6, larger values are better.

Am 08.07.2023 um 09:06 schrieb Natalia Andreeva:
> 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           
>     WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
>     -------------------------------------------------------------------------
>
>     _______________________________________________
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>     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>     SEARCH the MAILING-LIST at:
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>
>
>
> -- 
> 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           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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