[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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>
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>
>
> --
> 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
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
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