[Wien] GHOST BANDS error
Natalia Andreeva
nvandr at gmail.com
Thu Jul 13 17:36:15 CEST 2023
Thank you very much!
On Thu, Jul 13, 2023 at 12:17 PM <fabien.tran at vasp.at> wrote:
> Hi,
>
> As mentioned by Peter Blaha, this is not possible to do a calculation
> with a hybrid functional using XC_HYB_LDA_*, XC_HYB_GGA_* or
> XC_HYB_MGGA_* from Libxc. Actually, without entering into detail, this
> is not possible to use Libxc at all for a hybrid calculation (the
> results would be wrong).
>
> The only hybrid functionals that can be used are listed in the user's
> guide under "The available functionals" in section "Unscreened and
> screened hybrid functionals".
>
>
> On 08.07.2023 13:39, Peter Blaha wrote:
> > 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.
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> SEARCH the MAILING-LIST at:
> >>
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >>
> >> --
> >>
> > -----------------------------------------------------------------------
> >> 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
> >>
> > -------------------------------------------------------------------------
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> SEARCH the MAILING-LIST at:
> >>
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> > --
> > Best Regards,
> > Natalia Andreeva.
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> > --
> > -----------------------------------------------------------------------
> > 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
> > -------------------------------------------------------------------------
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
Best Regards,
Natalia Andreeva.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230713/c6cce41f/attachment.htm>
More information about the Wien
mailing list