Thank you very much! On Thu, Jul 13, 2023 at 12:17 PM <fabien.t...@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.bl...@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@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.bl...@tuwien.ac.at > >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > >> > > ------------------------------------------------------------------------- > >> _______________________________________________ > >> Wien mailing list > >> Wien@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@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.bl...@tuwien.ac.at > > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > > ------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien@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@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@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