Thank you very much! With Best Regards, Natalia
On Sat, Jul 8, 2023 at 2:39 PM Peter Blaha <peter.bl...@tuwien.ac.at> 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 >> listw...@zeus.theochem.tuwien.ac.athttp://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 > listw...@zeus.theochem.tuwien.ac.athttp://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.
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