<div dir="ltr">Thank you very much!</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jul 13, 2023 at 12:17 PM <<a href="mailto:fabien.tran@vasp.at">fabien.tran@vasp.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<br>
<br>
As mentioned by Peter Blaha, this is not possible to do a calculation <br>
with a hybrid functional using XC_HYB_LDA_*, XC_HYB_GGA_* or <br>
XC_HYB_MGGA_* from Libxc. Actually, without entering into detail, this <br>
is not possible to use Libxc at all for a hybrid calculation (the <br>
results would be wrong).<br>
<br>
The only hybrid functionals that can be used are listed in the user's <br>
guide under "The available functionals" in section "Unscreened and <br>
screened hybrid functionals".<br>
<br>
<br>
On 08.07.2023 13:39, Peter Blaha wrote:<br>
> As was mentioned before, you can't use the XC_HYB_GGA_XC_* switches.<br>
> <br>
> In addition: The manual says for NBAND: use "at least" NE+1. Then<br>
> it should run through.<br>
> <br>
> But this does not mean that such a calculation is good. You should use<br>
> more bands for the second variation HF step, depending on your case.<br>
> <br>
> You have above EF 5 empty Ti-d bands and a Ba-s band. So the minimum<br>
> for NBAND is NE+6, larger values are better.<br>
> Am 08.07.2023 um 09:06 schrieb Natalia Andreeva:<br>
> <br>
>> Dear Professor Blaha,<br>
>> <br>
>> I use wien21.<br>
>> I calculate the BaTiO3 structure, atom 1 is Ba, RMT(Ba) = 2.44;<br>
>> RMT(Ti) = 1.72; RMT(O) = 1.55.<br>
>> First I run the SCF calculation on WC, it converges successfully.<br>
>> Results of scf calculation for WC potential:<br>
>> Insulator, EF-inconsistency corrected<br>
>> :GAP (global) : 0.144257 Ry = 1.963 eV (accurate value if<br>
>> proper k-mesh)<br>
>> Bandranges (emin - emax) and occupancy:<br>
>> :BAN00010: 10 -0.230168 -0.162160 2.00000000<br>
>> :BAN00011: 11 -0.225681 -0.146894 2.00000000<br>
>> :BAN00012: 12 0.215762 0.365039 2.00000000<br>
>> :BAN00013: 13 0.248128 0.370283 2.00000000<br>
>> :BAN00014: 14 0.266208 0.370564 2.00000000<br>
>> :BAN00015: 15 0.318315 0.438250 2.00000000<br>
>> :BAN00016: 16 0.347963 0.440022 2.00000000<br>
>> :BAN00017: 17 0.363037 0.457065 2.00000000<br>
>> :BAN00018: 18 0.427422 0.529925 2.00000000<br>
>> :BAN00019: 19 0.461775 0.531282 2.00000000<br>
>> :BAN00020: 20 0.472709 0.539353 2.00000000<br>
>> :BAN00021: 21 0.683610 0.849512 0.00000000<br>
>> :BAN00022: 22 0.701665 0.850244 0.00000000<br>
>> :BAN00023: 23 0.702723 0.850771 0.00000000<br>
>> :BAN00024: 24 0.852848 1.043061 0.00000000<br>
>> :BAN00025: 25 0.862116 1.102879 0.00000000<br>
>> Energy to separate low and high energystates: 0.16576<br>
>> :NOE : NUMBER OF ELECTRONS = 40.000<br>
>> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5393529588<br>
>> :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5<br>
>> :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ=<br>
>> 56.000 Ba<br>
>> lmax 10<br>
>> <br>
>> This is a hybrid calculation, I use XC_HYB_GGA_XC_B1WC in case.in0,<br>
>> after which I run init_hf_lapw, select nband = 21 (since after<br>
>> calculating on WC nb_occ = 20). When I delete a line for l = 1 from<br>
>> in1, an error still appears.<br>
>> <br>
>> Thank you in advance,<br>
>> With Best Regard,<br>
>> Natalia Andreeva<br>
>> <br>
>> On Fri, Jul 7, 2023 at 6:15 PM Peter Blaha<br>
>> <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> wrote:<br>
>> <br>
>> I need some more information:<br>
>> <br>
>> Are you using wien23 or an earlier version ?<br>
>> <br>
>> What is your system (struct file), in particular what is atom 1; its<br>
>> RMT, ...<br>
>> <br>
>> Such a large EF is rather unusual (except for 5f systems) and for<br>
>> sure the resulting E-parameters as you showed below must lead to<br>
>> ghostbands. Usually it is good to remove the LO for this atom and<br>
>> l-value, at least temporarily, but you must check at what energy<br>
>> would you expect the semicore state and you must not miss it, if it<br>
>> is a real low energy state. ....<br>
>> <br>
>> Is this actually a hybrid calculation ? Does it happen in the first<br>
>> iteration ? Did you start a hybrid calc. from a converged PBE<br>
>> calculation ? ....<br>
>> <br>
>> Am 07.07.2023 um 13:48 schrieb Natalia Andreeva:<br>
>> <br>
>> Dear Professor Blaha,<br>
>> <br>
>> I tried to run calculations for hybrid functionality from libxc, but<br>
>> I get a GHOST BANDS error. The case.scf2 file states that for atom 1<br>
>> with l=1, the energy parameters need to be changed.<br>
>> <br>
>> :WARN : QTL-B value eq. 32.08 in Band of energy 1.68736 ATOM= 1 L= 1<br>
>> :WARN : You should change the E-parameter for this atom and L-value<br>
>> in case.in1 (or try the -in1new switch)<br>
>> The Fermi level in scf2 is<br>
>> :FER : F E R M I - ENERGY(TETRAH.M.)= 1.8321578843<br>
>> I tried setting it to 1.632 instead of the default 0.3 in case.in1,<br>
>> but that didn't fix it.<br>
>> Then I tried to remove the values that have similar energy values in<br>
>> case.scf1 from the case.in1 file (reducing the number of n choices),<br>
>> but this did not lead to a positive result.<br>
>> :E1_0001: E( 1)= 0.7000<br>
>> APW+lo<br>
>> :E1_0001: E( 1)= 0.4094 E(BOTTOM)= 0.409 E(TOP)= -200.000 3 -1 222<br>
>> LOCAL ORBITAL<br>
>> When trying to change the energy parameters and set the in1new flag,<br>
>> an nband error appeared.<br>
>> <br>
>> Thank you in advance,<br>
>> <br>
>> Best Regards,<br>
>> Natalia Andreeva.<br>
>> <br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at:<br>
>> <br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>> <br>
>> --<br>
>> <br>
> -----------------------------------------------------------------------<br>
>> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
>> Phone: +43-158801165300<br>
>> Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
>> WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
>> <br>
> -------------------------------------------------------------------------<br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at:<br>
>> <br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
> --<br>
> Best Regards,<br>
> Natalia Andreeva.<br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
> --<br>
> -----------------------------------------------------------------------<br>
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-158801165300<br>
> Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
> WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
> -------------------------------------------------------------------------<br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature">Best Regards,<br>Natalia Andreeva.<br></div>