<div dir="ltr"><div>Dear Professor Blaha,</div><div><br></div><div>I use wien21.<br>I calculate the BaTiO3 structure, atom 1 is Ba, RMT(Ba) = 2.44; 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 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= 56.000 Ba<br>lmax 10<br><br>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.</div><div><br></div><div>Thank you in advance,</div><div>With Best Regard,</div><div>Natalia Andreeva<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jul 7, 2023 at 6:15 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.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">
<div>
<p>I need some more information:</p>
<p>Are you using wien23 or an earlier version ?</p>
<p>What is your system (struct file), in particular what is atom 1;
its RMT, ...</p>
<p>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. ....<br>
</p>
<p>Is this actually a hybrid calculation ? Does it happen in the
first iteration ? Did you start a hybrid calc. from a converged
PBE calculation ? ....</p>
<p><br>
</p>
<div>Am 07.07.2023 um 13:48 schrieb Natalia
Andreeva:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Professor Blaha,</div>
<div><br>
</div>
<div>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.<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 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, but that didn't fix it.<br>
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.<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, an nband error appeared.<br>
</div>
<div><span class="gmail_signature_prefix"><br>
</span></div>
<div><span class="gmail_signature_prefix"><br>
</span></div>
<div><span class="gmail_signature_prefix">Thank you in advance,
</span><br>
</div>
<div>
<div dir="ltr" class="gmail_signature">Best Regards,<br>
Natalia Andreeva.<br>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
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<pre cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>
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</blockquote></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature">Best Regards,<br>Natalia Andreeva.<br></div>