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.
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Best Regards,
Natalia Andreeva.
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-----------------------------------------------------------------------
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
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