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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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
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