Thank you very much!
On Thu, Jul 13, 2023 at 12:17 PM wrote:
> 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 t
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 wron
Thank you very much!
With Best Regards,
Natalia
On Sat, Jul 8, 2023 at 2:39 PM 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 mea
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 yo
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) :
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 ghostban
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 shou
Thanks again, Dr. Marks. I figured out that -in1ef means to let WIEN2k run
by default settings after my reply. I am trying to simulate EELS O K-edge
in SrTiO3 using TELNES3 bundled with WIEN2k. I might not need very high
precision, but just to see how accurate the simulation can be.
Just to check,
I use APW following the reasoning in the user guide - it converges for a
smaller RKMAX and is variationally better.
I am not an expert with TELNES, but my understanding is that things like
how core holes are treated will dominate the accuracy, plus of course any
chanelling of the high energy Bloch
Thanks, Dr. Marks. I will try -in1ef. The default case.in1 does use APW for
all orbitals, and
works for my calculation. But just from the manual only the valence d and
f-orbitals are recommended to use APW (obsolete now?). The following is the
default case.in1:
WFFIL EF=.42168 (WFFIL, WFPRI, ENF
Hi all,
I am running a calculation for SrTiO3 empty DOS using the newest version of
WIEN2k. An error I got is
Error in LAPW2
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
which occurred during the very first round when I used RKmax = 8. .scf2
file shows:
Q
My email was not completely clear. I suggest that you just use the
case.in1 that you sent without other options.
I am not clear what you are trying to do, and if you explain more
someone may be able to help. From the sounds of it you want the
unoccupied DOS to be "more accurate". What is limiting
Your linearization energies look very strange. I suggest that you use
the default case.in1 and APW (is there a reason you want to use LAPW?)
For most problems that I know of -in1new is now obsolete, replaced by
-in1ef (which is done automatically with the default case.in1). Then
just increase RKMAX
13 matches
Mail list logo
