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
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
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
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
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
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