Dear Veronique,
the option [-r] should work now (you need to fetch the most recent version from
GitHub and recompile the code). There was indeed a problem with array
allocation that caused a segfault. Thanks for reporting that!
I tested you FeSe structure. Technically f2b runs, but this
Dear Asif,
I am glad it worked for you. I think your unfolded band structure is OK. I am
not sure what you refer to as "numerical precision of the unfolding procedure",
but sometime weights go down to 0.0001. So, 0.2 is not so small. The plotting
script has a weight threshold to display (wth =
Dear Sir,
I am thankful for your help. I am able to plot the correct unfolded band
structure with the update plotting script.
I have one more question regarding the bands with small Bloch vector
weights. In my calculated band structure (M_0.5M'_0.5 X_2), there are bands
with Bloch weight < 0.2
Dear Prof. Tran,
. . . . . . . . . I have started a fresh calculation in a new
directory.
Thanks for your advice.
With regards,
On Wed, Jan 12, 2022, 14:30 Tran, Fabien wrote:
> I forgot to mention that before restarting the HSE calculation you should
> have executed
> clean_lapw to
I forgot to mention that before restarting the HSE calculation you should have
executed
clean_lapw to delete the possibly present case.vectorhf or case.vectorhf_from
the old HSE
calculation. They may perturb the convergemce.
From: Wien on behalf of
Dear Prof. Blaha & Prof. Tran,
I have started Full HYbrid
with alpha = 0.05 from scratch ( I have restored the GGA calculation in a
new folder & started the Hybrid after that). Let see what will happen.
Thanks for your advice.
with regards,
On Wed,
But with GGA+U the simulated voltage is not matching with experiment...
On Wed, 12 Jan 2022 at 14:00, Peter Blaha
wrote:
> If your present calculation "diverged", I'd restore the GGA+U calculation.
>
> Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
> > Dear Prof. Blaha,
> >
Do first a GGA PBE calculation, save it, and then the HSE calculation with
alpha=0.05 and with the default case.inm (MSR1).
From: Wien on behalf of shamik
chakrabarti
Sent: Wednesday, January 12, 2022 9:19 AM
To: A Mailing list for WIEN2k users
If your present calculation "diverged", I'd restore the GGA+U calculation.
Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
Dear Prof. Blaha,
By grid to 0.01, I mean the mixing parameter in
case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing
the
Dear Prof. Blaha,
By grid to 0.01, I mean the mixing parameter in
case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing the
alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with 0.05 as
alpha from the scratch?
Looking forward to your reply.
I'm not too surprised. In HSE there is not only a dependency on the
density (which is "mixed") but also on the wave functions. This HF
potential due to them is "mixed" with 100 %.
Maybe it helps when using a small alpha at the beginning (0.05 instead
of 0.25) for the amount of HF (case.inhf),
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