The material is a cubic spinel...
On Sat, Nov 27, 2021, 22:56 shamik chakrabarti
wrote:
> Is it 2x2x1
>
> On Sat, Nov 27, 2021, 21:45 shamik chakrabarti
> wrote:
>
>> Dear Dr. Tran,
>>
>>How to set the number of k points to 4 as there are
>> three variables nx, ny, nz?
>>
Is it 2x2x1
On Sat, Nov 27, 2021, 21:45 shamik chakrabarti
wrote:
> Dear Dr. Tran,
>
>How to set the number of k points to 4 as there are
> three variables nx, ny, nz?
>
> On Sat, 27 Nov 2021 at 21:34, Tran, Fabien
> wrote:
>
>> It would be a wrong procedure. There is no
Dear Dr. Tran,
How to set the number of k points to 4 as there are
three variables nx, ny, nz?
On Sat, 27 Nov 2021 at 21:34, Tran, Fabien wrote:
> It would be a wrong procedure. There is no option -hf with lapw1.
> "x hf -up" and "x hf -dn" after the two "x lapw1" are
It would be a wrong procedure. There is no option -hf with lapw1.
"x hf -up" and "x hf -dn" after the two "x lapw1" are missing.
Also, for a hybrid or Hartree-Fock calculation the scripts run(sp)_lapw do a few
more things (like additional "x lapw2" and some "mv" and "cp") that are
necessary.
Dear Prof. Blaha,
I have 56 atoms supercell & it is converged with one
k-point. In this regard should I do the following;
(1) save_lapw case_1kpoint
(2) run_kgenhf_lapw for 4 kpoints
(3) x lapw1 -hf -up
(4) x lapw1 -hf -dn
(5) x lapw2 -hf -qtl -up
(6) x lapw2 -hf -qtl -dn
(7) x
Is this a calculation with just one k-point ?
Yes. It is a calculation with one k point
Then everything is clear.
Obviously, with one k-point in the BZ one cannot use the tetrahedra
method. There are no bands (E as funktion of k), but just one eigenvalue
"per band". In principle, your
Dear Prof. Blaha,
Answering your question as follows;
On Sat, 27 Nov 2021 at 19:55, Peter Blaha
wrote:
> No. You have to "understand" your results.
> Once you understand them, you can decide if you neglect something or not.
>
> Is this a calculation with just one k-point ?
>
No. You have to "understand" your results.
Once you understand them, you can decide if you neglect something or not.
Is this a calculation with just one k-point ?
look into case.outputt
These are data without broadening and you should see how many electrons
(integral of DOS, 3rd column) are
Yes, the gap 2.875 eV is the value found from SCF. I have tried with
broadening 0.001 & also with 0.000...however, it shows no improvement. Is
it due to numerical noise & can be neglected?
On Sat, 27 Nov 2021 at 18:30, Tran, Fabien wrote:
> Is 2.875 eV the value of :GAP in case.scf? If yes, it
Is 2.875 eV the value of :GAP in case.scf? If yes, it looks like if the Fermi
energy
is not placed correctly on the DOS, because the gap between the valence and
conduction band seems to be close to 2.875 eV.
Could it be due to the broadening in case.int? Try to execute tetra with a
reduced (or
I think you made everything ok.
You are limited by the memory access (50GB/s with DDR4-3200 memory).
The most recent Intel processors support DDR5 RAM, which boosts the
memory access from 50 to 77 GB/s. They should be significantly faster
under full load.
Fast memory is more important than
And of course there must be a spin-orbit splitting into 5/2 and 7/2
(look at your core eigenvalues for l=1 or 2), but they should be
completely occupied for one spin and thus the total L is zero.
Am 27.11.2021 um 09:47 schrieb Fecher, Gerhard:
when talking about the orbital momentum, you
when talking about the orbital momentum, you missed the difference between
capital L and lower case l
If you would not find f-electrons (l=3) in Gd, then something would be
completely wrong
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be
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