Dear Simon,
If you check the output file of the second SCF calculation, you will see this:
highest occupied, lowest unoccupied level (ev):13.2680 12.9953
This means that the system is metallic, and hence your should not use a
two-step SCF procedure. Just perform the first SCF calculation
Dear Dr. Elie Moujaes,
No, it should be the first column real part of x, second column real part of x,
third and fourth real and imaginary part of y, and so on..
Best regards
Chiara Cignarella
PhD THEOS-EPFL
Switzerland
On 25 Jan 2024, at 15:33, Elio Physics wrote:
Dear all,
I have a
Dear Iurii,
thank you for your response, yes I have noticed this, I thought HP can start
from this 'false state' and calculate the U parameters to correctly reflect the
Mott-insulator behavior.
I also computed a few scf DFT+U with U value of V-3d ranging from 2.7 - 2.9 eV,
many of which
Dear all,
I have a naive question (only to make sure) regarding the format of the phonon
eigenvector at a certain point q, produced in the .eig or (matdyn.modes)
file(s).
Let us take a phonon wave vector:
q = (0.00041 -0.288465197 0.0 )
Dear Yin-Ying,
Hi.
My understanding is that since Hubbard model is valid on localized basis sets
(if very much localized, then only on-site correction is enough) and since
Wannier functions are localized ones, them that basis well represents the
Hubbard corrections.
Bests,
Mahmoud Payami
Sending again since I feel it didn't work.
Am Donnerstag, Januar 25, 2024 12:59 CET, schrieb "Simon Imanuel Rombauer"
:
> Dear Iurii,
>
> thank you for your response, yes I have noticed this, I thought HP can start
> from this 'false state' and calculate the U parameters to correctly reflect
Dear Simon,
You can compute Hubbard parameters using HP on top of the metallic ground state
(i.e. with U=0 for your system). Just do one scf with smearing in that case.
> Would you suggest to take a parameter set from this (e.g
> LVO_5.0_2.7_0.0/scf2.out: highest occupied, lowest
Dear Chiara,
Thank you for your response. So basically, the first, 3rd, and 5th columns
constitute the real parts, whereas the 2nd, 4th, and 6th are imaginary parts.
Regards
From: users on behalf of Chiara
Cignarella via users
Sent: Thursday, January 25,
Dear users and experts,
I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The
attached input file is for the vc-relax calculation.
calculation='vc-relax'
restart_mode='from_scratch',
prefix='zn'
pseudo_dir = '.'
outdir='tmp'
verbosity='high'
etot_conv_thr = 1.0D-5
